UUID,monomer_ID,ter_ID_1,ter_ID_2,smiles_list,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,check_eq,check_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_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,DP,n_mol,n_atom,n_atom_mean,n_atom_var,mol_weight,Mn,Mw,Mw/Mn,name,density,Rg,self-diffusion,Cp,Cv,compressibility,isentropic_compressibility,bulk_modulus,isentropic_bulk_modulus,volume_expansion,linear_expansion,r2,static_dielectric_const,nematic_order_parameter,linker_length,refractive_index,qm_dipole_monomer1,dielectric_const_dc,forcefield
312a307d-fdba-404a-85c5-761005922fd6,entry_CORE41_SC4_NON_LADDER,CH3,,[*]CCCCc1cnn2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnn2ccc([*])nc12,entry_CORE41_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,173.219,171.584,-1453029.032,-8.280816733,0.553405455,-1.939090931,-0.432446617,0.35160245,20.48537224,26.40561578,19.0465143,16.00398665,1.356450966,-0.880401772,2.58149154,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7132.048999999991/7132.048999999991/7132.048999999991/7132.048999999991/7132.048999999991/7132.048999999991/7132.048999999991/7132.048999999991/7132.048999999991/7132.048999999991,7132.049,7132.049,1,entry_CORE41_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.186603197,18.15463196,1.08e-12,3346.950431,3155.970143,1.93e-10,1.82e-10,5178156642.0,5491042886.0,0.000381296,0.000127099,20.10855369,1.138194989,0.028399162,4,1.6260088618693003,2.017599563364146,2.7820998078774974,GAFF2_mod
4141e02b-4c26-4375-bacc-23a4cfbc4384,entry_CORE9_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1CN(C)CC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1CN(C)CC1[*],entry_CORE9_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.323,214.816,-1384604.017,-8.516019778,2.961934203,-0.241630638,0.071997445,-0.510784507,22.82553108,28.3815457,20.10243756,19.99260997,0.059655471,-0.248856972,0.600356425,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952,5107.114,5107.114,1,entry_CORE9_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.936749981,19.12893934,1.03e-11,4456.821769,4050.038927,4.06e-10,3.69e-10,2464645264.0,2712169484.0,0.000717793,0.000239264,20.02741277,1.17854929,0.046273854,7,1.5067283838160257,0.5696225152660735,2.4487797125968527,GAFF2_mod
79829084-dd92-4c20-929e-3d1b44aac1ae,entry_CORE12_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnn2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnn2ccc([*])cc12,entry_CORE12_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.258,192.528,-1514174.24,-7.845887967,1.099401216,-0.167869126,1.045139039,1.731035893,23.06127715,24.94858166,22.90396759,21.3312822,4.085171966,-1.065336723,3.367147291,35,10,988/988/988/988/988/988/988/988/988/988,988,0,6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885,6549.1,6549.1,1,entry_CORE12_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.12742675,18.30104132,8.12e-13,3338.794942,3189.143046,2.24e-10,2.14e-10,4467824601.0,4677396740.0,0.000354708,0.000118236,14.42132737,1.105479087,0.048194746,5,1.6218876113891993,2.029034479046661,2.7359985109777627,GAFF2_mod
6e0f888b-4b9d-46f6-9fc1-71b415e7f1bd,entry_CORE39_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2ncc([*])nc12,entry_CORE39_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,173.219,171.32,-1453101.809,-8.525578329,0.677362964,0.324436957,-1.778545515,-1.168884483,20.54866572,21.99393409,23.14411384,16.50794922,3.080873155,-2.255971548,1.950492143,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999,7132.049,7132.049,1,entry_CORE39_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.195892762,19.0701643,1.25e-12,3504.74116,3192.669692,2.31e-10,2.11e-10,4332095934.0,4755395267.0,0.00053556,0.00017852,17.68165708,1.329383352,0.027250125,4,1.6346004171113742,2.1528526244479003,3.001301875620678,GAFF2_mod
16c9d7f8-ae7f-41d0-8086-45746c240fc1,entry_CORE45_SC2_NON_LADDER,CH3,,[*]CCc1con2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1con2ncc([*])c12,entry_CORE45_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,134.138,124.888,-1198360.052,-8.470649943,1.827804451,-3.620117637,-0.834734342,-0.521325004,14.30916802,17.32291343,15.6275854,9.977005223,-0.721560026,0.980706776,-0.811625241,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006,8346.626,8346.626,1,entry_CORE45_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.306383777,19.21945362,4.11e-13,2849.097365,2671.961202,2.28e-10,2.14e-10,4388417466.0,4678679045.0,0.000417962,0.000139321,19.71698893,1.23139622,0.028068943,2,1.620596962247147,3.751508081722367,2.857730734044681,GAFF2_mod
8621e9c2-fc22-4444-b3f3-99029cc6d251,entry_CORE30_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2ccc([*])nn12,entry_CORE30_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,200.285,209.216,-1617415.113,-7.684514338,0.703503653,0.918765262,0.892155351,0.625496167,24.98146692,25.90971374,30.19341585,18.84127117,-1.270319252,2.769958531,1.900909777,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986,6439.19,6439.19,1,entry_CORE30_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.097190734,18.25352574,2.23e-12,3764.769364,3389.169576,2.79e-10,2.51e-10,3580538494.0,3977278179.0,0.000619068,0.000206356,13.53543455,1.098624998,0.041199543,6,1.6067560174053621,1.4252425168747787,2.6802898974683402,GAFF2_mod
ab187c05-e49a-4faf-8c4d-963059ee57e1,entry_CORE114_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2cc3ncc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2cc3ncc([*])cn3c2c1,entry_CORE114_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,203.016,-1711265.278,-7.408322689,0.36276372,-0.926285659,0.804559469,-2.781920793,27.95139969,37.21874483,21.66701608,24.96843815,8.158306857,0.382693808,-4.174723417,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016,7319.31,7319.31,1,entry_CORE114_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185835894,19.65226056,6.78e-13,3109.641588,3017.973744,2.34e-10,2.27e-10,4278306388.0,4407835390.0,0.000290251,9.68e-05,15.24261281,1.129271862,0.065462579,3,1.735592947002835,3.040461208394604,3.141554739685986,GAFF2_mod
cd2986fb-c914-4caa-aec1-7f63487e1996,entry_CORE33_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2ncc([*])cc12,entry_CORE33_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.177,141.936,-1204437.956,-8.179179876,1.249262059,-1.561919395,0.470930646,-0.445085888,17.65074704,21.5179374,19.69510113,11.73920261,-1.553760158,2.436487302,-0.32356432,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011,7527.274,7527.274,1,entry_CORE33_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.222316987,19.41762763,4.19e-13,3105.559934,3036.721439,1.72e-10,1.68e-10,5821880864.0,5953870145.0,0.000219464,7.32e-05,27.71381722,1.483789917,0.023291784,2,1.6790172290116883,1.6909965456841987,3.302888772318088,GAFF2_mod
4827d882-8ee8-4471-aa0d-7b0ae0fdfe69,entry_CORE25_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2ncc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2ncc([*])cc2c1,entry_CORE25_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,184.242,185.76,-1511073.146,-9.18188284,0.199419277,-1.205021633,4.038330699,0.785492707,23.34463748,30.08175383,21.51775123,18.43440736,0.620019607,-5.947203469,-0.349498125,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005,7031.266,7031.266,1,entry_CORE25_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.132341606,23.95216604,9.62e-13,3126.183946,3020.285567,2.8e-10,2.7e-10,3576617284.0,3702082696.0,0.000334242,0.000111414,34.79341884,1.339738718,0.060888094,4,1.6436613244910823,4.286862578067322,3.041361267627779,GAFF2_mod
90b7ee72-c34a-47b7-a982-d3590416f0d2,entry_CORE153_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE153_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.357,256.384,-1979027.24,-7.775604538,1.035681947,-0.037229396,1.232443424,-0.699355905,33.30096929,43.3985656,30.35648115,26.14786112,4.860762543,5.981363723,-3.30884164,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001,6513.352,6513.352,1,entry_CORE153_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.104796114,20.53256249,1.65e-12,3363.959653,3197.791839,3.12e-10,2.97e-10,3207056749.0,3373749219.0,0.000436614,0.000145538,23.63539426,1.252598614,0.076479987,6,1.6668729118562626,1.4175335985950166,3.031063918280176,GAFF2_mod
75e7f66d-f162-4488-939c-134f8b71c6db,entry_CORE130_SC2_NON_LADDER,CH3,,[*]CCc1cnc2nc3occ([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2nc3occ([*])n3c2c1,entry_CORE130_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,185.186,164.264,-1644297.722,-8.502815515,1.104435231,0.600717143,2.867058692,5.908175219,20.84088448,29.87614081,14.32491556,18.32159707,2.751946404,-1.235790422,2.733575688,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018,8733.812,8733.812,1,entry_CORE130_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.319570102,19.52476382,1.43e-13,2678.16292,2655.909698,1.96e-10,1.95e-10,5096595260.0,5139254931.0,0.000138473,4.62e-05,22.26314583,1.437509708,0.049569395,2,1.6724265865414902,6.594499302272504,3.2345203953708213,GAFF2_mod
e7703f2a-ef0f-40c6-83dd-451eea890938,entry_CORE139_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2c(c1)Cc1cc([*])ccc1C2,entry_CORE139_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.357,256.256,-1979008.305,-8.940441618,1.318477729,-0.631919287,0.412226468,1.718298494,30.99255965,33.03494678,32.01373447,27.9289977,6.369052627,-2.399685651,1.587127549,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001,6513.352,6513.352,1,entry_CORE139_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.081515009,21.32839586,1.62e-12,3444.787321,3301.79774,2.65e-10,2.54e-10,3769225021.0,3932327565.0,0.000369588,0.000123196,20.73885314,1.108839306,0.052638945,5,1.5934736315570466,1.8766465731951263,2.6479975204676025,GAFF2_mod
14a05869-7733-44de-962f-67e73f2a7da5,entry_CORE101_SC1_NON_LADDER,CH3,,[*]Cc1ccc2nc3occ([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2nc3occ([*])c3nc2c1,entry_CORE101_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.182,161.392,-1599047.668,-8.727273748,-0.190902611,0.003079127,0.732954216,-0.599978733,22.70479734,36.26118634,16.79625151,15.05695418,0.361696586,0.242234544,-4.249325,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051,9139.17,9139.17,1,entry_CORE101_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.240801979,24.88724836,8.51e-14,2523.777883,2493.859203,2.53e-10,2.5e-10,3947750655.0,3995169792.0,0.000176937,5.9e-05,37.08319178,1.088198171,0.053464085,1,1.7084148385691877,0.9472095036619629,3.006879431643384,GAFF2_mod
2ef87528-dc1b-4151-8086-9273e80619f3,entry_CORE11_SC1_NON_LADDER,CH3,,[*]Cc1cnc2ccc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2ccc([*])nc2n1,entry_CORE11_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.149,131.664,-1243383.816,-9.423912869,-0.161895241,-0.428425515,0.617528552,-1.71598616,17.2412566,25.84187768,10.2936834,15.58820872,0.791428491,-0.679790474,-2.28905613,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026,8905.308,8905.308,1,entry_CORE11_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210206853,22.0881181,3.21e-13,2621.463748,2582.655476,2.72e-10,2.68e-10,3675188550.0,3730252044.0,0.000206061,6.87e-05,42.635876,1.175392485,0.041159019,1,1.656651706872626,1.8733655371415845,2.919887362883985,GAFF2_mod
d56091af-8719-4560-8c3c-838f30897414,entry_CORE13_SC3_NON_LADDER,CH3,,[*]CCCc1coc2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1coc2ccc([*])nc12,entry_CORE13_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.188,155.664,-1359841.494,-8.751037588,0.929305034,0.497573736,-0.632961701,-0.720634648,18.39568877,21.99298028,18.70169888,14.49238715,2.701003668,-1.139040219,2.777348088,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7511.906000000012/7511.906000000012/7511.906000000012/7511.906000000012/7511.906000000012/7511.906000000012/7511.906000000012/7511.906000000012/7511.906000000012/7511.906000000012,7511.906,7511.906,1,entry_CORE13_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.190770574,17.15194438,8.61e-13,3297.131312,3049.598004,2.89e-10,2.67e-10,3466727637.0,3747585116.0,0.000532349,0.00017745,14.86681487,1.10206615,0.02279798,3,1.6108971582239766,1.080525073095435,2.6970558043740835,GAFF2_mod
8ce33d05-062d-48e4-acb0-122f2b49c1a0,entry_CORE9_SC5_NON_LADDER,CH3,,[*]CCCCCC1CN(C)CC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1CN(C)CC1[*],entry_CORE9_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,153.269,181.584,-1178059.687,-8.516592139,2.917009417,0.218634354,-0.042122105,0.414812686,19.10029458,22.77685979,18.06366834,16.46035561,-0.162105129,0.423854434,0.017063495,33,10,998/998/998/998/998/998/998/998/998/998,998,0,5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953,5087.947,5087.947,1,entry_CORE9_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.95786784,17.70395774,7.32e-12,4338.4524,3954.91183,3.59e-10,3.27e-10,2785418482.0,3055356150.0,0.000662746,0.000220915,19.75571186,1.279505983,0.045904363,5,1.5141152955311814,0.4707916916696417,2.5720511111614766,GAFF2_mod
6ed59eee-66e3-4c18-b230-799bc22b72e1,entry_CORE89_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2cc3ccc([*])cc3nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2cc3ccc([*])cc3nc2n1,entry_CORE89_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.263,209.0,-1853539.41,-8.592243799,-0.692960416,0.125801383,-0.982854997,1.288021057,29.85926916,45.76860291,23.27285438,20.5363502,6.380303521,1.759779627,-4.302641726,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7774.2750000000215/7774.2750000000215/7774.2750000000215/7774.2750000000215/7774.2750000000215/7774.2750000000215/7774.2750000000215/7774.2750000000215/7774.2750000000215/7774.2750000000215,7774.275,7774.275,1,entry_CORE89_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179259046,20.05058465,6.37e-13,2961.42471,2814.168488,2.89e-10,2.74e-10,3468833534.0,3650007799.0,0.000408343,0.000136114,20.66737914,1.128438611,0.040785213,3,1.735516337993517,1.6250625146030475,3.1404555704424277,GAFF2_mod
661e419a-d25d-4201-a2ca-a5cc4b526b4b,entry_CORE139_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2c(c1)Cc1cc([*])ccc1C2,entry_CORE139_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,235.33,240.128,-1875738.461,-8.913880772,1.315107107,-0.349266376,-0.101735482,2.020182978,29.94850314,36.10844185,25.05195002,28.68511756,5.266029828,-1.032908809,0.810579219,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004,6619.31,6619.31,1,entry_CORE139_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.098535499,23.41450906,5.34e-13,3239.086038,3098.786584,2.62e-10,2.51e-10,3811457639.0,3984094161.0,0.000366655,0.000122218,40.28224479,1.080881008,0.051288234,4,1.6230594788008406,2.0526754186434086,2.715203079725256,GAFF2_mod
045d8750-f695-4d4f-922a-5dd20faa314c,entry_CORE85_SC4_NON_LADDER,CH3,,[*]CCCCC1CNC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CNC2CCC([*])N12,entry_CORE85_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.268,183.384,-1320310.443,-8.371190587,2.683223088,-0.198638424,0.180516387,-1.485118118,19.36214874,22.25283046,18.74658322,17.08703254,0.203966387,-0.470936132,-1.198253835,33,10,998/998/998/998/998/998/998/998/998/998,998,0,5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958,5516.914,5516.914,1,entry_CORE85_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.054188349,16.98055075,7.58e-13,3996.359404,3772.853433,2.4e-10,2.27e-10,4162275861.0,4408774296.0,0.000434312,0.000144771,12.62162005,1.172175472,0.043416622,4,1.531588475027208,1.5091783240812198,2.5179387288361683,GAFF2_mod
eceee24c-c3de-4caa-9433-6a28cc53f8c0,entry_CORE8_SC3_NON_LADDER,CH3,,[*]CCCC1COCC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1COCC1[*],entry_CORE8_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,112.172,127.8,-920427.7305,-9.563011765,2.841341483,-1.337193686,-0.839266273,0.681727082,12.78178925,14.7761061,11.46403498,12.10522668,0.401640786,-0.017906863,-0.459507162,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,5638.66999999996/5638.66999999996/5638.66999999996/5638.66999999996/5638.66999999996/5638.66999999996/5638.66999999996/5638.66999999996/5638.66999999996/5638.66999999996,5638.67,5638.67,1,entry_CORE8_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.041494846,19.37757083,1.84e-12,3839.349374,3589.33679,2.82e-10,2.64e-10,3547961177.0,3795051098.0,0.000494197,0.000164732,21.35087064,1.797090005,0.028861461,3,1.5105766643194265,1.7196530595459691,3.078931863786405,GAFF2_mod
0ab348f5-8b74-40a8-962a-208574e9cf1b,entry_CORE26_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2ccc([*])cc2c1,entry_CORE26_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.239,177.336,-1323546.404,-8.171896409,0.883328817,-0.380293689,-0.051591803,-0.109556896,23.10544234,30.82598017,16.4083892,22.08195765,4.318424326,1.285630852,2.361813829,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6759.630000000018/6759.630000000018/6759.630000000018/6759.630000000018/6759.630000000018/6759.630000000018/6759.630000000018/6759.630000000018/6759.630000000018/6759.630000000018,6759.63,6759.63,1,entry_CORE26_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.082527105,23.51368267,6.68e-13,3388.187739,3290.523357,2.74e-10,2.66e-10,3649513359.0,3757881957.0,0.000310601,0.000103534,28.63501527,1.041563072,0.052547607,3,1.6733886822578625,0.39910865374127674,2.841792753908706,GAFF2_mod
0bdc8250-45c1-48b9-9b4c-363ba004b741,entry_CORE136_SC1_NON_LADDER,CH3,,[*]Cc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2oc3ncc([*])cc3c2n1,entry_CORE136_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.182,161.656,-1599086.364,-8.819745486,0.223683734,-1.480230386,1.098257951,0.102957545,21.86439718,32.79025189,21.23516968,11.56776998,1.45254113,-1.189154002,0.206139328,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051,9139.17,9139.17,1,entry_CORE136_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.249381431,18.98437085,4.57e-13,2578.893744,2521.717614,2.73e-10,2.67e-10,3664737807.0,3747751479.0,0.000254612,8.49e-05,19.84662753,1.130158065,0.029613747,1,1.6807757425239864,1.846037046931847,2.9551651616570576,GAFF2_mod
193beb24-7a49-4441-8cf7-1c25b2ef2ca5,entry_CORE38_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2ncc([*])cn12,entry_CORE38_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.204,158.808,-1307639.152,-7.571553013,0.888821239,-1.773483398,-2.423311013,-1.618558511,20.00211041,26.44696612,19.17738854,14.38197657,-2.465081951,0.507747941,3.607722744,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001,7149.25,7149.25,1,entry_CORE38_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.18737235,19.26246975,1.01e-12,3448.786053,3168.189524,2.5e-10,2.29e-10,4009519082.0,4364166406.0,0.00052614,0.00017538,20.58395607,1.20791809,0.054897001,3,1.6818186755970677,3.411365017443787,3.0364321475870746,GAFF2_mod
d25bf9db-f0da-4f40-917d-1768128c0e51,entry_CORE107_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]c2nc3[nH]cc([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]c2nc3[nH]cc([*])c3cc12,entry_CORE107_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.295,221.16,-1859909.107,-7.500076225,1.156453846,0.772018364,0.434399865,0.533603671,28.04126725,29.86412263,35.11678386,19.14289525,-4.138274104,3.463100084,0.256341832,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997,7014.215,7014.215,1,entry_CORE107_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.209748834,18.35029229,7.14e-13,3542.626944,3201.517205,2.89e-10,2.6e-10,3566948346.0,3924822160.0,0.000626731,0.00020891,18.78549658,1.317507753,0.059809165,5,1.6844362883271196,1.0341414191346998,3.1548333624332425,GAFF2_mod
6f44d134-8d1d-4d90-8faf-0ff332014528,entry_CORE87_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2cc3[nH]cc([*])[nH]c3cc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2cc3[nH]cc([*])[nH]c3cc2o1,entry_CORE87_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,242.278,225.664,-2109487.835,-6.518550516,2.010657549,-0.206602822,1.819827596,-0.595725194,28.03537627,37.53427919,22.41848376,24.15336584,2.740320137,-1.121453065,4.462979102,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7540.688/7540.688/7540.688/7540.688/7540.688/7540.688/7540.688/7540.688/7540.688/7540.688,7540.688,7540.688,1,entry_CORE87_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.257157439,21.85157218,7.27e-13,2975.095357,2859.309292,2.53e-10,2.43e-10,3956891245.0,4117026366.0,0.000349903,0.000116634,19.09191867,1.278834849,0.070720956,4,1.655009105919512,1.9259661762315146,3.017889989676503,GAFF2_mod
d44bf474-d765-41e6-8d3a-74fee86468fb,entry_CORE159_SC2_NON_LADDER,CH3,,[*]CCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE159_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.214,171.368,-1550047.272,-7.838417783,1.404597973,3.114146395,-0.386971942,0.354862223,22.38096765,31.48405736,21.00949881,14.64934677,-1.004421902,2.040649399,2.748798479,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015,7908.272,7908.272,1,entry_CORE159_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.257206476,16.4428646,3.48e-13,2795.781467,2762.120961,1.65e-10,1.63e-10,6070686740.0,6144022455.0,0.000151935,5.06e-05,15.02441904,1.258972921,0.032357566,2,1.7021185270851236,3.1580978849141537,3.1561804012464307,GAFF2_mod
57221c0a-0793-4e3c-8e2d-8edf79beb69b,entry_CORE102_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2nc3[nH]cc([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2nc3[nH]cc([*])c3nc2c1,entry_CORE102_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.24,194.08,-1795582.108,-8.601780391,-0.187853815,-1.247777864,0.632748631,1.279942728,26.81432423,39.59574819,16.35168661,24.4955379,-2.35537189,-5.987184466,2.948516967,38,10,996/996/996/996/996/996/996/996/996/996,996,0,8019.190000000009/8019.190000000009/8019.190000000009/8019.190000000009/8019.190000000009/8019.190000000009/8019.190000000009/8019.190000000009/8019.190000000009/8019.190000000009,8019.19,8019.19,1,entry_CORE102_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.238631042,20.96393147,7.79e-14,2859.541983,2833.661696,1.8e-10,1.79e-10,5542976669.0,5593565016.0,0.000138311,4.61e-05,30.37394283,1.205541023,0.029702547,3,1.7284578632612315,1.8961998351652862,3.1931076080695826,GAFF2_mod
67538411-862c-4b7f-9fea-80d84468852f,entry_CORE138_SC2_NON_LADDER,CH3,,[*]CCC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,entry_CORE138_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,216.24,198.648,-1906032.09,-6.672459271,2.39679341,0.162821339,1.264210845,0.809456307,22.91956586,27.485924,20.32043268,20.95234088,-1.690363775,-0.169564006,-4.789627668,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7598.469999999998/7598.469999999998/7598.469999999998/7598.469999999998/7598.469999999998/7598.469999999998/7598.469999999998/7598.469999999998/7598.469999999998/7598.469999999998,7598.47,7598.47,1,entry_CORE138_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.279951425,23.17805754,1.62e-12,3128.731074,2939.364087,2.65e-10,2.49e-10,3774414320.0,4016952584.0,0.000461277,0.000153759,41.18540118,1.472161018,0.055025913,2,1.6002450739148562,1.5099534304048736,3.0329453145887633,GAFF2_mod
5be45db1-2bd8-4cea-8d08-e11278114d69,entry_CORE101_SC0_NON_LADDER,CH3,,[*]c1ccc2nc3occ([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2nc3occ([*])c3nc2c1,entry_CORE101_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.155,145.264,-1495764.23,-8.793506607,-0.276202689,0.640084535,0.80289326,-0.090908521,20.44153543,32.12037774,18.78415752,10.42007104,-0.751915602,-1.802046171,-0.32878523,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067,9783.06,9783.06,1,entry_CORE101_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.23977411,20.01065381,5.03e-13,2384.593739,2355.371608,3.51e-10,3.46e-10,2852616391.0,2887952373.0,0.000205347,6.84e-05,23.72357994,1.086620533,0.028199657,0,1.6852570123973045,1.0308298395419107,2.9267117308342887,GAFF2_mod
d82cd1fd-c24f-4b04-97e0-f3118b0230a4,entry_CORE23_SC0_NON_LADDER,CH3,,[*]c1cnc2ccc([*])cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2ccc([*])cc2n1,entry_CORE23_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,128.134,119.064,-1097966.003,-9.208641728,-0.02212062,-0.350978692,-0.008365632,-0.000223152,15.81811909,23.13240898,15.76914907,8.552799227,0.173709535,-0.002180526,0.519522308,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055,9127.584,9127.584,1,entry_CORE23_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.150443653,30.97257053,6.45e-14,2571.860361,2557.221751,3.13e-10,3.11e-10,3195665960.0,3213919212.0,0.000132314,4.41e-05,52.6875735,1.059282665,0.076507631,0,1.6354731375275355,0.35107844683717826,2.7340550485741613,GAFF2_mod
091f0eab-b91f-498e-a420-b4b5269f383f,entry_CORE160_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE160_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.291,222.656,-1869747.402,-7.042772745,0.459342091,-5.570741528,-3.091521958,-1.177116052,30.52865931,34.62620067,37.70155028,19.25822698,8.702938028,3.277601647,-0.358732017,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007,7014.091,7014.091,1,entry_CORE160_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185456701,18.51507138,9.69e-13,3180.825365,3120.275518,2.17e-10,2.13e-10,4616705051.0,4706364598.0,0.000227567,7.59e-05,23.81373078,1.46536752,0.061337246,5,1.7446683715788591,6.478909737637653,3.509235246787628,GAFF2_mod
eeb25609-27e1-4130-b40c-8f2e1bc55f53,entry_CORE31_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2ncc([*])nn12,entry_CORE31_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,201.273,204.736,-1659530.029,-8.021949382,0.096926436,-0.486025599,0.118155518,-1.211165834,23.89098944,25.71010663,22.21698588,23.74587581,4.693093372,-0.153992386,-0.268429404,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983,6672.079,6672.079,1,entry_CORE31_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.124868178,19.54852271,2.82e-12,3420.507733,3205.346342,2.57e-10,2.41e-10,3895888142.0,4157473851.0,0.000454785,0.000151595,17.80637051,1.10441726,0.044655162,6,1.588589254587809,1.3103832594955083,2.6280330797918507,GAFF2_mod
8a84ecdb-9a40-4a0a-b19f-0c84a576f5ee,entry_CORE131_SC0_NON_LADDER,CH3,,[*]c1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2[nH]c3occ([*])c3c12,entry_CORE131_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,145.117,121.04,-1347555.426,-7.722933096,2.755266801,0.006832335,0.579867936,-0.117232833,14.70332167,21.03016423,14.06635903,9.013441735,-0.02285908,0.277241497,-1.06326472,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068,10333.377,10333.377,1,entry_CORE131_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.419531316,25.9287127,8.67e-13,3278.025745,2750.675302,8.01e-10,6.69e-10,1282295808.0,1509366481.0,-0.001401296,-0.000467099,47.35338659,1.490075492,0.103350934,0,1.6456569139487824,0.5916392829551281,3.19826217042743,GAFF2_mod
c746ede8-ebf6-45b4-be35-21aa3fbeca3a,entry_CORE81_SC4_NON_LADDER,CH3,,[*]CCCCC1CNN2CCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CNN2CCC([*])C12,entry_CORE81_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.268,183.752,-1320244.985,-8.366996753,2.733050641,1.676425422,0.26698189,0.472803867,19.27739781,22.2086383,19.10271892,16.52083623,0.531671576,0.245798216,0.315730767,33,10,998/998/998/998/998/998/998/998/998/998,998,0,5516.913999999959/5516.913999999959/5516.913999999959/5516.913999999959/5516.913999999959/5516.913999999959/5516.913999999959/5516.913999999959/5516.913999999959/5516.913999999959,5516.914,5516.914,1,entry_CORE81_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.045816165,17.27412239,1.29e-12,4161.813176,3877.20716,2.7e-10,2.51e-10,3711559162.0,3982757374.0,0.000515575,0.000171858,18.51435327,1.135810547,0.039362992,4,1.5237936098116116,1.7621648679297872,2.4577575123027016,GAFF2_mod
dd7ee37f-c056-4b23-a2ec-1afc1de4c84b,entry_CORE28_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2ncc([*])nn12,entry_CORE28_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,216.288,217.64,-1804956.519,-8.624779937,-0.201517878,3.287940916,0.839714607,-1.105955167,25.15295572,27.19174686,30.32152531,17.94559498,0.835520819,-0.998568139,-1.185696589,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6734.997999999976/6734.997999999976/6734.997999999976/6734.997999999976/6734.997999999976/6734.997999999976/6734.997999999976/6734.997999999976/6734.997999999976/6734.997999999976,6734.998,6734.998,1,entry_CORE28_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.135055444,21.23803886,1.92e-12,3562.236339,3273.640515,2.71e-10,2.49e-10,3701610934.0,4025467516.0,0.000543308,0.000181103,18.56699508,1.488181627,0.054576139,7,1.580376734342765,3.569147365930704,2.9857722494519026,GAFF2_mod
6380c847-df8b-443a-af6a-4144b2fa6adc,entry_CORE123_SC1_NON_LADDER,CH3,,[*]Cc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE123_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.183,155.112,-1456655.337,-7.090634385,0.427659206,-6.047436785,1.420512164,-0.182909412,23.58449845,38.1230909,20.79972539,11.83067905,3.101961759,0.760510859,0.058733723,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048,8489.22,8489.22,1,entry_CORE123_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.292349924,17.78592093,7.69e-13,2668.698555,2586.84106,3.91e-10,3.79e-10,2561211438.0,2642267366.0,0.000370633,0.000123544,20.38607244,1.335680855,0.030931195,1,1.870581205128851,6.214724638279743,3.834754899981305,GAFF2_mod
bce1136f-a15b-44e0-b6ad-2c7fea4a3ec1,entry_CORE27_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2ccc([*])cc2c1,entry_CORE27_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.308,223.576,-1675495.279,-8.648526786,0.524296102,1.453308087,-0.276513987,1.551320409,27.24223707,28.80275646,27.3798631,25.54409165,-7.175780932,0.496360177,4.327855808,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6369.309999999993/6369.309999999993/6369.309999999993/6369.309999999993/6369.309999999993/6369.309999999993/6369.309999999993/6369.309999999993/6369.309999999993/6369.309999999993,6369.31,6369.31,1,entry_CORE27_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.061447062,19.52063238,1.42e-12,3540.193434,3292.225115,3.54e-10,3.29e-10,2824209521.0,3036538037.0,0.000557388,0.000185796,18.48454289,1.117818286,0.05254377,6,1.6067101954034309,2.1436322893925075,2.6993359380133315,GAFF2_mod
aa5e8a87-b66e-4770-a9aa-84f242c90189,entry_CORE139_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2c(c1)Cc1cc([*])ccc1C2,entry_CORE139_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,277.411,289.96,-2185559.614,-8.895673622,1.273035985,-0.114252231,-0.182788589,-2.029794748,34.814915,39.79232429,31.6733864,32.97903431,7.765376336,2.120531818,2.687685696,23,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020,0,6410.522999999994/6410.522999999994/6410.522999999994/6410.522999999994/6410.522999999994/6410.522999999994/6410.522999999994/6410.522999999994/6410.522999999994/6410.522999999994,6410.523,6410.523,1,entry_CORE139_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.057121287,22.45842556,2.21e-12,3850.751054,3454.509638,3.88e-10,3.48e-10,2577977559.0,2874027104.0,0.000734876,0.000244959,35.7363286,1.097224581,0.071204347,7,1.5839773558464982,2.0412084556863546,2.6062088448344642,GAFF2_mod
bd420d51-6a9a-48bd-a507-97056acf19cb,entry_CORE146_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c(c1)Cc1c([*])cnn1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c(c1)Cc1c([*])cnn1C2,entry_CORE146_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.307,225.632,-1817706.689,-8.855294329,1.572011898,2.546722758,0.511909127,-1.65313689,27.47929187,34.01724994,26.22889195,22.19173372,3.043481749,-2.383512747,2.132916604,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28,6759.28,6759.28,1,entry_CORE146_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.139330982,17.91692478,4.83e-13,3281.178291,3174.876391,2.09e-10,2.02e-10,4793753322.0,4954199895.0,0.000289904,9.66e-05,14.64219986,1.126376317,0.036538682,4,1.621808766988797,3.0790760525683516,2.756639993681722,GAFF2_mod
dcab4a9b-77e2-479c-ba94-39149f693c8f,entry_CORE35_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2ncc([*])cc12,entry_CORE35_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.296,222.544,-1772943.488,-8.688593698,0.909417746,1.846420867,-2.165003475,-1.24637047,25.14636549,23.85064566,27.42015401,24.1682968,-1.772655839,-2.396281215,-4.003344478,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987,6488.95,6488.95,1,entry_CORE35_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.095144071,20.74605396,2.54e-12,3764.313294,3489.116393,3.18e-10,2.94e-10,3151458935.0,3399035562.0,0.000563512,0.000187837,20.69211135,1.510887453,0.075016196,7,1.5585615401133281,3.106436771180628,2.9400015273204296,GAFF2_mod
b98f9dc0-68e6-4976-ad8e-383928a8db27,entry_CORE32_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2ccc([*])cc12,entry_CORE32_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.243,179.552,-1368837.952,-7.772998186,1.699926807,-0.227714944,1.905416294,0.833863084,21.91903016,24.74204999,23.85879729,17.15624321,2.188329771,-3.077089941,1.015773715,38,10,996/996/996/996/996/996/996/996/996/996,996,0,6537.303999999997/6537.303999999997/6537.303999999997/6537.303999999997/6537.303999999997/6537.303999999997/6537.303999999997/6537.303999999997/6537.303999999997/6537.303999999997,6537.304,6537.304,1,entry_CORE32_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.123550814,18.45775466,8.4e-13,3306.335088,3229.392865,2.11e-10,2.06e-10,4733885431.0,4846533510.0,0.000246377,8.21e-05,20.82542599,1.291984083,0.049216069,4,1.6455801760178315,2.0923176126056027,2.9999181987028773,GAFF2_mod
e38777fb-3744-4802-9819-afddacb8055b,entry_CORE75_SC1_NON_LADDER,CH3,,[*]CC1CCC2CCC([*])CN12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1CCC2CCC([*])CN12,entry_CORE75_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,137.226,153.152,-1071660.634,-8.090039522,2.826292605,-0.484347766,0.124163485,0.619984932,16.12116713,17.61229365,16.4499384,14.30126934,-0.224251473,0.471570049,0.411002746,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,5519.10999999996/5519.10999999996/5519.10999999996/5519.10999999996/5519.10999999996/5519.10999999996/5519.10999999996/5519.10999999996/5519.10999999996/5519.10999999996,5519.11,5519.11,1,entry_CORE75_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.027302496,16.34852738,8.79e-13,3923.526345,3786.355661,2.65e-10,2.56e-10,3770986914.0,3907614104.0,0.000352747,0.000117582,15.55589928,1.060175068,0.031388705,1,1.5208731182358695,0.7964864376394495,2.373230109772497,GAFF2_mod
c80e5b9d-da01-43b3-904d-de0a3e1a29ef,entry_CORE47_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2ccc([*])n12,entry_CORE47_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,118.139,114.976,-1000955.031,-7.010764044,2.815602929,-2.156324536,1.645771342,-0.594422702,14.15735124,17.30420558,15.86767932,9.300168829,-0.792298155,0.167451985,-0.743951629,66,10,998/998/998/998/998/998/998/998/998/998,998,0,7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115,7827.244,7827.244,1,entry_CORE47_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.29893363,14.46663938,3.29e-13,2947.492617,2854.026785,2.05e-10,1.99e-10,4882037720.0,5041497312.0,0.000287502,9.58e-05,9.925941377,1.457150337,0.019999182,1,1.714515013259732,2.7769834647251823,3.396712067693019,GAFF2_mod
31885437-17b6-4ef1-bfe5-c8decb7dc61d,entry_CORE118_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE118_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.291,222.52,-1869845.48,-7.535160688,1.79605209,0.285727701,0.102494927,-1.137461976,27.95864341,36.19333172,22.16333262,25.51926588,6.15336189,1.781300765,0.168155166,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007,7014.091,7014.091,1,entry_CORE118_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.181993684,19.36495894,1.21e-12,3259.777117,3068.658961,2.52e-10,2.37e-10,3974817567.0,4222362914.0,0.000434968,0.000144989,20.62905652,1.280093647,0.099059628,5,1.6619467568854442,1.1772702646483963,3.042160669722046,GAFF2_mod
2119f1ca-d5e1-4772-8b2c-6e8b99d79465,entry_CORE30_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2ccc([*])nn12,entry_CORE30_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.312,225.752,-1720687.811,-7.686688857,0.6985319,-0.722259085,-0.136966586,1.134020743,26.8024595,26.34888187,23.20832495,30.85017168,4.570964899,-0.036061366,3.912064619,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982,6245.118,6245.118,1,entry_CORE30_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.077268779,20.25233991,2.76e-12,3645.092116,3403.065408,2.97e-10,2.77e-10,3367159410.0,3606446962.0,0.000508061,0.000169354,22.44587406,1.100996132,0.06015066,7,1.595131907591932,1.3514514704937817,2.6454419346178755,GAFF2_mod
03d36d45-9464-4c9f-bb8b-7f5ea596b9e5,entry_CORE84_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1COC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1COC2CCC([*])N12,entry_CORE84_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.333,230.072,-1682303.161,-9.028752118,2.84086154,1.116302616,0.663927057,0.42968413,24.19115423,30.33398214,21.11658279,21.12289777,-0.65853578,-0.364363518,1.164288777,26,10,996/996/996/996/996/996/996/996/996/996,996,0,5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955,5472.728,5472.728,1,entry_CORE84_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.0187832,16.26246552,2.99e-12,4182.456946,3885.883524,3.48e-10,3.24e-10,2871242696.0,3090212721.0,0.000592366,0.000197455,16.99430514,1.349023573,0.04890165,7,1.5057748107413824,1.3680493847368895,2.616381353663246,GAFF2_mod
99931ad1-583e-45ad-8acd-5215b426d826,entry_CORE151_SC0_NON_LADDER,CH3,,[*]c1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2oc3ncc([*])nc3c2n1,entry_CORE151_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.143,140.832,-1537896.965,-9.28647466,-0.236062148,-1.223386927,-0.907198095,-0.135718246,19.16791414,29.37025312,18.18375717,9.949732122,-2.107419964,2.357894095,-0.346690209,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,10516.93600000006/10516.93600000006/10516.93600000006/10516.93600000006/10516.93600000006/10516.93600000006/10516.93600000006/10516.93600000006/10516.93600000006/10516.93600000006,10516.936,10516.936,1,entry_CORE151_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.263104903,24.98069368,2.05e-13,2259.205899,2242.548072,3.15e-10,3.13e-10,3174455337.0,3198156514.0,0.000147222,4.91e-05,30.34870941,1.092185965,0.128932188,0,1.6417676671701853,1.5290858049905012,2.7875870379654324,GAFF2_mod
8790fd45-79a0-4733-90e4-96d7a5d297a0,entry_CORE88_SC2_NON_LADDER,CH3,,[*]CCc1cnc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2cc3ccc([*])cc3cc2c1,entry_CORE88_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,205.26,200.512,-1666004.106,-7.78488224,-0.108644863,-0.647386209,0.098034554,-2.009069435,29.59683465,46.91688567,15.8771007,25.99651758,-4.509679938,-1.117225737,-0.231982048,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7624.690000000039/7624.690000000039/7624.690000000039/7624.690000000039/7624.690000000039/7624.690000000039/7624.690000000039/7624.690000000039/7624.690000000039/7624.690000000039,7624.69,7624.69,1,entry_CORE88_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.139849929,22.9722386,1.37e-12,2942.745248,2902.745447,2.7e-10,2.66e-10,3708524830.0,3759694369.0,0.000201607,6.72e-05,34.20371806,1.088878806,0.065011638,2,1.7676796368780827,2.1130735131633704,3.2135701046334306,GAFF2_mod
9e61db59-6da4-4fc3-99be-6d0fe6386f38,entry_CORE123_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE123_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.237,188.896,-1663203.322,-7.074710675,0.431982742,6.037044391,-1.451053152,-1.215022725,27.2895979,40.85177885,23.28846933,17.72854554,1.687644873,-6.288538717,-2.356486674,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002,7525.076,7525.076,1,entry_CORE123_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.235836415,17.46821997,4e-13,2947.313958,2873.639497,1.94e-10,1.9e-10,5142320768.0,5274168569.0,0.000242901,8.1e-05,17.68348088,1.374768169,0.053737555,3,1.809824155167197,6.326748015457872,3.6502316416266583,GAFF2_mod
3c718291-2b6e-44a4-9985-b41c808fe077,entry_CORE109_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2nn3ccc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2nn3ccc([*])nc3c2n1,entry_CORE109_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.294,228.056,-2002034.215,-8.076290968,0.195914048,2.32571132,1.092020839,0.40926441,29.85177196,33.80725438,20.54608796,35.20197356,4.197930858,7.423225481,-0.696968637,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7417.1839999999975/7417.1839999999975/7417.1839999999975/7417.1839999999975/7417.1839999999975/7417.1839999999975/7417.1839999999975/7417.1839999999975/7417.1839999999975/7417.1839999999975,7417.184,7417.184,1,entry_CORE109_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.195481209,19.95593115,1e-12,3263.531994,2993.628266,2.65e-10,2.43e-10,3769606780.0,4108715695.0,0.000533154,0.000177718,23.24399378,1.171772527,0.084586687,5,1.6797166101603407,2.601718665436187,2.993220417448546,GAFF2_mod
b6dfc671-bfe2-4762-99a5-50a144fdadc0,entry_CORE88_SC0_NON_LADDER,CH3,,[*]c1cnc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2cc3ccc([*])cc3cc2c1,entry_CORE88_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,177.206,167.248,-1459447.328,-7.873042883,-0.200273506,-0.221510753,-1.516244711,-1.302601011,25.19491989,39.51361191,18.59259546,17.47855231,3.005399854,-3.622935128,5.153861695,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8358.75200000007/8358.75200000007/8358.75200000007/8358.75200000007/8358.75200000007/8358.75200000007/8358.75200000007/8358.75200000007/8358.75200000007/8358.75200000007,8358.752,8358.752,1,entry_CORE88_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.141413808,29.99193121,1.68e-12,2860.649883,2809.109272,9.94e-10,9.76e-10,1007486847.0,1026016876.0,-0.000439751,-0.000146584,45.5847081,1.064891577,0.115130452,0,1.7548024520217025,2.0111773743726142,3.1442232226213793,GAFF2_mod
d7eac64f-92fe-4620-9dd0-a89f7624d007,entry_CORE132_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE132_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,241.338,244.744,-1966181.879,-6.988595104,2.51231648,-2.344891894,0.641974529,3.400474801,28.95497856,28.68396827,34.50850548,23.67246194,1.238504111,-3.923555083,-0.13442534,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983,6546.196,6546.196,1,entry_CORE132_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.192671697,17.60422489,9.53e-13,4061.706676,3655.388075,2.37e-10,2.14e-10,4233396626.0,4701655407.0,0.000618153,0.000206051,16.75111312,1.545308449,0.076917132,7,1.6415038856553998,4.180176809976782,3.2398434556217763,GAFF2_mod
19d18474-2b7e-4433-a0b8-edc16034220a,entry_CORE151_SC1_NON_LADDER,CH3,,[*]Cc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2oc3ncc([*])nc3c2n1,entry_CORE151_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.17,157.584,-1641186.042,-9.096376425,-0.167741237,-1.296684691,0.9126737,-0.04104104,21.32253155,32.52916746,19.60612722,11.83229996,-1.498646867,-2.111612021,-2.041246562,52,10,996/996/996/996/996/996/996/996/996/996,996,0,9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004,9554.91,9554.91,1,entry_CORE151_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.271050785,21.29557279,8.76e-13,2428.875301,2389.595314,3.1e-10,3.05e-10,3223218069.0,3276105107.0,0.000226984,7.57e-05,16.64884051,1.106246945,0.024766695,1,1.6692849741292837,1.5862057992296388,2.892759269853803,GAFF2_mod
234707da-d0a9-4e0b-9eb4-9714c6960c3e,entry_CORE43_SC0_NON_LADDER,CH3,,[*]c1c[nH]n2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]n2ccc([*])c12,entry_CORE43_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,104.112,98.408,-897570.5144,-7.055145326,2.491138123,-2.390575706,-2.47054077,-0.084414373,12.50042194,16.55961161,13.01308771,7.928566499,0.441550188,-0.193951332,0.289647789,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025,8671.366,8671.366,1,entry_CORE43_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.345460656,21.83498038,1.36e-13,2706.852488,2684.56954,1.92e-10,1.91e-10,5244464294.0,5288785412.0,0.000136199,4.54e-05,29.53573136,1.541353309,0.067092717,0,1.750241566070604,3.4388296975451653,3.6046988486012808,GAFF2_mod
8e2f1276-8f63-4177-aa71-873fb68b8640,entry_CORE37_SC1_NON_LADDER,CH3,,[*]Cc1ccc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2ccc([*])cn12,entry_CORE37_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,129.162,129.424,-1058967.621,-7.237607521,1.395883548,0.371383772,-1.305255195,-0.100895577,17.03350301,21.44310072,19.55787077,10.09953754,2.326027948,0.322838908,0.796871653,58,10,994/994/994/994/994/994/994/994/994/994,994,0,7521.4660000000285/7521.4660000000285/7521.4660000000285/7521.4660000000285/7521.4660000000285/7521.4660000000285/7521.4660000000285/7521.4660000000285/7521.4660000000285/7521.4660000000285,7521.466,7521.466,1,entry_CORE37_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.199856278,21.18615962,4.23e-13,3032.078183,3001.317911,1.99e-10,1.97e-10,5024561255.0,5076096454.0,0.000156109,5.2e-05,26.4239655,1.051719516,0.047922371,1,1.7300117230364565,1.3608074616335695,3.044660077843569,GAFF2_mod
6569b8c2-d350-4c4d-aef7-0311c5359443,entry_CORE8_SC0_NON_LADDER,CH3,,[*]C1COCC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1COCC1[*],entry_CORE8_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,70.091,77.304,-610602.909,-9.700817021,2.834313571,-0.061354589,-1.469520976,-0.624137657,7.436790779,8.064597954,7.407389918,6.838384464,-0.012428797,-0.09562895,-0.090233064,90,10,998/998/998/998/998/998/998/998/998/998,998,0,6338.25999999997/6338.25999999997/6338.25999999997/6338.25999999997/6338.25999999997/6338.25999999997/6338.25999999997/6338.25999999997/6338.25999999997/6338.25999999997,6338.26,6338.26,1,entry_CORE8_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.123813457,17.38909794,5.88e-13,3454.453487,3433.75136,2.7e-10,2.69e-10,3701433596.0,3723770260.0,0.000144484,4.82e-05,16.76495326,1.484357877,0.04848619,0,1.5134495410973456,1.5977496986013802,2.7748873904477662,GAFF2_mod
3ace1358-214e-4aa1-9c8d-497cc125b810,entry_CORE113_SC0_NON_LADDER,CH3,,[*]c1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE113_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.159,143.704,-1485756.449,-8.850860943,0.072558755,-1.467917482,0.272851968,3.405897906,20.22790714,31.37397227,10.20313298,19.10661618,-1.397770443,1.133238365,0.38132579,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038,9783.292,9783.292,1,entry_CORE113_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.265315575,23.65767506,6.46e-14,2427.112129,2413.966244,2.72e-10,2.71e-10,3682353888.0,3702789508.0,0.00011919,3.97e-05,12.15770867,1.406829762,0.085836478,0,1.6940178172765818,3.7187861563281475,3.2765261272505146,GAFF2_mod
87bf6f99-602c-41b5-bdfd-b0eac790d2b2,entry_CORE97_SC2_NON_LADDER,CH3,,[*]CCc1ccc2nc3occ([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2nc3occ([*])c3cc2c1,entry_CORE97_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.221,182.824,-1660199.766,-8.26199272,0.232905141,-0.794831687,2.44216791,1.332462114,25.26059326,38.51451667,21.49734032,15.76992278,3.892778158,-0.319894736,3.607035059,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039,8034.131,8034.131,1,entry_CORE97_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.21757648,22.36982108,7.74e-13,2814.508571,2729.873366,3.03e-10,2.93e-10,3307294522.0,3409847940.0,0.00032212,0.000107373,30.5998026,1.109693349,0.069952731,2,1.725866494894645,2.893336619983645,3.0883085071999274,GAFF2_mod
442c3191-10e5-47d8-ac72-67d2656860ae,entry_CORE116_SC0_NON_LADDER,CH3,,[*]c1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE116_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.172,142.088,-1301322.659,-7.263351987,1.58022647,-1.281534572,1.275302108,-0.041403849,19.55185334,28.31602386,19.25137856,11.0881576,0.171989983,-1.559923588,-1.034092648,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046,8509.53,8509.53,1,entry_CORE116_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.231638594,23.12237661,2.31e-13,2977.591304,2977.304717,2.58e-10,2.58e-10,3874295548.0,3874666869.0,2.74e-06,9.12e-07,29.25149611,1.285857965,0.100787793,0,1.7177199361957256,1.8084359553527136,3.2364197442042477,GAFF2_mod
d7fd7957-edcb-4950-b137-b6ebce8be1ac,entry_CORE158_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE158_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.318,239.208,-1973127.118,-7.59604783,1.817602082,0.593832163,1.484225515,-0.508438365,29.59217057,35.79672995,30.98791615,21.99186561,5.885232161,0.335189142,-3.6631029,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998,6730.974,6730.974,1,entry_CORE158_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155517134,24.43316043,1.56e-12,3531.310196,3289.15741,2.8e-10,2.61e-10,3570321043.0,3833033230.0,0.000510882,0.000170294,34.285835,1.271689578,0.065282491,6,1.6403139271154923,1.6775194747585338,2.962319357489048,GAFF2_mod
a9ce2646-be5c-4954-96b6-f4a415b376e4,entry_CORE120_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2cc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2cc3occ([*])c3n2c1,entry_CORE120_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.237,189.096,-1663238.717,-7.084699985,1.13166343,-2.128450817,0.50168719,0.747305399,25.24699564,35.08715044,22.1386264,18.51521009,4.169248422,0.808523148,4.308697457,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002,7525.076,7525.076,1,entry_CORE120_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.233005194,17.08104209,7.32e-13,3070.381575,2977.089,1.97e-10,1.91e-10,5089594457.0,5248093392.0,0.000274089,9.14e-05,14.47535287,1.061852091,0.035028203,3,1.7275622681085563,2.3109431573218355,3.0463234811923794,GAFF2_mod
0f9ae49d-3f95-4de9-b06e-b98b0023f1c3,entry_CORE21_SC0_NON_LADDER,CH3,,[*]c1coc2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2[nH]cc([*])c12,entry_CORE21_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,105.096,95.168,-949825.8399,-7.866265205,2.805905812,0.978396557,-0.942359124,-0.025046789,11.24366436,15.13609788,11.37287705,7.222018147,0.379295602,-0.235681933,-0.028455459,90,10,998/998/998/998/998/998/998/998/998/998,998,0,9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052,9488.71,9488.71,1,entry_CORE21_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.35869861,19.61520927,3.32e-13,2585.663979,2582.836825,2.48e-10,2.48e-10,4026964403.0,4031386919.0,5.43e-05,1.81e-05,15.71750649,1.627211021,0.103523276,0,1.654365000453677,1.358649286230524,3.3641345757260943,GAFF2_mod
7ac81717-2a64-4032-bfda-7ba143151d1c,entry_CORE114_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2cc3ncc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2cc3ncc([*])cn3c2c1,entry_CORE114_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,269.784,-2124357.341,-7.404901678,0.343093356,1.690776098,-0.103730151,2.495032345,34.51685517,31.51612842,40.72335372,31.31108337,-8.362024162,2.931158209,5.862998757,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935,6639.37,6639.37,1,entry_CORE114_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.112393384,20.25256308,1.93e-12,3643.88002,3375.73922,3e-10,2.78e-10,3336155842.0,3601090181.0,0.000545765,0.000181922,20.83829541,1.146198367,0.108196098,7,1.65365807393461,3.0157370840958246,2.880783392489124,GAFF2_mod
479af7ea-a381-458b-a2a4-43b90e8aede7,entry_CORE168_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE168_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.36,265.16,-2166541.907,-8.43351651,0.552790718,-2.196388342,-4.826441114,-0.144857143,33.54205963,34.43851509,29.37414184,36.81352197,1.770521004,-11.08771485,3.882997415,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991,6664.07,6664.07,1,entry_CORE168_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.130954823,26.55719628,1.42e-12,3528.516629,3263.3315,2.95e-10,2.73e-10,3405801846.0,3678652040.0,0.000541013,0.000180338,49.03204959,1.358464602,0.05818495,7,1.6407253822850203,5.304680873310023,3.0504443820743257,GAFF2_mod
38dfb79b-8692-41ca-8ea1-100a539a9be0,entry_CORE153_SC2_NON_LADDER,CH3,,[*]CCc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE153_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.249,189.928,-1565935.635,-7.772518241,1.072653294,-0.219738684,-0.60219669,1.351773497,26.35962055,38.31574733,17.19281534,23.57029897,-1.98988532,1.357589267,-4.568751705,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031,7373.532,7373.532,1,entry_CORE153_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.16325678,20.56293638,5.96e-13,2992.318756,2942.144306,2.25e-10,2.21e-10,4446211852.0,4522283685.0,0.000209065,6.97e-05,18.59241484,1.263867814,0.030696754,2,1.7326649207437401,1.4960673547285954,3.2659955415759114,GAFF2_mod
baff7ba3-b0e4-47e4-bb0b-f9d4b34714e7,entry_CORE135_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2cn3ccc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2cn3ccc([*])cc3c2n1,entry_CORE135_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.291,219.448,-1814524.941,-7.076558959,0.720214929,2.213090949,0.605224214,-1.075300129,30.23572519,37.28869606,34.04547312,19.37300639,-7.429606421,-4.169738794,-1.226783606,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011,7143.382,7143.382,1,entry_CORE135_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.167075568,20.1182627,1.12e-12,3219.924991,3007.9193,2.52e-10,2.35e-10,3980721407.0,4258936578.0,0.000454837,0.000151612,32.1321094,1.263283631,0.034472578,4,1.7331087289469072,2.5338386422945436,3.2669494973519644,GAFF2_mod
8d96e568-236c-4ad3-a0ba-1d507045e60e,entry_CORE0_SC0_NON_LADDER,CH3,,[*]c1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cccc([*])c1,entry_CORE0_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,76.098,83.448,-610096.5494,-9.378860149,1.958897466,1.82e-05,-4.19e-07,-6.91e-06,9.963913708,11.7488962,11.74597662,6.396868297,-2.55e-06,-0.003672127,-0.141044378,99,10,998/998/998/998/998/998/998/998/998/998,998,0,7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054,7563.772,7563.772,1,entry_CORE0_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.107491629,24.91801938,7.87e-13,3048.160279,3021.007351,2.75e-10,2.73e-10,3631573402.0,3664225849.0,0.000165888,5.53e-05,40.45600405,1.035285047,0.100795094,0,1.65236946604277,1.9472125230698366e-05,2.7656098993104683,GAFF2_mod
affa6f90-2767-4897-bf17-b2a1a3013e8a,entry_CORE44_SC0_NON_LADDER,CH3,,[*]c1cn2cc([*])nc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cn2cc([*])nc2o1,entry_CORE44_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,106.084,91.104,-991973.3651,-8.691050272,2.095013669,2.331947679,3.622331534,-0.894375627,10.41011491,13.83564805,10.49374102,6.900955675,-0.03577753,0.039178421,-0.956621593,99,10,998/998/998/998/998/998/998/998/998/998,998,0,10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033,10532.386,10532.386,1,entry_CORE44_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.237000117,39.51750294,1.13e-12,2254.807914,2242.445429,9.26e-10,9.2e-10,1302977153.0,1308223299.0,-0.000136347,-4.54e-05,102.9702135,1.713062678,0.06392819,0,1.5244852636620831,4.399906076494807,3.0371179971228512,GAFF2_mod
3895df36-002c-4de0-9009-a55815bb29cc,entry_CORE19_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2ccc([*])nc12,entry_CORE19_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.231,175.368,-1410967.662,-8.201441307,1.221397658,-1.514951923,-3.338616897,-0.859446312,21.19801049,23.88873207,20.11675912,19.58854028,0.875634912,-3.757114542,3.286212937,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995,6919.31,6919.31,1,entry_CORE19_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.152442031,20.03133063,6.06e-13,3453.978738,3315.845943,2.21e-10,2.12e-10,4520059694.0,4708229291.0,0.000342315,0.000114105,38.52945406,1.476847984,0.054289627,4,1.6344583717474157,3.7656460371556046,3.148302152975213,GAFF2_mod
c17657ba-526b-43fb-894d-a2775e9bf305,entry_CORE80_SC4_NON_LADDER,CH3,,[*]CCCCC1COC2OCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1COC2OCC([*])C12,entry_CORE80_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.236,176.344,-1424609.779,-9.316100854,2.710022557,-3.000366032,1.11840016,-1.358604661,18.06321236,20.32750461,18.31878065,15.54335182,0.12348941,-0.177662812,-1.016826165,35,10,988/988/988/988/988/988/988/988/988/988,988,0,5918.329999999965/5918.329999999965/5918.329999999965/5918.329999999965/5918.329999999965/5918.329999999965/5918.329999999965/5918.329999999965/5918.329999999965/5918.329999999965,5918.33,5918.33,1,entry_CORE80_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.099540499,16.15389387,1.23e-12,3735.138719,3519.920523,2.61e-10,2.46e-10,3836776974.0,4071272146.0,0.000453277,0.000151092,10.29300153,1.397561521,0.021063383,4,1.507413635424873,3.4783360776035397,2.6698573892648323,GAFF2_mod
66b0ea08-cf83-46dd-b5fb-70d033c4d7ed,entry_CORE131_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2[nH]c3occ([*])c3c12,entry_CORE131_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,201.225,188.176,-1760659.618,-7.705835201,2.692285276,0.158862627,-0.03892019,0.641478988,21.68116002,22.68668529,26.04485242,16.31194236,-1.59349141,-3.449766858,0.365767074,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001,7676.62,7676.62,1,entry_CORE131_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.301740193,17.11756878,5.57e-13,2995.831411,2826.171207,2.15e-10,2.03e-10,4674904954.0,4951773345.0,0.000397017,0.000132339,16.37547118,1.229654209,0.055388917,4,1.6255965133675456,0.662002573629802,2.872218233272721,GAFF2_mod
7d0220dc-0d29-41e7-809b-b76056f27427,entry_CORE8_SC6_NON_LADDER,CH3,,[*]CCCCCCC1COCC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1COCC1[*],entry_CORE8_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.253,178.232,-1230243.092,-9.529894977,2.839789616,-1.627605761,0.161732926,-0.624279062,18.18914919,21.55302921,16.9992543,16.01516407,-0.260155351,-0.07908731,0.407085452,34,10,994/994/994/994/994/994/994/994/994/994,994,0,5274.671999999955/5274.671999999955/5274.671999999955/5274.671999999955/5274.671999999955/5274.671999999955/5274.671999999955/5274.671999999955/5274.671999999955/5274.671999999955,5274.672,5274.672,1,entry_CORE8_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.976777014,18.72216698,9.11e-12,4213.619266,3826.334743,3.52e-10,3.19e-10,2844613609.0,3132629606.0,0.000665698,0.000221899,16.99243651,2.025405579,0.035763231,6,1.4928493610832934,1.75070911342933,3.2540047938867973,GAFF2_mod
74e6850b-b95e-4c85-8dca-5bf25149db93,entry_CORE84_SC5_NON_LADDER,CH3,,[*]CCCCCC1COC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1COC2CCC([*])N12,entry_CORE84_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.279,196.808,-1475758.575,-9.031212989,2.840030771,0.973080094,0.20073201,0.918220433,20.49841309,25.23181621,17.12143583,19.14198724,0.104300808,0.167898259,0.03265887,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996,5649.719,5649.719,1,entry_CORE84_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.049856987,18.12550243,1.96e-12,3896.507663,3677.170497,3.11e-10,2.94e-10,3215423278.0,3407202107.0,0.000488407,0.000162802,17.49007827,1.36276231,0.078272717,5,1.5107699346382433,1.3528883814847388,2.6451881054068416,GAFF2_mod
4aa24ce5-0ac7-4971-89a2-f1c42208c351,entry_CORE124_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]c3[nH]cc([*])c3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]c3[nH]cc([*])c3c2n1,entry_CORE124_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.268,204.64,-1756564.525,-7.625476109,1.559723157,-4.645273547,-1.733046173,-1.489393814,26.16959502,32.57672696,28.18175295,17.75030515,-5.049439571,1.599925939,2.238493811,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.182/7213.182/7213.182/7213.182/7213.182/7213.182/7213.182/7213.182/7213.182/7213.182,7213.182,7213.182,1,entry_CORE124_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.240798437,17.37879959,6.78e-13,3499.230603,3439.884819,1.57e-10,1.55e-10,6360499335.0,6470237532.0,0.000196087,6.54e-05,13.60241275,1.730555547,0.065275904,4,1.7028264227365897,5.176901515133292,3.6301733729698906,GAFF2_mod
d320c0a8-12c8-47a0-b92b-0a03eb146582,entry_CORE0_SC1_NON_LADDER,CH3,,[*]Cc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cccc([*])c1,entry_CORE0_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,90.125,100.328,-713377.683,-9.019441614,1.982732073,0.343771728,-0.005192466,0.053577758,11.93133761,14.90745683,12.75378776,8.132768221,-0.026032065,0.429043355,1.302359256,76,10,996/996/996/996/996/996/996/996/996/996,996,0,6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024,6879.57,6879.57,1,entry_CORE0_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.079313734,18.59606932,1.06e-12,3245.02085,3152.511909,2.67e-10,2.59e-10,3757863252.0,3866982637.0,0.000296923,9.9e-05,17.80053814,1.051352025,0.048445945,1,1.6403393714203156,0.34796054205552346,2.742065278431596,GAFF2_mod
3ddca3e5-7bba-4493-852e-66a74604d725,entry_CORE127_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE127_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.264,205.76,-1766570.396,-7.905296518,1.322960811,1.569114241,1.303625251,-0.840675738,26.23152649,35.24195509,21.56879581,21.88382855,5.303818553,2.13676465,-2.220797722,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011,7213.046,7213.046,1,entry_CORE127_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179802566,19.16943492,6.41e-13,3216.080909,3066.76315,2.68e-10,2.55e-10,3736419977.0,3918326921.0,0.000396101,0.000132034,19.61763624,1.102617249,0.050722628,4,1.6608241851447043,2.206421082390137,2.8609542229615705,GAFF2_mod
79a908ee-c256-48ad-af4f-d27c13f0f0c1,entry_CORE117_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c3cc([*])[nH]c3cn2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c3cc([*])[nH]c3cn2c1,entry_CORE117_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.253,192.512,-1611088.705,-6.568657297,1.532720207,-0.070926001,1.145901259,-1.076409047,26.58316236,37.78883029,20.37401735,21.58663943,-1.842026569,-6.322066863,-3.440135874,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012,7291.431,7291.431,1,entry_CORE117_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.217734346,23.14402066,7.98e-13,3277.953618,3236.936602,2.16e-10,2.13e-10,4637401184.0,4696239717.0,0.000186574,6.22e-05,40.41862239,1.228765502,0.018459545,3,1.7713658609378446,1.5737778208689703,3.3665025152960717,GAFF2_mod
bb33060c-3f5f-426e-8009-e60eb719e36b,entry_CORE38_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2ncc([*])cn12,entry_CORE38_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.312,225.696,-1720731.326,-7.633078784,0.762578172,-1.504125822,-2.649097017,0.492786296,26.09740689,25.19568617,25.3643408,27.7321937,0.02759455,-4.926240658,1.212187434,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982,6245.118,6245.118,1,entry_CORE38_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.091451988,19.33112057,9.63e-13,3609.851786,3293.107912,2.88e-10,2.62e-10,3479635630.0,3814110014.0,0.000575207,0.000191736,29.06385441,1.278455006,0.045782972,7,1.5852798708525961,3.0859273853107547,2.791567274930424,GAFF2_mod
81396f0c-6337-4338-90ce-6c6c9f3b0c13,entry_CORE137_SC0_NON_LADDER,CH3,,[*]c1ccc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2cc3ccc([*])cc3cc2c1,entry_CORE137_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,176.218,171.36,-1417317.125,-7.568745979,0.039830036,1.47e-05,-1.51e-05,2.26e-05,26.02390508,41.2479966,16.15143125,20.6722874,-0.569115962,1.624425166,-5.395825184,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7959.880000000071/7959.880000000071/7959.880000000071/7959.880000000071/7959.880000000071/7959.880000000071/7959.880000000071/7959.880000000071/7959.880000000071/7959.880000000071,7959.88,7959.88,1,entry_CORE137_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125970418,29.2626605,2.62e-12,3102.611443,3027.875604,4.3e-10,4.19e-10,2328464313.0,2385988009.0,0.000346809,0.000115603,45.16478538,1.040779987,0.097685765,0,1.7797714939237594,3.090080905089703e-05,3.2083665575836107,GAFF2_mod
c1232616-a72f-4fc2-968c-64915bc261ef,entry_CORE12_SC1_NON_LADDER,CH3,,[*]Cc1cnn2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnn2ccc([*])cc12,entry_CORE12_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.15,125.392,-1101081.139,-7.844093021,1.102927417,-0.62445309,1.981338553,0.60836227,16.03683435,21.05937363,16.62818564,10.42294379,-2.155080138,1.266567409,2.244658015,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024,8099.37,8099.37,1,entry_CORE12_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.225630527,18.54665721,2e-13,2795.903573,2751.380577,2.01e-10,1.97e-10,4984088191.0,5064722479.0,0.000190939,6.36e-05,17.58534514,1.098361964,0.025208285,1,1.6870606045927055,2.164659043538782,2.944535447568705,GAFF2_mod
d7429674-8945-4707-a0d2-a4861070caf1,entry_CORE11_SC0_NON_LADDER,CH3,,[*]c1cnc2ccc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2ccc([*])nc2n1,entry_CORE11_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,129.122,114.992,-1140089.167,-9.537991196,-0.341894525,0.122132873,2.147486608,-0.070040827,15.06867831,22.3811162,14.80225106,8.022667682,0.444432615,-0.277374528,-0.221520749,76,10,996/996/996/996/996/996/996/996/996/996,996,0,9843.342000000042/9843.342000000042/9843.342000000042/9843.342000000042/9843.342000000042/9843.342000000042/9843.342000000042/9843.342000000042/9843.342000000042/9843.342000000042,9843.342,9843.342,1,entry_CORE11_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.193005751,25.47997399,1.42e-13,2405.126955,2394.702135,3.97e-10,3.95e-10,2591704755.0,2602255506.0,0.000126327,4.21e-05,30.27297663,1.168845821,0.041967862,0,1.6198565543312227,2.1520968583345463,2.7927810776098214,GAFF2_mod
2e432eeb-7dba-4dec-b509-75797ddf2882,entry_CORE121_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2nc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2nc3occ([*])c3n2c1,entry_CORE121_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.225,185.208,-1705404.792,-7.637496627,0.849336918,-3.712856721,2.025587748,-1.43041692,24.1311696,33.46973972,23.02314224,15.90062685,4.471049117,-0.141338838,-2.723036539,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7959.070000000018/7959.070000000018/7959.070000000018/7959.070000000018/7959.070000000018/7959.070000000018/7959.070000000018/7959.070000000018/7959.070000000018/7959.070000000018,7959.07,7959.07,1,entry_CORE121_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.260936478,19.30951056,3.33e-13,2970.679772,2887.806417,1.93e-10,1.88e-10,5178237171.0,5326442611.0,0.000259326,8.64e-05,25.56158773,1.192791773,0.038265984,3,1.7016711509882152,4.464795999880047,3.088476479105557,GAFF2_mod
2e94e433-35d8-45c0-99bf-f8acae6acf9e,entry_CORE97_SC0_NON_LADDER,CH3,,[*]c1ccc2nc3occ([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2nc3occ([*])c3cc2c1,entry_CORE97_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.167,149.264,-1453644.503,-8.334353131,0.169127194,0.956460774,-2.675450793,0.396953537,21.03853789,32.23184301,20.00685618,10.87691449,2.296559822,-0.119980905,-1.326216481,55,10,998/998/998/998/998/998/998/998/998/998,998,0,9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076,9224.255,9224.255,1,entry_CORE97_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210641822,20.95063078,7.22e-13,2515.375795,2416.43207,5.71e-10,5.47e-10,1791568306.0,1860126505.0,0.000471292,0.000157097,25.94947391,1.080160345,0.020780043,0,1.694948867893173,2.8688719505237277,2.953012009772349,GAFF2_mod
5408e394-5421-4d0c-8582-6c2f5b029eed,entry_CORE113_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE113_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,266.348,260.312,-2208687.815,-8.659236668,0.075599128,-0.061594494,2.597243794,1.873766537,32.46515375,35.70207102,31.55321066,30.14017957,-6.527019504,7.048158501,-0.404585057,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989,6955.118,6955.118,1,entry_CORE113_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.149620351,18.27145628,5.07e-13,3327.608407,3061.198609,2.84e-10,2.61e-10,3525433410.0,3831773943.0,0.000537983,0.000179328,14.29162457,1.256754016,0.063928525,7,1.6248725887971733,3.203196878486179,2.8969649458244278,GAFF2_mod
8c3212b8-c4cf-4c3a-b389-3e3038b7bda5,entry_CORE166_SC1_NON_LADDER,CH3,,[*]Cc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2[nH]c3occ([*])c3c12,entry_CORE166_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.144,137.272,-1450839.796,-7.690734817,2.792148927,-0.066027088,-0.01378369,-0.478092704,16.51712961,21.85038056,17.39952799,10.30148029,1.437885804,-1.08935572,-0.933824662,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046,9260.422,9260.422,1,entry_CORE166_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.439130159,17.84889881,1.75e-13,2479.266327,2467.735163,1.81e-10,1.81e-10,5514826813.0,5540586949.0,9.99e-05,3.33e-05,14.6433862,1.50184479,0.041782656,1,1.6774036442882372,0.4828272983974782,3.315527775871459,GAFF2_mod
acfcc36f-dcfb-4c37-adce-9ee4f7539c00,entry_CORE120_SC1_NON_LADDER,CH3,,[*]Cc1ccc2cc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2cc3occ([*])c3n2c1,entry_CORE120_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.183,155.528,-1456690.997,-7.082620079,1.164218132,-1.841545142,1.32954588,-0.627150822,21.59863445,32.31831415,19.54574962,12.93183959,1.553587034,0.437575086,-3.069831995,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048,8489.22,8489.22,1,entry_CORE120_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.280033706,16.97809769,4.52e-13,2764.729385,2732.653465,2.25e-10,2.23e-10,4441256612.0,4493373075.0,0.000175038,5.83e-05,15.04338574,1.065604087,0.034139228,1,1.7618065306617634,2.356331663960753,3.169566338482439,GAFF2_mod
b9fc2a93-95cd-4e70-9969-d9faa8688d3f,entry_CORE3_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cocc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cocc1[*],entry_CORE3_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,164.248,183.12,-1327162.806,-8.670448213,2.552757694,-0.033004114,-0.429535042,0.711207071,19.36023882,20.87689503,18.46553707,18.73828436,1.164576449,1.095808845,-1.06228613,35,10,988/988/988/988/988/988/988/988/988/988,988,0,5778.74999999997/5778.74999999997/5778.74999999997/5778.74999999997/5778.74999999997/5778.74999999997/5778.74999999997/5778.74999999997/5778.74999999997/5778.74999999997,5778.75,5778.75,1,entry_CORE3_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.008542322,19.73454652,1.59e-11,4031.006644,3638.58897,3.94e-10,3.56e-10,2535747300.0,2809168593.0,0.000721145,0.000240382,26.96739141,1.072598532,0.050726558,7,1.5116104040996423,0.8315077400044246,2.3575645457822842,GAFF2_mod
f52ed744-6eee-4021-aacc-ea2dc4b8c011,entry_CORE141_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2c(n1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2c(n1)Cc1cc([*])ccc1C2,entry_CORE141_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.291,218.968,-1814598.576,-9.004529519,0.808408249,-0.087228974,-0.064291102,0.497984774,27.54164072,34.88524932,21.56710917,26.17256368,-4.303800729,0.347668213,2.162651747,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012,7143.382,7143.382,1,entry_CORE141_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125501303,22.18359198,8.28e-13,2977.577323,2907.708807,2.47e-10,2.42e-10,4053090708.0,4149381015.0,0.000253527,8.45e-05,30.54938118,1.053787121,0.03724787,3,1.6210971618944952,0.5096381803174662,2.681743129302387,GAFF2_mod
1c288021-4274-4d0c-8f55-371191675017,entry_CORE159_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE159_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.322,238.528,-1963139.304,-7.833635932,1.407098708,-2.252535777,-1.61631299,1.419364305,29.48538267,33.36641125,25.71533415,29.3744026,6.502308746,-2.360130557,-2.338672346,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999,6731.086,6731.086,1,entry_CORE159_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155995147,17.22811443,6.18e-13,3289.030592,3224.949077,2.15e-10,2.11e-10,4642610881.0,4734797624.0,0.000230045,7.67e-05,12.1539326,1.19890577,0.074783128,6,1.6377275827528526,3.114639648276485,2.8810574053095017,GAFF2_mod
07158709-67e4-4c0b-acb2-942942d44923,entry_CORE92_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2cc3[nH]cc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2cc3[nH]cc([*])cc3nc12,entry_CORE92_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,202.52,-1711165.252,-6.498993336,-0.432831752,-6.355056811,-0.022524708,1.679925114,31.25138821,44.90563875,30.86626691,17.98225898,-7.624399138,-6.4939175,2.251142396,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017,7319.31,7319.31,1,entry_CORE92_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.187671798,18.73216748,8.97e-13,3167.427886,3148.530216,2.26e-10,2.25e-10,4430775514.0,4457683152.0,0.000128475,4.28e-05,20.37780201,1.30337956,0.06847055,3,1.8574768292710573,6.5733859480602455,3.75359973127886,GAFF2_mod
01b48729-32c3-4054-ad12-69b36ed239b5,entry_CORE46_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2ccc([*])n12,entry_CORE46_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,203.285,212.792,-1672738.433,-7.696462891,2.315412832,1.618546987,2.199733663,0.283370049,23.75785295,25.90048159,25.97586252,19.39721473,-0.488740109,-1.863654677,2.912381263,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825,6331.905,6331.905,1,entry_CORE46_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.100830554,17.12654916,3.92e-12,3815.560729,3414.594001,3.13e-10,2.81e-10,3191338574.0,3565821381.0,0.000678773,0.000226258,18.93092227,1.214867093,0.053102428,7,1.5624936180570814,2.745691374122816,2.656253399469109,GAFF2_mod
c1e3f319-a6b5-4444-afe6-af86f17f99b2,entry_CORE3_SC5_NON_LADDER,CH3,,[*]CCCCCc1cocc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cocc1[*],entry_CORE3_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,136.194,149.336,-1120617.86,-8.671925836,2.561204701,-0.167484361,-0.794114023,0.171475834,15.75687242,16.39245515,16.22792303,14.65023908,0.882055604,1.381981021,-0.123937097,45,10,998/998/998/998/998/998/998/998/998/998,998,0,6158.799999999979/6158.799999999979/6158.799999999979/6158.799999999979/6158.799999999979/6158.799999999979/6158.799999999979/6158.799999999979/6158.799999999979/6158.799999999979,6158.8,6158.8,1,entry_CORE3_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.05661668,18.64918273,9.09e-12,3870.346396,3453.921664,3.99e-10,3.56e-10,2507523012.0,2809516454.0,0.00076446,0.00025482,20.32161994,1.122838417,0.053262312,5,1.5289099129385804,0.8295010876128002,2.4604039388818575,GAFF2_mod
7315a96d-7ec7-4865-bd49-8f5dae9b9b5b,entry_CORE12_SC0_NON_LADDER,CH3,,[*]c1cnn2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnn2ccc([*])cc12,entry_CORE12_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,116.123,108.992,-997800.982,-8.092174423,1.068394982,-1.524947291,1.521043081,0.388261814,14.07416926,19.4772395,14.35647814,8.388790126,-0.877912451,-0.898697241,1.252153664,76,10,996/996/996/996/996/996/996/996/996/996,996,0,8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042,8855.418,8855.418,1,entry_CORE12_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.277439612,17.97930994,6.83e-13,2573.961337,2568.825401,3.35e-10,3.35e-10,2988750803.0,2994868767.0,8.16e-05,2.72e-05,19.90317122,1.080268715,0.066994405,0,1.7095401503884249,2.188557408613441,3.0027962407900786,GAFF2_mod
6fdbfb64-15ce-48ec-940b-c91cd6312b4a,entry_CORE8_SC1_NON_LADDER,CH3,,[*]CC1COCC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1COCC1[*],entry_CORE8_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,84.118,94.08,-713882.4479,-9.494316883,2.756163739,-0.548366757,-1.00680774,1.268485547,9.158789791,9.69240366,9.201442084,8.582523628,-0.242725787,-0.083085272,0.154687375,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,6002.447999999966/6002.447999999966/6002.447999999966/6002.447999999966/6002.447999999966/6002.447999999966/6002.447999999966/6002.447999999966/6002.447999999966/6002.447999999966,6002.448,6002.448,1,entry_CORE8_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.10441387,20.01292845,5.89e-13,3665.406007,3583.94278,2.13e-10,2.09e-10,4688633159.0,4795225829.0,0.000252438,8.41e-05,29.94112526,1.545948836,0.017810763,1,1.5186249482300835,1.7098021840126694,2.852170569386824,GAFF2_mod
fe436aa4-7929-4d8c-9e20-3729fcd25138,entry_CORE104_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2nc3ncc([*])nn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2nc3ncc([*])nn3c2n1,entry_CORE104_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.255,207.176,-1940897.947,-8.690216072,-0.642859721,-0.271008686,1.346702994,0.965423988,27.14966948,35.04552297,27.31290438,19.0905811,7.00084028,-3.299725795,3.076551524,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7913.994999999998/7913.994999999998/7913.994999999998/7913.994999999998/7913.994999999998/7913.994999999998/7913.994999999998/7913.994999999998/7913.994999999998/7913.994999999998,7913.995,7913.995,1,entry_CORE104_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.243988445,17.93650297,1.06e-12,3018.723506,2805.231889,3.65e-10,3.39e-10,2742154104.0,2949308184.0,0.00056607,0.00018869,17.45361091,1.085973254,0.050126982,4,1.6807342541556416,1.6790170155605435,2.910840887092121,GAFF2_mod
ef75ef5f-22e7-4da1-8ee4-8544253d64d0,entry_CORE95_SC1_NON_LADDER,CH3,,[*]Cc1coc2cc3ncc([*])cc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2cc3ncc([*])cc3cc12,entry_CORE95_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,165.768,-1556912.746,-8.088386117,0.285165762,-1.653062122,1.510696051,-2.396059353,22.97741393,34.14472515,14.45476425,20.33275241,-0.690230055,-2.948136386,-4.364702973,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055,8546.188,8546.188,1,entry_CORE95_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.234947494,23.47073789,3.99e-13,2642.627054,2619.775256,2.48e-10,2.46e-10,4038392462.0,4073681399.0,0.000152666,5.09e-05,43.94419421,1.16466005,0.052049975,1,1.7201852738277132,3.2796215270663347,3.1236974262937247,GAFF2_mod
6f422c4e-8801-4aad-a888-b58b58327058,entry_CORE5_SC1_NON_LADDER,CH3,,[*]CC1CCCC([*])C1,1,,1000,10,0.05,300,1,atactic,syndiotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1CCCC([*])C1,entry_CORE5_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,96.173,117.752,-722902.9131,-10.54933354,2.984940323,-0.071514857,0.014412316,0.074391749,12.12925063,13.16032358,12.32175431,10.905674,-0.47318847,-0.067519702,0.431352129,52,10,996/996/996/996/996/996/996/996/996/996,996,0,5031.065999999956/5031.065999999956/5031.065999999956/5031.065999999956/5031.065999999956/5031.065999999956/5031.065999999956/5031.065999999956/5031.065999999956/5031.065999999956,5031.066,5031.066,1,entry_CORE5_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.945215523,17.55921402,1.64e-12,4425.791156,4036.475814,4.13e-10,3.76e-10,2459128853.0,2694097911.0,0.00070959,0.00023653,18.18542963,1.027350919,0.041768029,1,1.513300903944345,0.10419319528401702,2.317430544878772,GAFF2_mod
33e89199-28f8-4afd-a5be-a180cc2836ce,entry_CORE27_SC1_NON_LADDER,CH3,,[*]Cc1cnc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2ccc([*])cc2c1,entry_CORE27_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,141.173,139.728,-1159129.958,-8.664145547,0.571598883,0.785541508,1.883953622,-0.689312273,18.65056744,27.19832049,17.54474859,11.20863324,-0.897328073,-0.358066426,-2.478504756,55,10,998/998/998/998/998/998/998/998/998/998,998,0,7794.585000000042/7794.585000000042/7794.585000000042/7794.585000000042/7794.585000000042/7794.585000000042/7794.585000000042/7794.585000000042/7794.585000000042/7794.585000000042,7794.585,7794.585,1,entry_CORE27_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.138237222,22.28879976,9.6e-13,2925.611139,2832.511823,2.74e-10,2.65e-10,3683968808.0,3803769232.0,0.000310826,0.000103609,36.62900516,1.149542771,0.0559764,1,1.6832872167467234,2.15441595806062,2.9829986250629306,GAFF2_mod
a9603538-0cd3-4b81-89a1-f63569c40fcf,entry_CORE24_SC2_NON_LADDER,CH3,,[*]CCc1cnc2ncc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2ncc([*])nc2n1,entry_CORE24_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.164,144.032,-1388771.675,-9.392845436,-0.537185001,-0.860094833,0.120463663,-0.118150891,18.39206454,27.06055177,13.40847365,14.70716819,1.106970228,-1.768260498,-3.671262631,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8729.090000000004/8729.090000000004/8729.090000000004/8729.090000000004/8729.090000000004/8729.090000000004/8729.090000000004/8729.090000000004/8729.090000000004/8729.090000000004,8729.09,8729.09,1,entry_CORE24_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.232049189,21.52412607,7.8e-13,2741.215513,2649.244961,2.3e-10,2.23e-10,4340163998.0,4490772324.0,0.000294595,9.82e-05,22.02012042,1.085197154,0.018585266,2,1.642495107551627,0.8764897312009818,2.7829873323310306,GAFF2_mod
d6c72281-c471-4c98-b5d0-cbf1e5c5d8f7,entry_CORE129_SC2_NON_LADDER,CH3,,[*]CCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2oc3ncc([*])n3c2c1,entry_CORE129_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,185.186,163.936,-1644322.862,-8.841000161,0.629312288,-4.175714646,3.721615368,-2.337526645,20.7064859,29.64556838,18.98801117,13.48587815,1.865002399,1.920141053,-2.192576997,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018,8733.812,8733.812,1,entry_CORE129_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.319032665,18.8582928,7.57e-13,2800.668756,2701.424199,2.14e-10,2.07e-10,4671207365.0,4842824505.0,0.000305512,0.000101837,21.18932823,1.284330972,0.05383963,2,1.6665528244018581,6.062263980415043,3.0617292885218106,GAFF2_mod
d74be200-21d0-4aaf-8736-04131ee1ce93,entry_CORE54_SC3_NON_LADDER,CH3,,[*]CCCC1CON2CCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1CON2CCC([*])C12,entry_CORE54_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,153.225,163.752,-1269095.522,-8.413272814,2.877046364,1.20174673,-1.439334867,-1.065472619,16.9590367,19.62428108,16.70766164,14.54516739,-0.057750357,0.104421591,0.432750312,38,10,996/996/996/996/996/996/996/996/996/996,996,0,5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963,5852.62,5852.62,1,entry_CORE54_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.089844768,15.88270909,7.86e-13,3699.489568,3530.894948,2.34e-10,2.23e-10,4289060790.0,4492594791.0,0.000377642,0.000125881,11.94541096,1.338382198,0.035468424,3,1.5205556715117114,2.156643680413229,2.6504717481664315,GAFF2_mod
eb2a1f3b-0afe-4d43-bf06-fd0f6567b2b5,entry_CORE113_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE113_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.186,160.504,-1589044.524,-8.630884731,0.120821396,0.410925127,-3.282115818,-0.824660445,22.3943701,33.4955904,21.51105672,12.17646319,-3.180709115,1.305079269,2.285045003,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026,9139.37,9139.37,1,entry_CORE113_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.283298544,20.76799166,2e-13,2500.928963,2479.198225,2.15e-10,2.13e-10,4661156565.0,4701991518.0,0.000141256,4.71e-05,20.93584306,1.323391993,0.041049011,1,1.7270468661807707,3.4089893740393755,3.306082870984821,GAFF2_mod
ad5cc624-98e0-4f47-9dfe-efbae331ee37,entry_CORE164_SC2_NON_LADDER,CH3,,[*]CCc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE164_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,176.088,-1507792.064,-7.527465811,1.352775058,-0.974741727,-0.616912771,1.706256103,23.77141051,33.23778808,20.660789,17.41565446,3.317927747,0.69407091,-4.360178721,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002,7501.336,7501.336,1,entry_CORE164_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.23227482,17.71843982,6.31e-13,3098.405316,3036.413884,1.74e-10,1.71e-10,5740214917.0,5857443300.0,0.000210448,7.01e-05,20.39665395,1.23948573,0.03500034,2,1.7453549766640715,2.0596146946462066,3.285749724566041,GAFF2_mod
68b61663-c5ee-494d-b737-d63d489a6087,entry_CORE141_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2c(n1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2c(n1)Cc1cc([*])ccc1C2,entry_CORE141_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,235.696,-1917869.038,-8.996209751,0.846342663,-0.036640404,-0.303391591,-0.283184951,29.33934224,35.51872187,29.35039686,23.148908,3.032365741,-4.196022254,0.228373759,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003,6883.292,6883.292,1,entry_CORE141_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.116849654,22.7310562,7.24e-13,3192.244966,3128.216717,2.44e-10,2.39e-10,4092851564.0,4176660363.0,0.000241086,8.04e-05,26.96416274,1.082028836,0.099478211,4,1.6167195174357287,0.41663256373892205,2.6958108340576157,GAFF2_mod
c05d690a-cac1-44a2-a214-3783b73b7b87,entry_CORE105_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2nc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2nc3ccc([*])cn3c2c1,entry_CORE105_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.252,198.8,-1753431.622,-8.078124705,0.214730935,-0.528287776,4.080124189,-3.883368565,26.84962688,37.83274837,20.8895447,21.82658758,2.805153377,5.65889436,-4.032529553,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016,7772.394,7772.394,1,entry_CORE105_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.219393616,18.67644878,1.35e-12,3312.727298,2979.447933,3.38e-10,3.03e-10,3030747915.0,3356077730.0,0.000673511,0.000224504,17.75959582,1.32059983,0.064683113,3,1.719333588181611,5.657477599033344,3.2767078174494535,GAFF2_mod
24a94325-c48e-467f-aace-dda8fe409491,entry_CORE29_SC2_NON_LADDER,CH3,,[*]CCc1cnc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2ccc([*])cn12,entry_CORE29_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.177,141.944,-1204404.511,-7.914527069,1.098837051,0.370305317,-3.52912197,0.107617423,17.82777226,23.72912321,18.75267504,11.00151855,1.441237135,-1.74248906,-0.539382973,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011,7527.274,7527.274,1,entry_CORE29_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210379175,17.80128423,7.36e-13,3011.416048,2978.451177,2e-10,1.98e-10,5005691189.0,5061100904.0,0.000162933,5.43e-05,17.13946819,1.210230699,0.042633664,2,1.679160677811005,3.5501280845440366,3.0298112809067144,GAFF2_mod
de64e54d-bb08-4515-a607-d079d1ddb61a,entry_CORE108_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2cn3ccc([*])nc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2cn3ccc([*])nc3c2c1,entry_CORE108_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,202.968,-1711238.527,-7.034847536,0.627570006,2.794616317,0.170037203,-1.204906565,28.78215303,40.06067583,19.48281205,26.80297121,5.134640047,4.082412444,5.343297981,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016/7319.310000000016,7319.31,7319.31,1,entry_CORE108_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.184215794,18.36539484,6.53e-13,3143.18242,3025.164526,2.47e-10,2.38e-10,4050368336.0,4208161902.0,0.000337767,0.000112589,21.51870792,1.263808001,0.013470255,3,1.7633265577509536,3.048047381525885,3.3731285502698274,GAFF2_mod
5c38056b-f5a1-40d3-9f66-81c5dfff3802,entry_CORE47_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2ccc([*])n12,entry_CORE47_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,104.112,97.68,-897623.6079,-7.131864609,2.717354584,2.567048803,0.244092994,-0.10387198,11.94673729,15.47262174,12.65802452,7.709565609,-0.170792659,-0.297259262,-0.088952559,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025/8671.366000000025,8671.366,8671.366,1,entry_CORE47_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.279628082,15.94477599,1.17e-12,3031.189881,2994.518268,3.39e-10,3.35e-10,2952758419.0,2988384530.0,-0.000228416,-7.61e-05,7.939317325,1.53503704,0.02302893,0,1.6628094925676107,2.5807189569832545,3.299972448572955,GAFF2_mod
54723ad0-db5a-4d9a-a2fe-746d5224c7ca,entry_CORE165_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2oc3ncc([*])n3c2c1,entry_CORE165_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.213,180.68,-1747597.563,-8.838898541,0.618110419,-3.122370066,-4.018555754,-3.334993829,22.43910286,30.9817969,17.851187,18.48432468,3.665399832,-1.525406227,2.936809483,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001,8197.803,8197.803,1,entry_CORE165_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.283186586,18.31439655,5.47e-13,2823.12416,2730.262142,2.05e-10,1.99e-10,4869357806.0,5034957916.0,0.00028553,9.52e-05,24.01528664,1.267761484,0.027602237,3,1.6496782295599304,6.084420187374261,2.9891997450839867,GAFF2_mod
1764b52c-e8d9-434d-bde3-df1c85841a82,entry_CORE160_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE160_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.264,205.624,-1766474.237,-7.045327946,0.460137252,5.707493006,-2.941166145,0.187600015,29.09991655,35.9960667,27.29504485,24.0086381,-10.30774945,-2.239302578,6.172996004,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011,7213.046,7213.046,1,entry_CORE160_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.213885744,16.41519538,5.25e-13,3223.684383,3055.705626,2.34e-10,2.22e-10,4269832103.0,4504537353.0,0.000398637,0.000132879,13.70318018,1.330311076,0.03000588,4,1.7855855002156567,6.423482581253029,3.518626654580397,GAFF2_mod
da584c5f-d8b7-4df9-bd4f-0517678d7e1b,entry_CORE41_SC2_NON_LADDER,CH3,,[*]CCc1cnn2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnn2ccc([*])nc12,entry_CORE41_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,145.165,138.256,-1246482.07,-8.284222303,0.56543756,1.679400643,0.817921072,-0.167136055,17.07138107,21.35675214,18.70155151,11.15583956,2.338296228,-1.307629674,1.270910795,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004,8014.145,8014.145,1,entry_CORE41_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.249634591,21.42743975,9.08e-13,2838.087335,2741.827239,2.17e-10,2.09e-10,4618502017.0,4779115859.0,0.000292366,9.75e-05,30.03748323,1.127462716,0.03936012,2,1.6635038298835856,1.8754508419607818,2.894707708037357,GAFF2_mod
8bc271af-5312-4f84-8f14-de04f7d8639f,entry_CORE127_SC1_NON_LADDER,CH3,,[*]Cc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2c(c1)oc1c([*])ccn12,entry_CORE127_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.183,155.592,-1456750.011,-7.9057894,1.325589943,1.797238262,1.314590417,-0.164002221,20.69522155,30.63001942,19.43926498,12.01638025,1.162489726,0.824574557,-1.516508893,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048,8489.22,8489.22,1,entry_CORE127_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.255657903,21.24097848,1.13e-12,2819.740615,2760.133273,2.36e-10,2.31e-10,4233320512.0,4324582835.0,0.000241866,8.06e-05,32.44444687,1.120845648,0.052462334,1,1.702239787424646,2.232736003955225,3.018465941891504,GAFF2_mod
54351040-4cef-42b3-a023-7d4de4ea74c9,entry_CORE26_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2ccc([*])cc2c1,entry_CORE26_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.293,211.312,-1530091.479,-8.166337856,0.884020876,-0.343582737,0.116682618,0.125073859,26.68734153,31.21475772,22.8009115,26.04635538,-6.65143092,-2.404351126,1.269898807,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6311.446/6311.446/6311.446/6311.446/6311.446/6311.446/6311.446/6311.446/6311.446/6311.446,6311.446,6311.446,1,entry_CORE26_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.056467421,19.95130133,1.48e-12,3766.011656,3355.151044,4.18e-10,3.72e-10,2400580835.0,2691623479.0,0.00077551,0.000258503,30.77807086,1.057246702,0.059324456,5,1.6445599664884667,0.38380646257312684,2.761824185376547,GAFF2_mod
751f08cf-fae2-44ac-920d-58a1fe608b8d,entry_CORE4_SC1_NON_LADDER,CH3,,[*]Cc1cn(C)cc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cn(C)cc1[*],entry_CORE4_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,93.129,102.384,-758637.0991,-8.002171454,2.937207853,-1.826105254,-0.753143332,0.026987222,11.64413433,14.57522001,12.00195153,8.355231447,0.300529337,0.147060022,-0.358685455,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,6642.22899999999/6642.22899999999/6642.22899999999/6642.22899999999/6642.22899999999/6642.22899999999/6642.22899999999/6642.22899999999/6642.22899999999/6642.22899999999,6642.229,6642.229,1,entry_CORE4_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.124920886,14.66887793,5.21e-13,3327.401081,3236.425841,2.35e-10,2.29e-10,4249668496.0,4369180648.0,0.000282975,9.43e-05,7.969104591,1.206915806,0.016607178,1,1.6277966361421092,1.9755033756928244,2.8566376946355665,GAFF2_mod
9a425cd5-ecbe-40af-bc7c-e07d891e902c,entry_CORE16_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1con2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1con2ccc([*])c12,entry_CORE16_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,203.285,212.912,-1672610.138,-7.68401412,1.852651706,0.350394843,1.391226101,0.701749173,23.41054394,21.23260121,26.48443584,22.51459477,1.580215607,1.37221856,0.57660242,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825,6331.905,6331.905,1,entry_CORE16_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.105341802,17.75032402,1.98e-12,3653.750733,3477.032859,2.5e-10,2.38e-10,4003584167.0,4207171444.0,0.000403092,0.000134364,14.49346741,1.130075109,0.03723426,7,1.555288537076588,1.5971031625761816,2.5489975425618336,GAFF2_mod
42f5c9aa-f8e3-4dd3-a83c-166ebb87d855,entry_CORE118_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE118_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,255.776,-2076395.004,-7.602455894,1.749941947,0.573520329,0.01300481,-0.493262303,30.49546947,25.7211087,40.65419719,25.11110251,2.289782984,-2.561032542,-0.107102948,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE118_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.138554949,23.08872355,1.79e-12,3534.199401,3260.322178,3e-10,2.77e-10,3336635483.0,3616481592.0,0.000557685,0.000185895,23.40608961,1.24634411,0.05590733,7,1.6078396041676093,0.7565727938673636,2.8314923027298544,GAFF2_mod
d987cdb5-a0f7-4d89-b2f1-a06cd572d34b,entry_CORE32_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]c2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]c2ccc([*])cc12,entry_CORE32_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,185.27,196.488,-1472110.687,-7.771430869,1.700384461,-0.304620293,-1.328465562,-1.641396116,23.6400188,25.31701025,24.7787549,20.82429125,-3.246398519,2.331994574,2.902335633,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993,6329.25,6329.25,1,entry_CORE32_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.101468568,19.99079879,6.04e-13,3430.477335,3236.405582,2.67e-10,2.52e-10,3749763774.0,3974477467.0,0.000436001,0.000145334,19.6151489,1.356095094,0.025446054,5,1.6272012624067367,2.133493726718517,3.0038790423780775,GAFF2_mod
bc3a7505-02f8-46bd-985d-c03f6e653b09,entry_CORE40_SC2_NON_LADDER,CH3,,[*]CCc1coc2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2ncc([*])nc12,entry_CORE40_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,146.149,134.552,-1298696.97,-9.092527855,0.362960674,-1.188086406,-0.633244301,0.407626802,16.07547976,19.71848979,17.2368141,11.2711354,-1.22899183,-3.147960944,1.078251237,58,10,994/994/994/994/994/994/994/994/994/994,994,0,8506.712000000016/8506.712000000016/8506.712000000016/8506.712000000016/8506.712000000016/8506.712000000016/8506.712000000016/8506.712000000016/8506.712000000016/8506.712000000016,8506.712,8506.712,1,entry_CORE40_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.271335329,18.59576058,5.05e-13,2806.600162,2672.154571,2.4e-10,2.29e-10,4165019763.0,4374324734.0,0.000369586,0.000123195,22.07846577,1.10614235,0.037698781,2,1.6232677772973436,1.4066652987046075,2.741140626811858,GAFF2_mod
8dba6b31-e3b6-4592-a03f-cf82e5f37713,entry_CORE153_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE153_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,179.222,172.536,-1462662.416,-7.764636543,1.089420818,0.020961164,-1.48816647,-0.196738295,24.4249827,36.13710525,24.05659181,13.08125104,1.726988545,0.261462593,1.495081428,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044,7736.616,7736.616,1,entry_CORE153_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.168512422,17.39011205,1.79e-12,3090.753243,3031.398452,3.71e-10,3.63e-10,2718134003.0,2769796431.0,0.000288699,9.62e-05,12.87818382,1.27383483,0.048418091,1,1.7361783115391154,1.5012610597587626,3.2881499594588135,GAFF2_mod
c93ae21f-fad1-4ca6-b30b-9a2ff4be8310,entry_CORE7_SC4_NON_LADDER,CH3,,[*]CCCCC1CNCC([*])N1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CNCC([*])N1,entry_CORE7_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,140.23,159.544,-1116926.215,-7.993596473,2.888480389,0.024630817,0.230416505,-0.011231406,16.57543763,19.43434991,15.08340971,15.20855327,0.375043161,-0.188096058,-0.359360923,38,10,996/996/996/996/996/996/996/996/996/996,996,0,5358.809999999952/5358.809999999952/5358.809999999952/5358.809999999952/5358.809999999952/5358.809999999952/5358.809999999952/5358.809999999952/5358.809999999952/5358.809999999952,5358.81,5358.81,1,entry_CORE7_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.056902531,17.83460543,2.05e-12,4958.411071,4146.285339,3.73e-10,3.12e-10,2684651525.0,3210005046.0,0.001030844,0.000343615,16.18572505,2.112273924,0.046331166,4,1.5428655353918288,0.23200126595180326,3.4927079842999147,GAFF2_mod
8fbe798e-a0c0-4a87-946b-bea29caa9351,entry_CORE35_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2ncc([*])cc12,entry_CORE35_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,173.215,172.4,-1463126.235,-8.688795539,0.946179045,2.332059755,0.819505031,-2.09156937,20.19084947,22.01287357,22.3214517,16.23822313,-2.527158775,-3.006596076,-0.773091898,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003,7131.885,7131.885,1,entry_CORE35_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.168082599,18.80968962,1.22e-12,3320.274943,3101.34245,2.73e-10,2.55e-10,3707684149.0,3964757658.0,0.000481294,0.000160431,24.3386457,1.297056222,0.054959749,4,1.6029480077608262,3.238016928035919,2.866498537584402,GAFF2_mod
372c3b64-bc68-415d-8350-dec03533086f,entry_CORE131_SC2_NON_LADDER,CH3,,[*]CCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2[nH]c3occ([*])c3c12,entry_CORE131_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,173.171,154.608,-1554113.088,-7.697825037,2.751020468,-0.158146113,0.1571332,0.399197396,18.29641023,22.10646508,20.5731083,12.20965731,2.335938835,0.871291702,-1.46337625,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032,8688.62,8688.62,1,entry_CORE131_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.38526822,18.98102013,6.5e-13,2713.04464,2698.56312,1.64e-10,1.63e-10,6109718621.0,6142536236.0,0.000104186,3.47e-05,18.27455182,1.288796893,0.024789849,2,1.6600846496799564,0.45723035394911127,3.0446779371030237,GAFF2_mod
cb219413-64f9-4691-9d94-d531563a897e,entry_CORE115_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2nc3occ([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2nc3occ([*])c3cc12,entry_CORE115_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,184.198,167.792,-1602234.502,-7.980308225,0.937970884,1.863759195,0.691992445,-0.244958768,21.89467054,30.28109409,21.79812015,13.60479737,-2.566268756,1.432993801,-2.63529211,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027,8318.98,8318.98,1,entry_CORE115_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.304687322,18.85132377,4.32e-13,2825.208797,2726.524331,2.26e-10,2.18e-10,4430863182.0,4591194804.0,0.000310703,0.000103568,20.47620279,1.271800562,0.043941714,2,1.711061406672427,2.0031117489806216,3.199531699403825,GAFF2_mod
961a6b76-f1f7-4370-9a81-2d605305e90a,entry_CORE52_SC4_NON_LADDER,CH3,,[*]CCCCC1COC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1COC2CCC([*])CC12,entry_CORE52_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.291,199.848,-1433667.577,-9.27973703,2.655142649,-0.544761578,1.712852187,-0.414965567,20.68743585,23.66108332,19.46525389,18.93597034,0.571702072,-0.441381613,-0.228775725,30,10,998/998/998/998/998/998/998/998/998/998,998,0,5438.799999999961/5438.799999999961/5438.799999999961/5438.799999999961/5438.799999999961/5438.799999999961/5438.799999999961/5438.799999999961/5438.799999999961/5438.799999999961,5438.8,5438.8,1,entry_CORE52_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.017408113,17.96426916,2.04e-12,4313.247099,4026.155741,2.85e-10,2.66e-10,3515888338.0,3766509944.0,0.000526174,0.000175391,21.49012865,1.440754943,0.033941523,4,1.500743105726365,1.8446745548121393,2.692984812385215,GAFF2_mod
14d61756-79e5-4528-b3ff-df3af65413d9,entry_CORE20_SC4_NON_LADDER,CH3,,[*]CCCCc1cnn2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnn2ncc([*])nc12,entry_CORE20_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,174.207,167.728,-1495084.183,-8.788938334,-0.176295448,0.583941623,-2.181331402,0.028688939,19.78938393,21.99671893,22.4731341,14.89829875,2.277851188,2.717235619,2.34931869,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983,7520.971,7520.971,1,entry_CORE20_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.215180613,20.45948601,8.91e-13,3418.711019,3144.295539,2.2e-10,2.02e-10,4561372753.0,4956308560.0,0.00049298,0.000164327,22.75239539,1.119434977,0.028832544,4,1.6133016368061337,2.258321845894448,2.72217714832135,GAFF2_mod
27e20815-c97c-41e9-a322-cad7991f44af,entry_CORE86_SC5_NON_LADDER,CH3,,[*]CCCCCC1CNC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1CNC2NCC([*])C12,entry_CORE86_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.295,200.096,-1423542.32,-8.730631091,2.783007677,-1.554032465,-0.534229508,0.093894239,20.99291161,23.19410729,21.84892269,17.93570487,-0.499409288,-0.694423227,-0.929436257,30,10,998/998/998/998/998/998/998/998/998/998,998,0,5438.919999999958/5438.919999999958/5438.919999999958/5438.919999999958/5438.919999999958/5438.919999999958/5438.919999999958/5438.919999999958/5438.919999999958/5438.919999999958,5438.92,5438.92,1,entry_CORE86_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.032369308,17.24355626,1.02e-12,4085.795877,3980.527021,2.56e-10,2.5e-10,3900328813.0,4003556535.0,0.000304602,0.000101534,17.06136121,1.178756303,0.029607168,5,1.5184019465661365,1.6459751509695664,2.484300774335832,GAFF2_mod
e8ab4d42-30d2-4576-b7d0-f06346c5e464,entry_CORE115_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2nc3occ([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2nc3occ([*])c3cc12,entry_CORE115_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,240.306,234.728,-2015327.608,-7.973169881,0.913874441,0.200547082,-0.890230828,-1.695563349,28.74401724,19.67035145,36.18482036,30.37687992,1.57571921,-2.284436936,3.116418311,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997,6998.944,6998.944,1,entry_CORE115_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.180032633,18.7083445,1.28e-12,3244.465607,3140.799645,2.68e-10,2.59e-10,3738466645.0,3861057132.0,0.000329385,0.000109795,18.95711109,1.279259939,0.047745515,6,1.6305762058420312,1.9255298309017121,2.9380387020581944,GAFF2_mod
74e6a21d-761f-4330-b2dd-6f79ed1ca24e,entry_CORE168_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE168_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.279,215.04,-1856722.835,-8.426505824,0.557930923,1.051018896,2.361948361,4.786716845,28.74645744,40.80695556,21.83483908,23.59757767,-6.374154796,2.407355667,2.591137584,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008,7398.277,7398.277,1,entry_CORE168_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179690878,26.519697,4.18e-13,3046.912644,2934.254046,2.46e-10,2.37e-10,4068816412.0,4224893672.0,0.000329808,0.000109936,52.84573683,1.34276109,0.049218495,4,1.6921133477122894,5.440229676584105,3.2060086715060914,GAFF2_mod
055bab54-4e51-4bce-b328-d9c1ca3006aa,entry_CORE121_SC1_NON_LADDER,CH3,,[*]Cc1ccc2nc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2nc3occ([*])c3n2c1,entry_CORE121_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.171,151.288,-1498857.107,-7.642643738,0.874047604,3.262426983,-2.189679981,-2.134183118,20.49319888,30.38838245,16.09116795,15.00004624,2.602563376,1.456591293,4.45209174,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004,8878.962,8878.962,1,entry_CORE121_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.311176706,19.82842941,1.09e-12,2836.25714,2835.065459,3.23e-10,3.22e-10,3106590406.0,3107916682.0,2.62e-05,8.72e-06,21.35878932,1.240929702,0.051994655,1,1.7280001666511338,4.471338258257235,3.2269142779463458,GAFF2_mod
482d97db-732f-44b2-ba76-0b437cb5b85d,entry_CORE21_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2[nH]cc([*])c12,entry_CORE21_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,203.285,211.928,-1672751.854,-7.842856141,2.688898581,-0.61099868,1.131311068,0.435627728,23.26047745,23.07544731,24.64590766,22.0600774,-1.717189634,-2.208734941,0.343534995,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825/6331.9049999999825,6331.905,6331.905,1,entry_CORE21_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.127381406,18.30813511,2.73e-12,4181.306863,3490.039722,4.25e-10,3.55e-10,2368664816.0,2830998917.0,0.001048655,0.000349552,19.01906344,1.491624053,0.076754811,7,1.564324131233795,1.3575550217002201,2.9387340405603677,GAFF2_mod
33b22e4e-e325-4ca2-a43e-71ea91878a8f,entry_CORE6_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1CNCC([*])C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1CNCC([*])C1,entry_CORE6_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.323,214.024,-1384637.176,-8.488923605,2.874031191,0.809323611,0.10033433,-0.950862006,22.61927552,28.03865022,19.17798372,20.64119263,-0.110658458,0.756508146,0.567717493,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952/5107.113999999952,5107.114,5107.114,1,entry_CORE6_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.946334057,19.30546016,5.22e-12,4549.465502,4186.268996,3.43e-10,3.16e-10,2916471859.0,3169390660.0,0.000626584,0.000208861,18.2259859,1.704664778,0.048839088,7,1.5073900843578425,1.2526812202443893,2.9768896444203437,GAFF2_mod
793bbd17-0af7-40ff-8904-53d69dfd785c,entry_CORE18_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2ncc([*])cn12,entry_CORE18_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,173.219,171.728,-1453072.697,-8.273828206,0.587899937,-3.063427219,-2.086507755,4.159069675,20.53457836,22.78890621,16.26869686,22.546132,3.56305867,1.835989859,1.439630823,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999,7132.049,7132.049,1,entry_CORE18_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.191709312,20.02435373,5.83e-13,3260.023748,3106.767598,2.12e-10,2.02e-10,4706685665.0,4938794761.0,0.000359344,0.000119781,29.06154904,1.39704231,0.027030409,4,1.6312746287391584,5.570992864767448,3.058099224368079,GAFF2_mod
fed6b765-ec1d-452f-aae6-abf1e70d333b,entry_CORE117_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2c3cc([*])[nH]c3cn2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2c3cc([*])[nH]c3cn2c1,entry_CORE117_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.361,258.872,-2024183.477,-6.658833964,1.408313954,0.017273388,-0.736585473,1.082442559,32.58025842,36.04598051,29.59698839,32.09780635,5.525380906,9.222869983,1.565405157,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999,6339.095,6339.095,1,entry_CORE117_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.132018253,22.73949047,1.28e-12,3639.815508,3355.88584,2.5e-10,2.3e-10,4004600151.0,4343381998.0,0.0005169,0.0001723,28.35890209,1.236814857,0.084810221,7,1.658852826744169,1.3094038424039012,2.9886075577971196,GAFF2_mod
2ae7f911-f95a-41d6-86cd-e6fa3924897b,entry_CORE156_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE156_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,208.912,-1714422.934,-7.286522028,1.545053113,-1.347264697,1.381637993,0.290902836,27.25114096,37.63457822,23.94949375,20.16935093,-2.565935192,-3.652433349,-2.107196058,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003,6969.31,6969.31,1,entry_CORE156_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.18178522,19.09853027,5.96e-13,3371.591264,3232.169134,2.03e-10,1.94e-10,4929763366.0,5142374771.0,0.00033368,0.000111227,14.75575851,1.256184674,0.041225467,4,1.6996075856029809,1.9515814529443583,3.144850619039194,GAFF2_mod
20a77673-2066-4c33-8a45-45ad2a8c069e,entry_CORE89_SC0_NON_LADDER,CH3,,[*]c1cnc2cc3ccc([*])cc3nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2cc3ccc([*])cc3nc2n1,entry_CORE89_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,179.182,158.776,-1543696.817,-8.693020162,-0.839777704,0.820768555,1.95766605,-0.17669231,23.7267977,38.67287451,21.28264892,11.22486968,-1.775090594,-0.392269587,-0.797549727,52,10,996/996/996/996/996/996/996/996/996/996,996,0,9347.534000000058/9347.534000000058/9347.534000000058/9347.534000000058/9347.534000000058/9347.534000000058/9347.534000000058/9347.534000000058/9347.534000000058/9347.534000000058,9347.534,9347.534,1,entry_CORE89_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.159656304,28.42235457,1.4e-12,2447.415358,2447.312391,5.99e-10,5.99e-10,1669620986.0,1669691263.0,-1.2e-05,-3.99e-06,51.99876154,1.110617525,0.119585229,0,1.7020079938107449,2.1301027103434538,3.007448735995677,GAFF2_mod
9388f0af-d972-4649-9c21-4ffed5fc03fe,entry_CORE105_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2nc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2nc3ccc([*])cn3c2c1,entry_CORE105_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.36,265.392,-2166526.79,-8.0716656,0.210740507,1.171436583,0.954593958,-5.359293789,33.33159038,31.86578634,37.39474694,30.73423786,-10.03160392,-1.360072993,-4.402995108,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991,6664.07,6664.07,1,entry_CORE105_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131759616,21.26390814,7.85e-13,3538.31252,3273.583237,3.19e-10,2.95e-10,3135458158.0,3388281605.0,0.000564506,0.000188169,25.40665226,1.281953164,0.063580368,7,1.636243424266406,5.568262135483098,2.9592457074550533,GAFF2_mod
798b7976-1da6-446b-9d82-9967917aa752,entry_CORE110_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2cc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2cc3ccc([*])cn3c2c1,entry_CORE110_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.291,219.864,-1814535.269,-7.374809936,0.415938997,0.948263203,3.31033995,-1.293157275,29.95930594,41.52716744,27.25376347,21.09698691,0.565704267,-6.194002318,-2.818002695,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012,7143.382,7143.382,1,entry_CORE110_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.170909069,19.08356831,8.99e-13,3263.225073,3160.847364,2.35e-10,2.27e-10,4275691198.0,4413481595.0,0.000305852,0.000101951,18.06714385,1.152001921,0.042738501,4,1.72744541650367,3.678288926201318,3.1360695879995375,GAFF2_mod
db296a4a-e156-4261-b3bf-d0be50e6bac1,entry_CORE28_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2ncc([*])nn12,entry_CORE28_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,202.261,201.216,-1701685.811,-8.625848142,-0.20423755,2.73772938,1.080577086,1.970129839,23.40130409,23.58332807,28.92819809,17.69238611,-0.299292761,2.776392597,1.579345797,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795,6906.944,6906.944,1,entry_CORE28_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.162775481,18.56453488,2.7e-12,3513.41647,3224.175915,2.8e-10,2.57e-10,3573898871.0,3892642493.0,0.000559596,0.000186532,19.06567976,1.430489786,0.06100185,6,1.5940719117940352,3.5417821191346035,2.9715550459706908,GAFF2_mod
626ecdae-456e-4c21-96d6-19e18b0df22b,entry_CORE86_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1CNC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1CNC2NCC([*])C12,entry_CORE86_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.349,233.76,-1630087.626,-8.718725412,2.584971034,1.538943423,0.303747157,-0.458959624,24.49142681,26.81821574,25.0441651,21.61189961,-0.088682381,-1.241071183,-1.036394757,25,10,983/983/983/983/983/983/983/983/983/983,983,0,5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953,5238.795,5238.795,1,entry_CORE86_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.010431084,18.43512296,1.22e-12,4139.958725,3902.538746,3.14e-10,2.96e-10,3211334702.0,3401794384.0,0.000498146,0.000166049,27.42961927,1.163188029,0.051222771,7,1.5110860006615616,1.6343968707271685,2.4465689303953533,GAFF2_mod
36a9ed24-54eb-4bf4-8b97-23475217cec6,entry_CORE123_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE123_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.291,222.36,-1869747.403,-7.042703799,0.458708701,-5.465882015,1.50922477,-3.137956582,30.53191426,34.05774888,19.39137184,38.14662208,-4.144969305,8.120149717,-1.997161808,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007,7014.091,7014.091,1,entry_CORE123_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.191649147,15.05873379,8.38e-13,3416.066449,3285.767007,2.31e-10,2.22e-10,4336272230.0,4509384623.0,0.000343958,0.000114653,5.065937569,1.370903213,0.047962072,5,1.7499294543992678,6.480771336715957,3.4331563083741194,GAFF2_mod
5fe51d2b-64cd-47b9-9100-7c9c76d5db30,entry_CORE159_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE159_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.187,154.624,-1446773.828,-7.832531993,1.429282591,-3.202495445,-0.145183831,-0.127646013,20.48391201,29.45603708,20.03228983,11.96340913,0.462828305,0.648586066,2.011777305,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027,8489.42,8489.42,1,entry_CORE159_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.289880309,17.85232507,1.3e-13,2723.405618,2693.826824,1.88e-10,1.86e-10,5324852114.0,5383378970.0,0.000154611,5.15e-05,17.0673031,1.272188782,0.053066298,1,1.7175681023572196,3.208324940629359,3.2222289682349805,GAFF2_mod
8c488f7c-3e35-4a75-9ecf-14e381704cf6,entry_CORE90_SC0_NON_LADDER,CH3,,[*]c1cnc2cc3ccc([*])cc3cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2cc3ccc([*])cc3cc2n1,entry_CORE90_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,178.194,163.104,-1501567.064,-8.120409551,-0.518800161,0.583181205,-0.035116251,-0.022746687,24.48933914,39.63796491,22.12151994,11.70853258,-1.021049248,-1.029852728,1.052031191,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8939.770000000068/8939.770000000068/8939.770000000068/8939.770000000068/8939.770000000068/8939.770000000068/8939.770000000068/8939.770000000068/8939.770000000068/8939.770000000068,8939.77,8939.77,1,entry_CORE90_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.097251308,29.79662527,7.83e-13,2680.315052,2675.951146,5.3e-10,5.29e-10,1888519021.0,1891612190.0,9.13e-05,3.04e-05,31.53412234,1.053648911,0.140411583,0,1.6857517113132632,0.5846801524928164,2.8954077431955954,GAFF2_mod
8051a69e-0e97-466d-943b-d4e4bf62ea02,entry_CORE169_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE169_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.263,211.52,-1908905.986,-8.79547668,0.226801591,1.596992746,-0.350771501,-0.730411411,27.3042029,34.99955123,22.14039678,24.7726607,-6.646461744,1.671839657,-4.462389575,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016,7655.012,7655.012,1,entry_CORE169_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.197241482,20.43619503,1.02e-12,3123.878283,2952.154046,2.39e-10,2.26e-10,4188270628.0,4431730691.0,0.000404254,0.000134751,32.18686886,1.138024087,0.066818119,4,1.6566774495867151,1.79078957613937,2.8826042589691427,GAFF2_mod
7c92e6c6-3a3a-4131-bada-613b02a0e9fd,entry_CORE91_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2cc3ccc([*])nc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2cc3ccc([*])nc3nc12,entry_CORE91_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.252,198.4,-1753440.144,-8.046993332,0.128005679,-1.248998618,-3.330721651,4.208105227,26.93349087,35.79810565,22.99851228,22.00385469,-5.677574971,1.963224183,-6.366245124,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015,7772.394,7772.394,1,entry_CORE91_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.217251312,20.40845329,2.33e-13,2922.578938,2843.839205,2.02e-10,1.96e-10,4957336075.0,5094772687.0,0.000253649,8.45e-05,25.23978338,1.434971362,0.037653203,3,1.7206133914147184,5.51015915066986,3.3954818047156587,GAFF2_mod
51fcf72f-be5c-4a75-acd8-2dd6421e4572,entry_CORE104_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2nc3ncc([*])nn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2nc3ncc([*])nn3c2n1,entry_CORE104_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.282,224.28,-2044171.152,-8.695748504,-0.650364587,-0.411078835,1.201421841,-1.125669666,28.82606181,34.46270986,31.27869171,20.73678386,7.536008463,3.178153268,-2.930440752,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7687.093999999994/7687.093999999994/7687.093999999994/7687.093999999994/7687.093999999994/7687.093999999994/7687.093999999994/7687.093999999994/7687.093999999994/7687.093999999994,7687.094,7687.094,1,entry_CORE104_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.221812396,22.63459081,7.42e-13,3089.326368,2970.344314,2.2e-10,2.12e-10,4555607326.0,4734864331.0,0.00032299,0.000107663,27.81502939,1.090622643,0.091363423,5,1.6648467555896318,1.6969185147111037,2.862337362597323,GAFF2_mod
fae331cc-6693-4c09-b239-dfc2ddf7c5d5,entry_CORE117_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2c3cc([*])[nH]c3cn2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2c3cc([*])[nH]c3cn2c1,entry_CORE117_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.307,225.744,-1817634.081,-6.577270054,1.503066356,0.278448677,0.672440854,1.36048481,30.02367568,37.21290868,27.72894759,25.12917077,-9.206075671,0.458264929,3.88037346,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28,6759.28,6759.28,1,entry_CORE117_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179839784,21.26232603,5.25e-13,3370.506484,3228.524294,1.94e-10,1.86e-10,5161566742.0,5388415621.0,0.000328649,0.00010955,17.86961962,1.234253856,0.020991971,5,1.7281291396736644,1.5429288013683702,3.22068417938924,GAFF2_mod
4f9d9fcd-2c43-4b22-91ce-ec5bd1e75c84,entry_CORE136_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE136_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.236,194.8,-1805634.868,-8.823657146,0.203199963,-1.543309871,-0.874979516,0.21503322,25.4875938,34.90584353,24.75578803,16.80114984,-2.526815294,-4.473762153,2.489012871,38,10,996/996/996/996/996/996/996/996/996/996,996,0,8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023,8019.038,8019.038,1,entry_CORE136_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.220950349,19.70517748,3.07e-13,2924.245747,2827.894175,2.34e-10,2.26e-10,4274972404.0,4420534563.0,0.000302697,0.000100899,23.36095504,1.097882126,0.037604345,3,1.6696240694846136,1.7870740882932634,2.885526659402362,GAFF2_mod
db626ff1-c47d-4800-8904-79eb7b63b8c5,entry_CORE110_SC0_NON_LADDER,CH3,,[*]c1cnc2cc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2cc3ccc([*])cn3c2c1,entry_CORE110_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.183,152.888,-1401434.918,-7.487746818,0.389250108,2.243882945,2.318194898,-2.077300121,22.19882177,33.94380249,16.84026873,15.81239407,0.840404315,-0.545435293,-5.103117967,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058,8671.586,8671.586,1,entry_CORE110_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.203309586,19.18771612,7.26e-13,2823.159727,2767.177322,3.66e-10,3.59e-10,2729150123.0,2784438761.0,0.000283985,9.47e-05,12.59584367,1.10132178,0.038676798,0,1.7452835119508423,3.8372143605331357,3.1473363170874658,GAFF2_mod
1f6b8801-bb93-4fc3-85e1-5f42b736bd46,entry_CORE170_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c(c1)Cc1cc([*])ccc1C2,entry_CORE170_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,206.288,210.656,-1627056.962,-8.69487348,1.703224313,-0.225283217,-0.023293708,0.263011848,27.18818221,35.35597994,25.86197324,20.34659344,0.533775022,-2.450302511,3.025642099,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6837.5740000000205/6837.5740000000205/6837.5740000000205/6837.5740000000205/6837.5740000000205/6837.5740000000205/6837.5740000000205/6837.5740000000205/6837.5740000000205/6837.5740000000205,6837.574,6837.574,1,entry_CORE170_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.086734607,20.23019144,4.86e-13,3264.36747,3119.915447,3.19e-10,3.05e-10,3136144510.0,3281089302.0,0.00040853,0.000136177,24.50345754,1.037346406,0.080336828,2,1.6422693251002607,0.34708839923373047,2.734394942165266,GAFF2_mod
616124dc-24d3-4709-9fb8-6fbbd5044fd2,entry_CORE107_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2nc3[nH]cc([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2nc3[nH]cc([*])c3cc12,entry_CORE107_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.241,187.96,-1653362.529,-7.488583136,1.187493018,0.278708063,0.737041633,0.519317347,24.6393536,32.23738117,24.28900052,17.39167911,-4.440156347,3.88625035,2.346131141,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.228000000008/7525.228000000008/7525.228000000008/7525.228000000008/7525.228000000008/7525.228000000008/7525.228000000008/7525.228000000008/7525.228000000008/7525.228000000008,7525.228,7525.228,1,entry_CORE107_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.264017957,16.61643723,1.11e-12,3371.817513,3369.060337,1.92e-10,1.92e-10,5208837303.0,5213144105.0,4.35e-05,1.45e-05,12.79672235,1.402243339,0.041667434,3,1.728000011136526,0.9437155609883929,3.3882273774878335,GAFF2_mod
2dd8bd49-8b48-4a36-abb6-1c4edfa780a6,entry_CORE28_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ncc([*])nn12,entry_CORE28_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.18,150.544,-1391865.473,-8.614021779,-0.178445031,0.930177635,3.596002747,-0.235957652,18.47182933,23.97883294,19.63934387,11.79731118,-1.577491405,0.418234063,-1.039727793,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8039.069999999987/8039.069999999987/8039.069999999987/8039.069999999987/8039.069999999987/8039.069999999987/8039.069999999987/8039.069999999987/8039.069999999987/8039.069999999987,8039.07,8039.07,1,entry_CORE28_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.264279904,19.314109,1.19e-12,3458.87251,3283.477983,1.77e-10,1.68e-10,5638653384.0,5937911576.0,0.000360787,0.000120262,17.43851773,1.323208585,0.049502287,3,1.656852389760033,3.7218466119149904,3.0683684264535316,GAFF2_mod
5def8c6d-6770-4c9c-83a2-247da7721f82,entry_CORE10_SC1_NON_LADDER,CH3,,[*]Cc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cccc([*])c1,entry_CORE10_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,90.125,100.104,-713377.6708,-9.019316531,1.964188386,0.347587051,0.021063917,-0.011257208,11.92934361,14.85686232,13.05583637,7.875332144,-0.039381593,-0.745991662,-0.412092296,76,10,996/996/996/996/996/996/996/996/996/996,996,0,6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024/6879.570000000024,6879.57,6879.57,1,entry_CORE10_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.07576828,18.35005884,1.52e-12,3142.953795,3036.76222,2.51e-10,2.42e-10,3989439325.0,4128969588.0,0.000308857,0.000102952,14.29891237,1.051056858,0.024778095,1,1.637561229956893,0.3484066178392924,2.7326636398579316,GAFF2_mod
ff4c4272-296a-40f7-83b5-7c8ddf83d4a3,entry_CORE133_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE133_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.36,265.0,-2166543.74,-8.453586969,0.488869573,1.406784244,0.697034,-5.165663409,33.42375039,38.7871806,29.42198846,32.06208212,9.00831985,5.272510559,4.178879663,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991,6664.07,6664.07,1,entry_CORE133_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125098526,20.4676936,8.91e-13,3525.270076,3170.426023,3.16e-10,2.84e-10,3163278640.0,3516370581.0,0.000648206,0.000216069,24.66889459,1.358923342,0.061818706,7,1.6337391554783889,5.398979233281432,3.028026970143239,GAFF2_mod
3c9081fa-8898-4741-b27d-7b22ac59e822,entry_CORE31_SC0_NON_LADDER,CH3,,[*]c1ccc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2ncc([*])nn12,entry_CORE31_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,117.111,104.872,-1039871.913,-8.25675313,0.096905994,-0.83328534,0.752276171,0.245857513,13.79055093,20.4440253,12.80272233,8.124905153,0.390367801,-0.175270804,1.542557995,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027,9750.283,9750.283,1,entry_CORE31_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.320590608,21.76334031,4.81e-14,2477.629281,2461.869679,2.89e-10,2.87e-10,3462110627.0,3484249163.0,0.000141458,4.72e-05,14.42977276,1.073448057,0.051592596,0,1.7136075155867414,1.149230095329861,3.0098987744753645,GAFF2_mod
f5cf13e8-bd07-413c-9ca9-62162c1e4b03,entry_CORE139_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2c(c1)Cc1cc([*])ccc1C2,entry_CORE139_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,263.384,273.632,-2082285.969,-8.945878251,1.358537702,1.149987823,0.930281727,-1.231734464,32.74485759,35.94086612,35.52118396,26.7725227,-4.6869465,-2.807001969,-1.415218759,24,10,992/992/992/992/992/992/992/992/992/992,992,0,6351.285999999995/6351.285999999995/6351.285999999995/6351.285999999995/6351.285999999995/6351.285999999995/6351.285999999995/6351.285999999995/6351.285999999995/6351.285999999995,6351.286,6351.286,1,entry_CORE139_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.071279231,19.47111975,1.61e-12,3618.752142,3308.038608,3.56e-10,3.26e-10,2807845596.0,3071608368.0,0.00062777,0.000209257,24.03749644,1.079412056,0.026982581,6,1.586771575973787,1.9248547671041962,2.5972560903183357,GAFF2_mod
ec0f3a20-e889-4144-9e92-c1745fae217b,entry_CORE42_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2occ([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2occ([*])c12,entry_CORE42_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,190.242,192.56,-1621616.309,-8.26945944,2.345261711,1.645204995,-0.466907508,0.175819289,20.97613069,23.0138258,23.76524364,16.14932265,0.639290071,0.831565657,1.650304269,35,10,988/988/988/988/988/988/988/988/988/988,988,0,6688.539999999989/6688.539999999989/6688.539999999989/6688.539999999989/6688.539999999989/6688.539999999989/6688.539999999989/6688.539999999989/6688.539999999989/6688.539999999989,6688.54,6688.54,1,entry_CORE42_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.150396476,18.84206497,3.51e-12,3406.252557,3143.929604,2.96e-10,2.73e-10,3392061163.0,3674304713.0,0.000544787,0.000181596,21.2314548,1.179988838,0.053775852,6,1.5529181050494871,1.7191900764558252,2.5915434789904896,GAFF2_mod
417a5e73-7d2c-48cf-a2ad-770c459dac3c,entry_CORE133_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE133_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.306,231.872,-1959995.456,-8.424461622,0.558849933,-1.419241494,2.716030506,-4.434742919,30.48344573,41.71348442,22.36587374,27.37097902,-5.48553571,-4.753118213,-1.069572388,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001,7149.25,7149.25,1,entry_CORE133_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.160574823,21.35414728,2.81e-13,3220.121668,3121.49873,2.32e-10,2.25e-10,4317816087.0,4454233358.0,0.000297186,9.91e-05,19.6847536,1.346816298,0.068018813,5,1.6757765506734097,5.390548477236301,3.155043345786871,GAFF2_mod
cde77c3f-6853-4f1e-8a36-70dce2c22f88,entry_CORE3_SC1_NON_LADDER,CH3,,[*]Cc1cocc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cocc1[*],entry_CORE3_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,80.086,82.424,-707526.1304,-8.655698607,2.738786231,-0.708266179,-0.558276865,-0.075733055,8.818473611,10.59697135,9.328204854,6.530244632,0.155092167,-0.309532927,0.699739326,99,10,998/998/998/998/998/998/998/998/998/998,998,0,7958.584000000026/7958.584000000026/7958.584000000026/7958.584000000026/7958.584000000026/7958.584000000026/7958.584000000026/7958.584000000026/7958.584000000026/7958.584000000026,7958.584,7958.584,1,entry_CORE3_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.247020457,19.87557364,8.09e-13,2878.029739,2770.157451,2.64e-10,2.54e-10,3793271173.0,3940604616.0,0.000343343,0.000114448,24.92763317,1.113459053,0.019620635,1,1.6092876012317043,0.9050135545554671,2.7032656364780934,GAFF2_mod
b1a769fe-d8e1-459f-9417-727d98448517,entry_CORE159_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE159_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.241,188.056,-1653321.864,-7.838673404,1.405972308,-2.991304144,-1.100202294,0.211470116,24.09937843,32.70100993,24.02987586,15.56724951,2.578443233,-1.38070904,1.089542211,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007,7525.228,7525.228,1,entry_CORE159_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.232062646,19.28934355,3.95e-13,3068.345541,2950.775651,2.08e-10,2e-10,4826854357.0,5016148402.0,0.000314763,0.000104921,23.98950976,1.206099815,0.085471843,3,1.6842341248751298,3.19422372096813,3.042744402393894,GAFF2_mod
23683661-ac49-4a23-81b1-1137d7b7ad31,entry_CORE13_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2ccc([*])nc12,entry_CORE13_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.242,189.168,-1566390.83,-8.788719029,0.873051624,0.976962638,-0.634976829,-0.670520435,21.84669742,22.11434396,25.81143,17.61431829,0.998258377,-3.853843202,-0.659464447,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6958.023999999996/6958.023999999996/6958.023999999996/6958.023999999996/6958.023999999996/6958.023999999996/6958.023999999996/6958.023999999996/6958.023999999996/6958.023999999996,6958.024,6958.024,1,entry_CORE13_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.133507917,19.72687134,1.58e-12,3419.790443,3067.660708,3.24e-10,2.91e-10,3089356300.0,3443557677.0,0.000655794,0.000218598,21.29786412,1.078018987,0.04044403,5,1.5817418755627444,1.3443396978321378,2.5799263479087484,GAFF2_mod
5b79aa9c-2def-43ef-90e4-d06869a63d39,entry_CORE11_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2ccc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2ccc([*])nc2n1,entry_CORE11_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,185.23,181.792,-1553203.617,-9.393249655,-0.24886006,-0.040326,0.295631053,1.613576203,22.71749218,29.31062832,18.59173321,20.25011502,5.438520423,-1.489082908,1.446284616,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27,7439.27,7439.27,1,entry_CORE11_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158525662,20.60589805,7.59e-13,3060.367045,2983.891355,2.41e-10,2.35e-10,4143988508.0,4250222342.0,0.000266675,8.89e-05,21.61821239,1.18600837,0.079253587,4,1.6358386936269733,1.6409302449104246,2.8619766015672026,GAFF2_mod
373a992a-543a-4f2d-8136-d15c067435db,entry_CORE139_SC2_NON_LADDER,CH3,,[*]CCc1cnc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2c(c1)Cc1cc([*])ccc1C2,entry_CORE139_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,207.276,206.44,-1669191.176,-8.916054848,1.334742753,-0.559064364,1.028895923,1.759435008,26.45486549,35.15456826,21.37827617,22.83175204,0.905140167,-0.543254106,3.913160877,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002,7077.454,7077.454,1,entry_CORE139_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.111166488,21.92757459,5.06e-13,3199.634537,3128.505094,2.57e-10,2.52e-10,3886531381.0,3974872263.0,0.000260236,8.67e-05,23.1336372,1.090154132,0.052726598,2,1.634335197317089,2.113478490743804,2.761205669189488,GAFF2_mod
bacff534-7fc0-4f38-bd17-e713f331bd27,entry_CORE14_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2ccc([*])cc12,entry_CORE14_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.308,226.744,-1730804.536,-8.3401154,1.411357119,0.777612624,-0.374911126,-0.563352955,26.30602938,27.27807914,29.84359671,21.7964123,-0.632057258,-2.675584909,0.583418821,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6245.001999999988/6245.001999999988/6245.001999999988/6245.001999999988/6245.001999999988/6245.001999999988/6245.001999999988/6245.001999999988/6245.001999999988/6245.001999999988,6245.002,6245.002,1,entry_CORE14_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.066496469,20.10437599,4.81e-12,3873.18916,3406.827056,4.25e-10,3.74e-10,2361077264.0,2682387531.0,0.000838132,0.000279377,24.34328095,1.110774421,0.076999134,7,1.5745304488283367,1.0308279668838953,2.5899205552875633,GAFF2_mod
96aaa994-1401-48d5-99e6-deff8cf9c65a,entry_CORE165_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2oc3ncc([*])n3c2c1,entry_CORE165_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.267,214.016,-1954142.709,-8.832911329,0.626515493,-3.775396378,-2.13763667,-4.263830069,26.04947479,33.56556986,22.64871726,21.93413724,-3.87939153,3.247228772,1.687617487,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998,7529.881,7529.881,1,entry_CORE165_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.222887817,18.76832232,1.27e-12,3127.806344,2961.517416,2.42e-10,2.29e-10,4138919850.0,4370910336.0,0.000404503,0.000134834,25.69402314,1.467270884,0.052842469,5,1.6251004710539,6.083038319890213,3.108222425019608,GAFF2_mod
294bb15e-dd8c-44d8-806d-daf7f473de1d,entry_CORE104_SC1_NON_LADDER,CH3,,[*]Cc1ccc2nc3ncc([*])nn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2nc3ncc([*])nn3c2n1,entry_CORE104_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.174,156.928,-1631075.298,-8.675315004,-0.63380389,-0.193838029,0.187516402,1.773890277,21.87034833,32.60611214,11.1474351,21.85749776,-0.001016788,4.088889854,1.088747634,52,10,996/996/996/996/996/996/996/996/996/996,996,0,9555.118000000015/9555.118000000015/9555.118000000015/9555.118000000015/9555.118000000015/9555.118000000015/9555.118000000015/9555.118000000015/9555.118000000015/9555.118000000015,9555.118,9555.118,1,entry_CORE104_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.327679805,18.75240889,8.6e-13,2498.167599,2488.485721,2.55e-10,2.54e-10,3927150743.0,3942415961.0,0.000104491,3.48e-05,15.21157912,1.132666939,0.048788038,1,1.7317512011130016,1.7942748667193573,3.1316291615563236,GAFF2_mod
7b9de3b8-eac0-40fa-ac7d-702aac9425d3,entry_CORE87_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2cc3[nH]cc([*])[nH]c3cc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2cc3[nH]cc([*])[nH]c3cc2o1,entry_CORE87_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,270.332,258.728,-2316038.354,-6.624872201,1.88970093,1.325496283,-0.421702285,-1.815243939,30.36955925,29.64482428,29.14706961,32.31678385,-1.338542572,7.842389566,-1.448433874,26,10,996/996/996/996/996/996/996/996/996/996,996,0,7058.701999999991/7058.701999999991/7058.701999999991/7058.701999999991/7058.701999999991/7058.701999999991/7058.701999999991/7058.701999999991/7058.701999999991/7058.701999999991,7058.702,7058.702,1,entry_CORE87_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.203377542,21.8380939,1.21e-12,3236.053712,3020.62452,2.88e-10,2.69e-10,3470786322.0,3718288774.0,0.000498485,0.000166162,26.35753781,1.251625768,0.037268223,6,1.5976558740260995,2.2868939134768085,2.8041300598100998,GAFF2_mod
9dd3e12a-4f8d-4fc2-9853-54a60247fa2a,entry_CORE128_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE128_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.307,226.576,-1817611.877,-7.521755392,1.340706872,0.061205958,-1.543273136,1.289755821,28.98608808,33.56999819,26.75751221,26.63075383,7.922673967,0.575926496,-3.044151222,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28,6759.28,6759.28,1,entry_CORE128_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.157828297,18.89382627,9.91e-13,3404.522251,3235.29486,2.58e-10,2.45e-10,3880925444.0,4083041808.0,0.000409406,0.000136469,20.6436594,1.22041501,0.074126527,5,1.6788969940429306,2.0121899063948603,3.039110126606388,GAFF2_mod
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edb2b827-93a2-482c-8e7a-e45b3e716325,entry_CORE135_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2cn3ccc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2cn3ccc([*])cc3c2n1,entry_CORE135_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,203.136,-1711249.92,-7.057636875,0.745665708,1.867607441,1.373577156,-0.362195289,28.62185005,36.02811745,25.99962329,23.83780942,-1.431333501,-9.430494017,5.955262942,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017/7319.310000000017,7319.31,7319.31,1,entry_CORE135_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.193178245,18.15989473,6.45e-13,3229.445151,3103.104207,2.08e-10,1.99e-10,4817931375.0,5013863128.0,0.000322472,0.000107491,17.92107664,1.357803211,0.061378415,3,1.7653212300478611,2.3464563035644646,3.474162256257693,GAFF2_mod
bab5e88c-0381-48c8-adb7-cb12a877c2d9,entry_CORE98_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2cc3ncc([*])c3cc2c1,entry_CORE98_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.237,186.176,-1607921.85,-6.91968831,-0.485259114,8.266510854,0.130903789,-2.261273476,28.75859503,46.0469538,19.80871568,20.42011561,-1.116880956,-6.445181524,-4.77490749,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029,7799.55,7799.55,1,entry_CORE98_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210804786,20.72954037,3.67e-13,2917.497487,2908.043977,2.56e-10,2.56e-10,3901361712.0,3914049309.0,9.89e-05,3.3e-05,22.93542602,1.252061079,0.039798998,2,1.8645768479678575,8.571213171689028,3.728707900977751,GAFF2_mod
a3628dc5-75d2-40c5-8165-bf96d2d8502a,entry_CORE158_SC1_NON_LADDER,CH3,,[*]Cc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE158_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.183,155.408,-1456761.318,-7.575873534,1.853579614,-1.191564007,-1.105206399,-0.169263341,20.65626024,30.86327313,19.30240914,11.80309844,1.324035646,0.335699829,1.36359906,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048,8489.22,8489.22,1,entry_CORE158_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.300102301,22.95695975,8.51e-13,2834.086123,2763.871486,1.89e-10,1.85e-10,5282035834.0,5416155278.0,0.000239782,7.99e-05,26.15380429,1.466509698,0.052441818,1,1.7330532637345666,1.6340000140070152,3.469983312941033,GAFF2_mod
18669e2d-798a-400a-a7b9-38a1c65ad38a,entry_CORE2_SC0_NON_LADDER,CH3,,[*]c1cncc([*])n1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cncc([*])n1,entry_CORE2_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,78.074,75.176,-694335.3982,-9.695890387,0.695288986,-5.89e-06,5.06e-07,7.33e-05,8.382388542,10.78903033,9.065213407,5.292921886,-0.117811878,-0.007412172,0.020305142,124,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,9711.246000000026/9711.246000000026/9711.246000000026/9711.246000000026/9711.246000000026/9711.246000000026/9711.246000000026/9711.246000000026/9711.246000000026/9711.246000000026,9711.246,9711.246,1,entry_CORE2_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.212953369,32.72527401,1.06e-12,2509.709129,2506.83169,5.25e-10,5.25e-10,1905552457.0,1907729347.0,-7.72e-05,-2.57e-05,45.49909894,1.049870289,0.118342972,0,1.5708781434105799,7.353800470505031e-05,2.5175284304450702,GAFF2_mod
f1c80b04-c3a4-4b7c-ba26-013ea7ec638c,entry_CORE158_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE158_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,172.128,-1560034.696,-7.585567489,1.819221046,-1.291943771,1.069997932,0.156392673,22.60332008,33.5730012,20.71411802,13.52284103,-0.781299715,-1.02671338,0.036550026,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032,7908.1,7908.1,1,entry_CORE158_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.260349776,24.08022493,1.24e-12,2974.47715,2891.521591,2.09e-10,2.03e-10,4798157678.0,4934551044.0,0.000267933,8.93e-05,37.15102288,1.314937138,0.087663543,2,1.7135262091045695,1.6847768250062265,3.251109207288277,GAFF2_mod
0e544987-e2ca-4330-9e0d-bccd590ebd82,entry_CORE88_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2cc3ccc([*])cc3cc2c1,entry_CORE88_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,247.341,251.112,-1975824.032,-7.778519368,-0.109514872,1.00125555,-0.363766234,-1.783795639,34.96958389,47.47093365,25.83152047,31.60629756,-10.25785364,4.550050764,-2.256954171,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,6955.618000000015/6955.618000000015/6955.618000000015/6955.618000000015/6955.618000000015/6955.618000000015/6955.618000000015/6955.618000000015/6955.618000000015/6955.618000000015,6955.618,6955.618,1,entry_CORE88_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.106531315,24.99517377,5.72e-13,3389.859272,3126.822878,3.15e-10,2.91e-10,3188932114.0,3455945798.0,0.000552374,0.000184125,33.65688941,1.103209414,0.036292306,5,1.719215683786758,2.0776827070367996,3.05891198137837,GAFF2_mod
5d3f7392-1466-4d2a-aea4-95e344f2caa4,entry_CORE87_SC0_NON_LADDER,CH3,,[*]c1coc2cc3[nH]cc([*])[nH]c3cc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2cc3[nH]cc([*])[nH]c3cc2o1,entry_CORE87_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.17,158.664,-1696362.855,-6.056721183,1.919231935,-1.58334196,-0.157247843,0.188055235,20.52741585,29.29225741,11.74923923,20.54075091,1.774330375,-1.076684738,0.0114855,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9338.570000000032/9338.570000000032/9338.570000000032/9338.570000000032/9338.570000000032/9338.570000000032/9338.570000000032/9338.570000000032/9338.570000000032/9338.570000000032,9338.57,9338.57,1,entry_CORE87_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.324280468,25.62506952,7.11e-13,2474.132549,2423.433773,4.83e-10,4.73e-10,2072562500.0,2115798750.0,0.00032861,0.000109537,38.53345342,1.320860876,0.081614154,0,1.6581193499647027,1.602205797591464,3.0702206547273683,GAFF2_mod
d31ece9f-fbce-4edc-a8c8-71360d4f6360,entry_CORE168_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE168_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,251.333,248.256,-2063267.928,-8.428485128,0.556359522,3.198623452,0.89668706,4.190178956,32.16427885,40.95174109,22.27838856,33.2627069,5.598723657,-5.622949437,-2.859224678,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,7067.393999999999/7067.393999999999/7067.393999999999/7067.393999999999/7067.393999999999/7067.393999999999/7067.393999999999/7067.393999999999/7067.393999999999/7067.393999999999,7067.394,7067.394,1,entry_CORE168_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.142753832,25.8289406,1.41e-12,3320.271692,3179.385408,2.69e-10,2.58e-10,3711223165.0,3875603740.0,0.00037995,0.00012665,49.05740661,1.378590542,0.072952765,6,1.659414058766392,5.347227258548218,3.1322455604315502,GAFF2_mod
642be237-cf77-4443-9f27-039870bf4468,entry_CORE138_SC1_NON_LADDER,CH3,,[*]CC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,entry_CORE138_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,202.213,181.952,-1802758.276,-6.664680115,2.432825051,-0.220482668,-0.365945802,-1.657186791,21.06841923,25.21839446,24.0055649,13.98129834,0.760678133,-0.621857288,-0.444745731,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8118.590000000006/8118.590000000006/8118.590000000006/8118.590000000006/8118.590000000006/8118.590000000006/8118.590000000006/8118.590000000006/8118.590000000006/8118.590000000006,8118.59,8118.59,1,entry_CORE138_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.30134267,23.23594067,8.19e-13,2738.88064,2696.551811,1.83e-10,1.8e-10,5478540006.0,5564517435.0,0.000183045,6.1e-05,33.64316584,1.452980661,0.05010086,1,1.599819696853153,1.711372839902135,3.0124037234393146,GAFF2_mod
7c5ce042-a370-42f5-acc3-cd3251b07cc4,entry_CORE101_SC2_NON_LADDER,CH3,,[*]CCc1ccc2nc3occ([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2nc3occ([*])c3nc2c1,entry_CORE101_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.209,178.264,-1702320.147,-8.720145712,-0.202283151,0.002740281,-0.678656009,0.705784511,24.68241887,38.27447399,17.27625751,18.4965251,3.180499552,2.849323351,-3.675709997,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035,8467.057,8467.057,1,entry_CORE101_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.227721449,21.9833573,1.17e-12,2642.322545,2634.361472,3.15e-10,3.14e-10,3177120275.0,3186772312.0,0.000100681,3.36e-05,35.67464285,1.08121652,0.046702647,2,1.7072586087420367,0.9791390420462643,2.9959484771237945,GAFF2_mod
65616070-b116-4bb8-aa00-4abb88523f03,entry_CORE11_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ccc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ccc([*])nc2n1,entry_CORE11_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,165.352,-1449930.812,-9.39578106,-0.251724139,0.059013734,-0.344535474,1.565277879,20.89063371,29.18465417,14.72446903,18.76277795,-3.361976851,-1.062242623,-1.6827108,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045,7734.205,7734.205,1,entry_CORE11_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.18082292,18.43232672,6.92e-13,3010.372166,2859.513051,2.45e-10,2.32e-10,4088355066.0,4303968814.0,0.0003808,0.000126933,10.45042645,1.186185583,0.05799385,3,1.6471273615105873,1.603833579936449,2.899214128036829,GAFF2_mod
b80cc834-ba70-449b-aeda-cda6c4cbdd6d,entry_CORE153_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE153_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,207.276,206.28,-1669210.482,-7.776448882,1.063831834,0.087483404,-1.153550336,1.058638139,28.07585687,37.03281739,25.3566922,21.83806103,5.613234656,5.961266571,-3.278380331,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002,7077.454,7077.454,1,entry_CORE153_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.152377211,18.34683155,9.53e-13,3432.792212,3214.268664,3.65e-10,3.42e-10,2744686359.0,2931203118.0,0.000553154,0.000184385,17.33157084,1.211499915,0.028646281,3,1.7171010155664734,1.568134698616966,3.1599358126594144,GAFF2_mod
29f21311-9123-469c-a0b8-a13f2b21b82a,entry_CORE114_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2cc3ncc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2cc3ncc([*])cn3c2c1,entry_CORE114_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.291,219.784,-1814537.767,-7.405938739,0.362623319,-1.693194073,-1.448261442,-2.070940515,29.79643493,38.30101183,27.31160003,23.77669291,-6.824859466,-1.742406556,6.247922629,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011,7143.382,7143.382,1,entry_CORE114_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.171641371,18.9740807,7.1e-13,3146.32334,3032.618555,2.38e-10,2.3e-10,4197679079.0,4354893991.0,0.000324984,0.000108328,17.54787656,1.121694855,0.08116607,4,1.722860592910495,3.0419010486691893,3.089943477603902,GAFF2_mod
569a11d5-e43e-41d5-b431-a2730149dd6e,entry_CORE166_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2[nH]c3occ([*])c3c12,entry_CORE166_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.252,204.808,-1863933.104,-7.708737869,2.662424943,-0.376142062,0.129672398,-0.150416489,23.5205845,24.03733,19.27001124,27.25441226,2.503134632,-1.717484963,3.65092775,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003,7348.638,7348.638,1,entry_CORE166_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.269539011,17.4046132,9.62e-13,3405.979672,3255.814798,2.06e-10,1.97e-10,4852176225.0,5074329168.0,0.000359156,0.000119719,12.7733608,1.258137954,0.052265181,5,1.617070791603208,0.425350328284544,2.873055899056226,GAFF2_mod
6d540771-f138-46bd-a363-00f09a8b4d42,entry_CORE131_SC3_NON_LADDER,CH3,,[*]CCCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1coc2[nH]c3occ([*])c3c12,entry_CORE131_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.198,171.368,-1657388.491,-7.707141167,2.737369546,-0.376386072,-0.214981286,0.160356067,19.99096184,21.71995131,20.59789867,17.65503553,-4.011258521,1.911963071,2.888203039,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018,8079.584,8079.584,1,entry_CORE131_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.34550065,14.51173253,5.6e-13,3158.593062,2938.29331,1.99e-10,1.85e-10,5023670005.0,5399587351.0,0.000443436,0.000147812,7.464970528,1.215487877,0.049631191,3,1.6448590733615334,0.46216609216764426,2.921049248219762,GAFF2_mod
fbf4091d-682d-4edd-9459-c13445ba204c,entry_CORE24_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ncc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ncc([*])nc2n1,entry_CORE24_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.191,161.08,-1492044.739,-9.390659939,-0.639627651,-0.803309192,0.293522118,-0.276593922,20.259546,28.94505265,15.55626183,16.27732351,-1.347201742,-2.887866492,-2.491018971,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8123.046999999997/8123.046999999997/8123.046999999997/8123.046999999997/8123.046999999997/8123.046999999997/8123.046999999997/8123.046999999997/8123.046999999997/8123.046999999997,8123.047,8123.047,1,entry_CORE24_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.213417722,21.68862944,1.21e-12,3029.489232,2874.424778,2.36e-10,2.24e-10,4233879566.0,4462273964.0,0.00038448,0.00012816,23.5905209,1.092096252,0.040375261,3,1.6396682339612094,0.8988687831904281,2.7806081694614715,GAFF2_mod
298ce8b6-4744-4048-8aa7-de8bfe52d5c4,entry_CORE160_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE160_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.318,239.32,-1973019.789,-7.063130141,0.443542407,-4.93039244,-3.368243583,2.185968754,32.50419264,38.53478327,27.91453372,31.06326093,5.878783846,-10.2642568,-0.929553524,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998,6730.974,6730.974,1,entry_CORE160_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.16764353,19.48969945,1.44e-12,3475.004912,3247.00336,2.72e-10,2.54e-10,3713534136.0,3963844921.0,0.000486431,0.000162144,22.19511676,1.462733689,0.061476256,6,1.7321700589458633,6.358639307296346,3.4631468021085157,GAFF2_mod
c2a3fd81-449c-4dfb-bf17-4daf951101ca,entry_CORE1_SC1_NON_LADDER,CH3,,[*]Cc1cncc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cncc([*])c1,entry_CORE1_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,91.113,95.864,-755503.8782,-9.407190151,1.389644659,-1.210425602,2.046474479,0.489199769,11.14280215,14.19411829,11.81332517,7.420962982,-0.010133951,-0.183821774,1.036187257,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,7592.449000000021/7592.449000000021/7592.449000000021/7592.449000000021/7592.449000000021/7592.449000000021/7592.449000000021/7592.449000000021/7592.449000000021/7592.449000000021,7592.449,7592.449,1,entry_CORE1_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.133321871,19.47752254,5.82e-13,3021.286764,2948.308123,2.47e-10,2.41e-10,4048131956.0,4148158084.0,0.000260944,8.7e-05,16.86512944,1.323460234,0.021126316,1,1.6163998295813768,2.4274481137946156,2.936208643070704,GAFF2_mod
79259642-bf20-4713-a8aa-66976805e2b9,entry_CORE100_SC0_NON_LADDER,CH3,,[*]c1coc2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2cc3ncc([*])c3cc2c1,entry_CORE100_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.167,149.64,-1453478.469,-7.546132732,-0.951564061,5.855241548,-3.284947163,0.274629223,23.51662763,39.08226079,20.28080834,11.18681375,-3.087105304,2.617757049,0.632643286,55,10,998/998/998/998/998/998/998/998/998/998,998,0,9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076,9224.255,9224.255,1,entry_CORE100_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.254719258,17.95979533,2.68e-13,2434.751816,2423.757711,3.3e-10,3.28e-10,3031960327.0,3045707927.0,0.000122937,4.1e-05,24.98783325,1.108363613,0.05651619,0,1.8460519343436403,6.719386330555252,3.5162713572938964,GAFF2_mod
cf811d09-2b49-4015-a821-b0670ac85239,entry_CORE164_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE164_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,209.84,-1714339.286,-7.522997633,1.338418073,0.062826315,-1.40590997,-1.384587733,27.32532184,34.40714845,26.02270265,21.54611442,-1.196670398,-6.564134988,2.859357511,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002,6969.31,6969.31,1,entry_CORE164_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.181675319,18.74153285,5.66e-13,3212.752241,3090.335048,2.12e-10,2.04e-10,4706868280.0,4893276271.0,0.000319211,0.000106404,18.47920149,1.208791438,0.073626355,4,1.7019900696050814,1.9742373666750306,3.10556163503431,GAFF2_mod
ab5ba242-8ad5-4d03-b0c0-d3eb50e675cf,entry_CORE145_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2c1Cc1cc([*])cnc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2c1Cc1cc([*])cnc1C2,entry_CORE145_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.318,238.856,-1973158.707,-8.288937816,1.26952261,1.936083976,1.917584927,-0.488185355,28.0508691,31.42007448,29.86129216,22.87124065,-0.55698067,-4.869441393,3.995136733,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998,6730.974,6730.974,1,entry_CORE145_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136375635,20.97396706,7.25e-13,3200.550078,3050.059402,2.63e-10,2.51e-10,3803213912.0,3990837906.0,0.000386747,0.000128916,22.16435093,1.150930531,0.059614491,5,1.5868320610725317,2.7683710111215296,2.6689665210476994,GAFF2_mod
c2f75205-3637-466d-b914-243d7f92b3f8,entry_CORE108_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2cn3ccc([*])nc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2cn3ccc([*])nc3c2c1,entry_CORE108_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.345,252.808,-2021058.932,-7.052836597,0.593255261,-2.407193384,0.978483809,-1.890265025,33.47340935,33.59915694,42.35702905,24.46404207,-7.25866383,5.725097635,-0.529627241,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385,6789.385,6789.385,1,entry_CORE108_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.128501758,19.47965588,1.3e-12,3675.959266,3286.849923,3.35e-10,2.99e-10,2988073087.0,3341764467.0,0.000699194,0.000233065,16.59401357,1.265396315,0.044721124,6,1.6863065587697224,3.2132712952981066,3.109026125149783,GAFF2_mod
c8b2e1dd-e76f-4019-a7d1-4af33b8096f5,entry_CORE84_SC3_NON_LADDER,CH3,,[*]CCCC1COC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1COC2CCC([*])N12,entry_CORE84_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,153.225,163.272,-1269213.723,-9.038333643,2.839145351,-0.948472727,0.910631903,-0.003442169,16.81602303,20.01436242,16.06339234,14.37031433,0.133067369,0.570174537,-0.094854243,38,10,996/996/996/996/996/996/996/996/996/996,996,0,5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963,5852.62,5852.62,1,entry_CORE84_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.09184179,16.88464095,6.79e-13,3653.540144,3492.077653,2.28e-10,2.18e-10,4379728169.0,4582141499.0,0.000366295,0.000122098,11.83197323,1.22253034,0.054950484,3,1.5164591008799255,1.3148622837208628,2.522178544641552,GAFF2_mod
a9052112-bbe9-497c-bae6-46092d43837c,entry_CORE129_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2oc3ncc([*])n3c2c1,entry_CORE129_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,255.321,247.944,-2160687.654,-8.845668571,0.616801233,3.965690638,-3.420192432,-2.679161006,28.73957841,26.22690864,35.75872255,24.23310403,-3.516984568,-1.166036089,-4.053770618,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991,7179.058,7179.058,1,entry_CORE129_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.171309377,18.81019495,8e-13,3602.652591,3299.684419,2.95e-10,2.71e-10,3392677910.0,3702280620.0,0.000590213,0.000196738,17.78678349,1.402818225,0.04317335,7,1.57954627370625,5.882373857916705,2.8977846557793,GAFF2_mod
a928454a-7705-432b-aa26-d353d0323314,entry_CORE0_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cccc([*])c1,entry_CORE0_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.26,184.08,-1229742.452,-9.008258764,1.928335673,0.187680724,-0.123354636,-0.014153412,20.86053148,22.75582641,19.88918867,19.93657935,-2.485101865,0.663861153,0.813996466,35,10,988/988/988/988/988/988/988/988/988/988,988,0,5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975,5639.17,5639.17,1,entry_CORE0_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.971822069,20.4299111,1.04e-11,4110.479776,3658.742814,3.95e-10,3.51e-10,2532794567.0,2845388230.0,0.000760469,0.00025349,26.98990815,1.052982604,0.031473846,6,1.5511066614436675,0.2250349738487296,2.4589144791749202,GAFF2_mod
557b75b1-f918-47f8-b8be-40229b99d1b6,entry_CORE26_SC2_NON_LADDER,CH3,,[*]CCc1ccc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2ccc([*])cc2c1,entry_CORE26_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.212,160.672,-1220271.477,-8.170593421,0.893403633,-0.409852903,0.022208217,0.041386594,21.39156895,30.30957958,18.95782803,14.90729923,-1.905564436,-0.602334637,3.715724443,45,10,998/998/998/998/998/998/998/998/998/998,998,0,6969.610000000028/6969.610000000028/6969.610000000028/6969.610000000028/6969.610000000028/6969.610000000028/6969.610000000028/6969.610000000028/6969.610000000028/6969.610000000028,6969.61,6969.61,1,entry_CORE26_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.08544932,21.30322213,6.92e-13,3126.370736,3022.016212,3.21e-10,3.1e-10,3115715627.0,3223225130.0,0.000347812,0.000115937,26.66725555,1.041744158,0.053971286,2,1.6844215570910583,0.41253540110245973,2.8790201399930657,GAFF2_mod
c2c9aa6f-f6cf-4adb-90e8-139f26860a9a,entry_CORE29_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2ccc([*])cn12,entry_CORE29_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.312,225.568,-1720768.029,-7.923924579,1.058145592,-0.454962279,-0.082598053,3.231455987,25.87899077,24.57475945,27.55117035,25.51104249,4.294083318,-0.184098174,0.970583301,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982,6245.118,6245.118,1,entry_CORE29_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.093608361,19.70126984,1.19e-12,3815.770974,3474.677035,2.86e-10,2.6e-10,3503556961.0,3844321021.0,0.000594237,0.000198079,26.13087554,1.185624988,0.032539513,7,1.5806859517960705,3.264371441731227,2.6841930662054496,GAFF2_mod
c1fd5d0b-9c04-4e29-96aa-9de72b3084dc,entry_CORE96_SC0_NON_LADDER,CH3,,[*]c1ccc2cn3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2cn3ncc([*])c3cc2c1,entry_CORE96_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.183,153.016,-1401389.94,-7.388306933,0.009166617,2.10817086,-0.405524063,0.929555872,22.64127357,33.76215256,13.40194068,20.75972746,-6.491361254,-0.557293888,2.1077422,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058,8671.586,8671.586,1,entry_CORE96_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.193336571,19.02729492,9.05e-14,2725.597322,2702.336108,3.51e-10,3.48e-10,2848416746.0,2872921535.0,0.000180249,6.01e-05,9.376192836,1.265148617,0.019053764,0,1.7566522544891852,2.3394247711338885,3.350975760201937,GAFF2_mod
8991184d-bf96-4acf-949f-413d30e03832,entry_CORE7_SC5_NON_LADDER,CH3,,[*]CCCCCC1CNCC([*])N1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1CNCC([*])N1,entry_CORE7_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.257,176.184,-1220198.607,-8.462815056,2.908633061,-0.620262619,-1.518850011,-0.541007163,18.51147573,22.48486887,16.0521717,16.99738663,-0.450535366,-0.02434997,0.32435481,34,10,994/994/994/994/994/994/994/994/994/994,994,0,5274.807999999953/5274.807999999953/5274.807999999953/5274.807999999953/5274.807999999953/5274.807999999953/5274.807999999953/5274.807999999953/5274.807999999953/5274.807999999953,5274.808,5274.808,1,entry_CORE7_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.034127224,20.49138761,1.68e-12,4800.058943,4179.856275,3.17e-10,2.76e-10,3157206841.0,3624558092.0,0.000821951,0.000273984,31.05238637,2.511329984,0.046073855,5,1.5385419865735,1.7275184001511381,3.878441428449532,GAFF2_mod
aa59440a-7531-4d27-ab47-587c5ad229fd,entry_CORE170_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2c(c1)Cc1cc([*])ccc1C2,entry_CORE170_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,262.396,277.552,-2040150.527,-8.684916122,1.692783524,0.436553413,-0.079651946,-0.286731511,34.05416567,42.35767649,34.16997594,25.63484458,-2.532113715,3.990077433,-0.255299623,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,6327.573999999996/6327.573999999996/6327.573999999996/6327.573999999996/6327.573999999996/6327.573999999996/6327.573999999996/6327.573999999996/6327.573999999996/6327.573999999996,6327.574,6327.574,1,entry_CORE170_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.050898575,20.98426246,2.13e-12,3460.774052,3339.091682,2.78e-10,2.68e-10,3600144759.0,3731252402.0,0.000343722,0.000114574,29.46980114,1.040374031,0.043742406,6,1.604205086107465,0.5283353805149515,2.6138479892930597,GAFF2_mod
3e784a47-8e72-4785-86db-99b1568396f5,entry_CORE47_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2ccc([*])n12,entry_CORE47_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.274,198.784,-1517317.583,-6.991439946,2.67174339,-0.041436465,-2.410069411,-1.051373128,23.02233524,24.14620863,24.61741785,20.30337924,-1.188574925,2.355623984,1.466472479,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6243.111999999977/6243.111999999977/6243.111999999977/6243.111999999977/6243.111999999977/6243.111999999977/6243.111999999977/6243.111999999977/6243.111999999977/6243.111999999977,6243.112,6243.112,1,entry_CORE47_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.120032408,16.76442506,1.3e-12,3832.345303,3473.735701,2.97e-10,2.68e-10,3410470747.0,3752326320.0,0.000627091,0.00020903,16.0951116,1.282141063,0.030228409,6,1.6073413444976203,2.6297408619006717,2.865687260731418,GAFF2_mod
7b90522e-8b56-4c9b-823e-65ad636819b8,entry_CORE105_SC1_NON_LADDER,CH3,,[*]Cc1cnc2nc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2nc3ccc([*])cn3c2c1,entry_CORE105_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.198,165.008,-1546883.634,-8.076160005,0.239115066,0.94749739,-4.021390892,3.948913126,23.18618333,35.23750966,17.25672619,17.06431415,0.46414755,2.832355326,-5.007068334,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035,8546.376,8546.376,1,entry_CORE105_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.245703833,19.45808808,6.3e-13,2704.736812,2661.476273,2.71e-10,2.67e-10,3692671451.0,3752057452.0,0.000218581,7.29e-05,20.69985459,1.47701268,0.05023388,1,1.7371042576530034,5.715177240209831,3.494543881956192,GAFF2_mod
59b6e2d4-a68a-466d-a9c9-ce6352f04f93,entry_CORE101_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2nc3occ([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2nc3occ([*])c3nc2c1,entry_CORE101_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,266.344,262.128,-2218689.512,-8.739979615,-0.22969774,-0.375244453,-0.50645475,-0.591795312,32.9613738,34.68470857,39.03139053,25.16802229,-9.456168378,3.798984282,0.617868085,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965,6955.014,6955.014,1,entry_CORE101_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136791807,22.01983115,9.16e-13,3296.412278,3049.593837,2.96e-10,2.74e-10,3376009691.0,3649188511.0,0.000525944,0.000175315,24.3891148,1.063671727,0.026934781,7,1.627975837691691,0.8645961511653918,2.7139770551079634,GAFF2_mod
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5892b04f-f03c-4c99-8c1a-2c08fcd28310,entry_CORE118_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE118_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.264,205.864,-1766571.709,-7.529676805,1.880005515,0.045163178,-0.786467138,0.795330568,26.45058897,37.99406628,21.97275861,19.38494201,3.128780186,2.871006237,-2.677525449,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001,7213.046,7213.046,1,entry_CORE118_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.211258217,24.86208203,7.15e-13,3221.307945,3046.196925,2.74e-10,2.59e-10,3649206914.0,3858117856.0,0.000438894,0.000146298,40.00031023,1.236612845,0.060812669,4,1.6907626644501188,1.1194288651791027,3.0952912324984654,GAFF2_mod
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1e37624a-b907-4033-9029-58e8ae9eba4c,entry_CORE146_SC1_NON_LADDER,CH3,,[*]Cc1ccc2c(c1)Cc1c([*])cnn1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2c(c1)Cc1c([*])cnn1C2,entry_CORE146_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,175.496,-1507886.275,-8.851459523,1.592707565,2.835347722,0.598540909,-1.348096738,22.12019774,29.79843321,19.79975797,16.76240205,-0.305393097,-0.519270632,-3.929770187,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002,7501.336,7501.336,1,entry_CORE146_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.188835958,19.56438232,1.41e-13,2915.801125,2848.154033,1.92e-10,1.88e-10,5207762832.0,5331463876.0,0.000226682,7.56e-05,13.63794144,1.118888196,0.058527027,1,1.6483997895533784,3.1960620675142364,2.836110062199622,GAFF2_mod
920a279f-6002-46e5-bcd3-0a27096f4402,entry_CORE40_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2ncc([*])nc12,entry_CORE40_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.23,184.92,-1608517.988,-9.090537486,0.313655057,-0.943481785,0.001470491,-0.839170378,21.19035277,22.472876,18.38041203,22.71777028,-0.787692247,1.144164581,5.019349644,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7182.809999999992/7182.809999999992/7182.809999999992/7182.809999999992/7182.809999999992/7182.809999999992/7182.809999999992/7182.809999999992/7182.809999999992/7182.809999999992,7182.81,7182.81,1,entry_CORE40_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.163913258,22.0126528,1.72e-12,3218.773133,3043.000928,2.93e-10,2.77e-10,3419779294.0,3617213642.0,0.000446446,0.000148815,21.50920897,1.124472904,0.059318811,5,1.575166512403476,1.262682447919203,2.6056224457973296,GAFF2_mod
ebd451aa-ea6a-4289-82a8-a0961e4d6d30,entry_CORE33_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2ncc([*])cc12,entry_CORE33_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,200.285,208.944,-1617530.68,-8.162623835,1.20692044,0.381083918,-1.631815191,-0.052672512,24.58040321,26.79730588,29.27794381,17.66595995,0.349297132,1.796016179,0.631152438,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986,6439.19,6439.19,1,entry_CORE33_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.107117645,19.60011066,8.48e-13,3483.959397,3284.662357,2.46e-10,2.32e-10,4067862265.0,4314566259.0,0.000425208,0.000141736,19.28337332,1.25559375,0.027793017,6,1.6013910968315632,1.676550077885235,2.820047195011397,GAFF2_mod
1bb9c019-775b-4508-895b-121415cc0d34,entry_CORE162_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE162_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.307,225.48,-1817699.159,-7.297541963,2.004737555,-2.98506617,0.537841692,1.89374082,28.75674402,34.28422727,26.28946942,25.69653537,-7.246140981,-0.676999816,-3.276555312,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28,6759.28,6759.28,1,entry_CORE162_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.180842849,17.4634631,7.99e-13,3700.276524,3441.452168,2.28e-10,2.12e-10,4400057236.0,4727132506.0,0.000479028,0.000159676,22.06232913,1.447521717,0.036972409,5,1.6892120860392832,3.575772366673551,3.300959188621187,GAFF2_mod
71e8ae66-f5f8-47a9-892a-4fcda2392f77,entry_CORE114_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2cc3ncc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2cc3ncc([*])cn3c2c1,entry_CORE114_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.345,253.12,-2021085.173,-7.397450959,0.359772924,-1.839657638,1.883749442,-1.531301125,32.76239059,33.36857762,38.57377606,26.3448181,5.100350999,8.195193031,3.61309313,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385,6789.385,6789.385,1,entry_CORE114_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.132667494,18.71309318,1.07e-12,3373.332305,3095.493776,3.12e-10,2.87e-10,3204692350.0,3491956259.0,0.000571608,0.000190536,13.45491368,1.178728634,0.055581711,6,1.6708439037033558,3.0459375109665854,2.970447984542669,GAFF2_mod
161df23e-fc94-4f1c-af8d-497f6c8ea4a7,entry_CORE15_SC1_NON_LADDER,CH3,,[*]Cc1cn2cc([*])nc2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cn2cc([*])nc2[nH]1,entry_CORE15_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,119.127,110.672,-1043127.836,-7.826537591,2.541729948,3.743565576,-1.797470862,0.271877843,13.25789093,18.06249845,12.86457987,8.846594457,-0.321284664,-0.457029449,-1.156730503,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,8488.087/8488.087/8488.087/8488.087/8488.087/8488.087/8488.087/8488.087/8488.087/8488.087,8488.087,8488.087,1,entry_CORE15_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.365791015,19.73920052,7.72e-13,3745.044317,3711.507543,1.77e-10,1.75e-10,5648984746.0,5704843418.0,0.000150554,5.02e-05,19.78192496,1.603025894,0.044720575,1,1.6928203963938362,4.16162255413265,3.468666788446985,GAFF2_mod
210c9278-e6e5-4428-a204-7f61ad97a8d4,entry_CORE19_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2ccc([*])nc12,entry_CORE19_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.204,159.152,-1307697.167,-8.218175883,1.22122969,-1.8421124,-2.227253,-2.287219053,19.39587514,23.41161538,18.32183757,16.45417248,-1.874945089,-0.723956138,4.026397028,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001,7149.25,7149.25,1,entry_CORE19_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185343993,20.11755701,7.34e-13,3261.799308,3191.94635,1.93e-10,1.89e-10,5183480363.0,5296911449.0,0.000230606,7.69e-05,27.57603111,1.449480361,0.049679301,3,1.6541579738043286,3.6858384414742025,3.1857189633004417,GAFF2_mod
202a0077-2432-4677-b9c7-679f9ef13682,entry_CORE28_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2ncc([*])nn12,entry_CORE28_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.234,184.216,-1598412.665,-8.623999337,-0.201851848,-2.458288084,-0.597115973,2.548237511,21.6275744,22.13147071,18.82957641,23.92167608,2.905651441,-0.127016207,4.823655762,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7182.9619999999795/7182.9619999999795/7182.9619999999795/7182.9619999999795/7182.9619999999795/7182.9619999999795/7182.9619999999795/7182.9619999999795/7182.9619999999795/7182.9619999999795,7182.962,7182.962,1,entry_CORE28_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.187671138,19.7646738,1.08e-12,3356.921739,3087.271823,2.25e-10,2.07e-10,4450362790.0,4838938388.0,0.000489645,0.000163215,29.18097965,1.329555965,0.054867376,5,1.604604833637614,3.590716112646,2.9043126371331947,GAFF2_mod
fdf61615-0502-4797-8d6d-a9f5deec5515,entry_CORE163_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE163_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.264,206.104,-1766570.395,-7.90518856,1.323012112,1.65850045,-0.911161063,-1.133870796,26.22454958,35.50269467,22.53444699,20.63650707,2.010088101,-4.982845951,1.977793197,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011,7213.046,7213.046,1,entry_CORE163_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.176958471,19.67820539,1.21e-12,3196.235114,3051.106694,2.36e-10,2.25e-10,4246465893.0,4448296060.0,0.000365828,0.000121943,23.34030858,1.121069988,0.058750032,4,1.6585793768003119,2.206014779506059,2.871955537147311,GAFF2_mod
8b7fe59a-0dde-4e6c-8b26-810699018359,entry_CORE2_SC3_NON_LADDER,CH3,,[*]CCCc1cncc([*])n1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cncc([*])n1,entry_CORE2_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,120.155,125.16,-1004175.195,-9.535068683,0.756249781,-0.505962106,-0.16806405,0.295713936,14.0357924,16.97563396,11.24694554,13.88479769,1.905691277,0.33286168,-0.306441516,58,10,994/994/994/994/994/994/994/994/994/994,994,0,6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989,6999.06,6999.06,1,entry_CORE2_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.121996528,18.49386257,1.41e-12,3463.023023,3234.909186,2.77e-10,2.59e-10,3610076533.0,3864584211.0,0.000485703,0.000161901,16.07055818,1.061908573,0.023301508,3,1.5753551678987812,0.6096637676252131,2.543652478025397,GAFF2_mod
82ff76a3-a5f8-485d-8acc-b092564e59a6,entry_CORE1_SC0_NON_LADDER,CH3,,[*]c1cncc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cncc([*])c1,entry_CORE1_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,77.086,79.168,-652221.1614,-9.740171612,1.371078657,-0.252043831,2.171819565,-0.073987486,9.209246845,11.17805669,10.62245464,5.827229206,0.061931947,-0.079157709,-0.172480798,110,10,998/998/998/998/998/998/998/998/998/998,998,0,8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046,8509.53,8509.53,1,entry_CORE1_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.188114873,24.59763696,3.87e-13,2616.894351,2596.389918,2.87e-10,2.85e-10,3480485275.0,3507971875.0,0.000152643,5.09e-05,21.97774221,1.091338036,0.049919612,0,1.6350163237651958,2.1876472439007495,2.764616414978655,GAFF2_mod
94ec4fa7-2607-42be-8684-18814d08b187,entry_CORE18_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2ncc([*])cn12,entry_CORE18_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.3,222.08,-1762889.287,-8.26909655,0.58546071,4.331915465,0.956418955,3.387337794,25.71821347,25.8109384,29.61069483,21.7330072,0.518213187,2.236615697,-3.333660261,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998,6489.07,6489.07,1,entry_CORE18_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.118163326,20.18533649,1.54e-12,3795.71621,3291.951082,3.79e-10,3.29e-10,2637985325.0,3040888229.0,0.000841726,0.000280575,25.49981456,1.401403013,0.088338453,7,1.588842009621214,5.581602470980019,2.9258219445371774,GAFF2_mod
d427010f-3fcb-4689-ba77-f336e4620afc,entry_CORE4_SC3_NON_LADDER,CH3,,[*]CCCc1cn(C)cc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cn(C)cc1[*],entry_CORE4_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,121.183,135.92,-965184.38,-8.034671445,2.888641679,-1.585765859,1.346718245,0.210457995,15.18430648,17.78015496,14.60431183,13.16845266,-1.776184727,0.661738567,1.151571663,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6089.219999999977/6089.219999999977/6089.219999999977/6089.219999999977/6089.219999999977/6089.219999999977/6089.219999999977/6089.219999999977/6089.219999999977/6089.219999999977,6089.22,6089.22,1,entry_CORE4_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.075814349,18.22832145,1.2e-12,4028.550622,3556.533051,3.13e-10,2.77e-10,3190253563.0,3613498583.0,0.000727496,0.000242499,19.44570346,1.293626055,0.037333712,3,1.5955345727353711,2.0910753115670677,2.839356627793843,GAFF2_mod
9a3c4266-391e-4783-9acd-a8458a7e2da1,entry_CORE36_SC1_NON_LADDER,CH3,,[*]Cc1cnc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2ccc([*])nn12,entry_CORE36_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.138,121.2,-1143208.96,-8.310048579,0.455999065,-1.140989882,-1.837081747,0.170750532,15.36912643,20.67755554,16.50463663,8.925187127,1.5889829,-0.740849434,-0.536246998,66,10,998/998/998/998/998/998/998/998/998/998,998,0,8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014,8685.178,8685.178,1,entry_CORE36_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.284249358,20.01060961,9.44e-13,2621.581513,2549.40382,2.25e-10,2.18e-10,4495968995.0,4620196868.0,0.00026241,8.75e-05,19.88887508,1.175033492,0.032059599,1,1.6840895197224017,2.1693047273643296,3.0111910024388298,GAFF2_mod
64c0f36f-9f24-42a1-8ba8-ceeecf6e8cb2,entry_CORE36_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2ccc([*])nn12,entry_CORE36_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.3,221.944,-1762848.731,-8.308724809,0.403433138,1.288717067,1.565055174,0.328202238,25.70407658,27.3840449,30.81810714,18.9100777,1.15896492,1.671609185,-0.987212275,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998,6489.07,6489.07,1,entry_CORE36_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.106301435,19.77995842,2.45e-12,3613.636195,3342.557865,2.78e-10,2.57e-10,3604346097.0,3895199137.0,0.000525414,0.000175138,16.35589673,1.10916649,0.029281694,7,1.5807985444812462,2.0537541443584386,2.608090528234027,GAFF2_mod
1f8b88d7-80e3-47e6-8156-9ab0ccac42f8,entry_CORE38_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2ncc([*])cn12,entry_CORE38_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.258,192.616,-1514184.934,-7.571143731,0.897031811,-2.546909535,0.37729751,-2.122636555,23.27003106,24.02455361,26.8682486,18.91729096,2.621332046,2.032737543,-2.28593517,35,10,988/988/988/988/988/988/988/988/988/988,988,0,6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988,6549.1,6549.1,1,entry_CORE38_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131526047,18.57311753,9.11e-13,3505.242617,3329.460489,2.26e-10,2.15e-10,4421152652.0,4654589532.0,0.000387276,0.000129092,16.12891581,1.224255931,0.023074784,5,1.631795806054945,3.336867922940371,2.8870134836585075,GAFF2_mod
f445555c-7ba7-461d-a1c6-7d1150ddf130,entry_CORE28_SC2_NON_LADDER,CH3,,[*]CCc1cnc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2ncc([*])nn12,entry_CORE28_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,146.153,133.84,-1288592.135,-8.635206629,-0.185074237,1.059211288,-3.409878385,-0.899388244,16.58067858,21.14619751,17.14478436,11.45105388,1.852372535,1.937000481,2.789924599,58,10,994/994/994/994/994/994/994/994/994/994,994,0,8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992,8506.944,8506.944,1,entry_CORE28_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.311496586,19.2626756,5.64e-13,2779.981423,2657.503823,2.18e-10,2.08e-10,4602025485.0,4813558625.0,0.000341062,0.000113687,17.25193612,1.378108694,0.036672995,2,1.6740536929950949,3.6821323124736067,3.1805644610305155,GAFF2_mod
942e042c-f734-491e-9066-836e3e675fdc,entry_CORE131_SC1_NON_LADDER,CH3,,[*]Cc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2[nH]c3occ([*])c3c12,entry_CORE131_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.144,137.272,-1450839.796,-7.690868,2.792085644,-0.065761969,-0.013822887,-0.477092207,16.53569119,21.89364817,17.4285256,10.2848998,1.425452346,-1.097318165,-0.926618103,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046/9260.422000000046,9260.422,9260.422,1,entry_CORE131_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.426410701,16.83879396,6.08e-13,2729.699278,2582.568167,2.34e-10,2.21e-10,4277458553.0,4521247418.0,0.000403956,0.000134652,13.41071822,1.445033085,0.040030346,1,1.6707208173131844,0.48180149724954424,3.236341134403635,GAFF2_mod
7470b95b-ffc0-453d-9cc6-560a3a7bea05,entry_CORE170_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c(c1)Cc1cc([*])ccc1C2,entry_CORE170_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.315,227.384,-1730331.688,-8.687153289,1.70644021,-0.185280216,-0.058376195,0.230120445,28.85722734,36.05758273,29.04590026,21.46819901,1.669347358,-3.615941656,-0.782075095,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6639.520000000014/6639.520000000014/6639.520000000014/6639.520000000014/6639.520000000014/6639.520000000014/6639.520000000014/6639.520000000014/6639.520000000014/6639.520000000014,6639.52,6639.52,1,entry_CORE170_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.082071224,21.28811784,1.57e-12,3207.171579,3115.630192,2.52e-10,2.45e-10,3998215962.0,4113078708.0,0.000287098,9.57e-05,18.58335576,1.036397886,0.076853115,3,1.6338418739374356,0.3011510547726551,2.7058371550313915,GAFF2_mod
4ec758f9-b31d-4778-8f42-296f58b9a06a,entry_CORE108_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2cn3ccc([*])nc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2cn3ccc([*])nc3c2c1,entry_CORE108_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,269.472,-2124333.503,-7.068636108,0.574784055,-2.349293512,1.609483258,1.499156486,35.05528878,33.55039058,45.27737172,26.33810404,-6.660182594,-3.888306178,-3.598276677,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935,6639.37,6639.37,1,entry_CORE108_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.113172069,18.2069621,1.37e-12,3665.97954,3346.564538,3.57e-10,3.26e-10,2806330187.0,3073430514.0,0.000648772,0.000216257,13.41160204,1.285630794,0.03288899,7,1.6672309832715144,3.218242770958005,3.065289945580501,GAFF2_mod
6a7e2c6c-592f-4c73-b5f8-b03d0035fa2a,entry_CORE133_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE133_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.279,215.048,-1856722.835,-8.426490101,0.558077182,0.796834235,0.076954629,5.380797703,28.74334458,41.33829297,19.60689193,25.28484883,-5.947765726,0.09029357,0.596570916,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008,7398.277,7398.277,1,entry_CORE133_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.188228011,21.86383424,3.72e-13,3128.342972,3051.591364,2.03e-10,1.98e-10,4924265270.0,5048072957.0,0.000248409,8.28e-05,25.9009196,1.34321198,0.053058396,4,1.6984911906557525,5.4400230453190765,3.2280843047351957,GAFF2_mod
886e1c62-7b25-4916-ae05-97d46e598830,entry_CORE80_SC6_NON_LADDER,CH3,,[*]CCCCCCC1COC2OCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1COC2OCC([*])C12,entry_CORE80_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.29,209.968,-1631153.113,-9.328003411,2.534943259,3.300064592,0.96247961,-0.865761119,21.39007371,22.46255481,21.9374927,19.77017362,1.07488491,-1.088190101,1.233158319,29,10,994/994/994/994/994/994/994/994/994/994,994,0,5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961,5722.48,5722.48,1,entry_CORE80_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.061719056,17.28379251,1.66e-12,4088.071606,3678.711971,3.41e-10,3.07e-10,2935544636.0,3261181940.0,0.000702018,0.000234006,17.69337696,1.436173166,0.034027115,6,1.495461399142747,3.544902766820271,2.672577962325982,GAFF2_mod
4fbb8cc1-7dfc-4370-835f-fc2f65f4d1e7,entry_CORE125_SC2_NON_LADDER,CH3,,[*]CCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE125_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,175.424,-1507879.313,-7.289653995,2.024737656,-2.533455328,-2.351199577,0.051142406,23.48272023,32.64032017,20.27522931,17.53261123,0.858717805,-4.253620258,3.80716422,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002,7501.336,7501.336,1,entry_CORE125_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.275985833,17.5709231,3.72e-13,2975.108557,2915.383266,1.59e-10,1.56e-10,6278008108.0,6406572634.0,0.000200877,6.7e-05,21.34018728,1.513097034,0.059007206,2,1.7681414832340148,3.456754387506876,3.6394213387329817,GAFF2_mod
21c8f470-7bc2-447e-b1f7-2d3c1b308ef9,entry_CORE101_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2nc3occ([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2nc3occ([*])c3nc2c1,entry_CORE101_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.317,245.28,-2115414.227,-8.730948101,-0.229271545,0.311922055,-0.592640649,0.653494181,31.23091692,36.20623115,33.39049102,24.09602859,10.05983317,3.318419195,-2.139771877,28,10,988/988/988/988/988/988/988/988/988/988,988,0,7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004,7094.946,7094.946,1,entry_CORE101_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.151166267,20.59751831,1.62e-12,3205.30037,3082.406341,2.5e-10,2.41e-10,3996422287.0,4155732608.0,0.000343492,0.000114497,25.01629763,1.065039563,0.04875367,6,1.638089674841844,0.9357205522181422,2.7483773458234584,GAFF2_mod
509ba61f-31ac-4852-92bd-d68e6c8d8e7a,entry_CORE131_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2[nH]c3occ([*])c3c12,entry_CORE131_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,243.306,237.92,-2070490.4,-7.787784526,2.604049592,-0.686542886,-0.042186968,0.103116821,26.41266353,22.76698073,30.87827043,25.59273943,-1.308972721,-1.955866826,0.18109963,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992,6842.638,6842.638,1,entry_CORE131_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.209165891,17.77654465,1.06e-12,3714.785243,3152.262583,3.79e-10,3.21e-10,2643835593.0,3114615663.0,0.000925373,0.000308458,16.2213615,1.284532874,0.036893327,7,1.5764219600316132,0.6955242291677466,2.7696390700699127,GAFF2_mod
f43248d8-548d-4d92-a503-e9476879fd08,entry_CORE92_SC1_NON_LADDER,CH3,,[*]Cc1ccc2cc3[nH]cc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2cc3[nH]cc([*])cc3nc12,entry_CORE92_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,169.096,-1504616.36,-6.461090385,-0.381405935,-5.973467353,1.596200052,0.182393365,27.62385975,45.65371697,24.3198775,12.89798479,3.984420401,0.847030294,1.715387805,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004,8139.52,8139.52,1,entry_CORE92_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.212627785,21.24323862,7.97e-13,2844.105326,2829.67149,3.08e-10,3.07e-10,3246954545.0,3263537776.0,0.000133837,4.46e-05,19.08307222,1.272129139,0.025865727,1,1.9101217101584733,6.185744430782576,3.920694086618731,GAFF2_mod
9879abd0-38ea-404a-85e0-ffd6e12811b5,entry_CORE7_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1CNCC([*])N1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1CNCC([*])N1,entry_CORE7_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.311,210.192,-1426742.113,-7.99052717,2.892361223,0.108349196,0.014140595,-0.125215844,22.2102054,27.83578677,20.09650937,18.69832007,-0.480810528,0.756717269,0.236746676,28,10,988/988/988/988/988/988/988/988/988/988,988,0,5134.777999999953/5134.777999999953/5134.777999999953/5134.777999999953/5134.777999999953/5134.777999999953/5134.777999999953/5134.777999999953/5134.777999999953/5134.777999999953,5134.778,5134.778,1,entry_CORE7_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.998976863,20.35517455,2.34e-12,4491.368724,4223.132028,2.84e-10,2.67e-10,3521872945.0,3745476110.0,0.000503454,0.000167818,21.88593959,1.874589968,0.077102082,7,1.5261021748116945,0.16618818336281546,3.2035778159649837,GAFF2_mod
7bef775c-fc5e-431a-bc11-1811bf22b07a,entry_CORE30_SC2_NON_LADDER,CH3,,[*]CCc1ccc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2ccc([*])nn12,entry_CORE30_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.177,142.336,-1204320.819,-7.656627347,0.743279893,-1.312317519,0.130054737,-0.219946583,18.18047609,22.40194229,19.93120929,12.20827668,-2.577348777,0.634453591,2.519239756,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011,7527.274,7527.274,1,entry_CORE30_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.200383021,22.89609316,6.9e-13,3142.511496,2983.78198,2.99e-10,2.84e-10,3431441415.0,3604215468.0,0.000433566,0.000144522,31.18560865,1.134559974,0.058622361,2,1.6890897316688984,1.3369622300812505,2.987584095629311,GAFF2_mod
0a5fd4af-a70a-424c-890d-38b0833653a5,entry_CORE110_SC2_NON_LADDER,CH3,,[*]CCc1cnc2cc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2cc3ccc([*])cn3c2c1,entry_CORE110_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.237,186.04,-1607988.424,-7.376243903,0.443610616,-0.677002537,3.563941768,-0.731887954,26.35285951,38.17129715,25.32440975,15.56287163,-2.798690259,4.545443311,-2.353447224,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029,7799.55,7799.55,1,entry_CORE110_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.208196497,20.38730087,8.4e-13,2948.999216,2870.826416,2.47e-10,2.4e-10,4057933461.0,4168242879.0,0.000278489,9.28e-05,24.28798223,1.150931083,0.020782845,2,1.7649553963060656,3.7007665878855027,3.265998633949901,GAFF2_mod
95ac7a2e-d7aa-4769-b258-5d0766e9bad9,entry_CORE114_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2cc3ncc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2cc3ncc([*])cn3c2c1,entry_CORE114_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,236.024,-1917810.734,-7.413770144,0.352040356,-1.507903358,2.575165131,0.087340559,31.31849032,36.37583733,29.75334753,27.82628611,1.240318273,9.143411071,5.993321737,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003,6883.292,6883.292,1,entry_CORE114_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.153604058,19.02280193,1.27e-12,3363.290635,3110.658563,3.36e-10,3.1e-10,2982216622.0,3224064905.0,0.000570387,0.000190129,24.27527773,1.126548585,0.04802456,5,1.6980162182768663,2.9854440812435854,3.0098076625312706,GAFF2_mod
7de2d8d7-d17f-476d-8483-cf248c47843a,entry_CORE102_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2nc3[nH]cc([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2nc3[nH]cc([*])c3nc2c1,entry_CORE102_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.267,210.904,-1898854.609,-8.599632139,-0.186152846,1.456508535,1.2975592,0.213876164,28.69227663,42.54901718,23.71541888,19.81239384,5.273795845,-2.04932617,2.657738647,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004,7655.148,7655.148,1,entry_CORE102_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210728596,19.10546529,1.01e-12,3130.009355,3021.277181,2.08e-10,2.01e-10,4799512707.0,4972176675.0,0.000302078,0.000100693,16.41545523,1.190793284,0.044759817,4,1.7099684723732356,1.9623506321653736,3.114785460510457,GAFF2_mod
4ccaa422-1ced-478c-b9c0-ff02fffd6a99,entry_CORE11_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2ccc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2ccc([*])nc2n1,entry_CORE11_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,213.284,214.952,-1759753.972,-9.409752727,-0.252745573,1.390569081,-0.612379935,-0.943583723,25.77396363,26.72252043,32.07431796,18.5250525,4.135749547,-1.980038455,1.014987561,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989,6855.158,6855.158,1,entry_CORE11_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.109084907,21.65071914,1.26e-12,3405.960629,3229.900119,2.68e-10,2.54e-10,3731498888.0,3934620439.0,0.000417591,0.000139197,28.55247152,1.222299489,0.059480606,6,1.5913237043353075,1.7885865358249595,2.754610620979445,GAFF2_mod
be55a6dd-2cb8-4c11-843c-907ed35b0112,entry_CORE19_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]c2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]c2ccc([*])nc12,entry_CORE19_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.312,225.336,-1720790.92,-8.257141165,1.148569143,3.908003421,-0.517496529,1.28156665,26.34973413,28.37245308,31.29261795,19.38413136,-1.58068247,1.678907535,1.259607821,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982/6245.117999999982,6245.118,6245.118,1,entry_CORE19_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.085875528,20.66545026,1.09e-12,3662.174828,3438.599179,2.75e-10,2.58e-10,3638094139.0,3874362244.0,0.000471718,0.000157239,30.39939708,1.518486855,0.057441703,7,1.5885219045233079,4.1452028266982275,3.041888696150357,GAFF2_mod
e1547e4d-8514-4e3c-bfe3-0b525fa71892,entry_CORE165_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2oc3ncc([*])n3c2c1,entry_CORE165_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,255.321,247.84,-2160687.585,-8.842821911,0.60029483,-1.288168165,3.511698531,-4.585395374,29.34129469,33.10903443,28.90777143,26.00707822,-7.005409874,-1.196057314,-3.033213876,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991/7179.057999999991,7179.058,7179.058,1,entry_CORE165_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.172541968,20.69021026,2.09e-12,3304.537989,3091.454448,2.94e-10,2.75e-10,3402621334.0,3636202634.0,0.00049356,0.00016452,22.88993588,1.279030348,0.032277288,7,1.595248265040921,5.917537877347946,2.8238473751160686,GAFF2_mod
7c8c1c67-74b8-4b54-8fca-d27323c69212,entry_CORE97_SC1_NON_LADDER,CH3,,[*]Cc1ccc2nc3occ([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2nc3occ([*])c3cc2c1,entry_CORE97_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,165.512,-1556927.285,-8.264501136,0.247550497,-0.612810801,2.807747877,-0.180034503,23.26908784,36.25344067,21.48667116,12.0671517,2.223546298,-0.583937316,-0.68495169,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055,8546.188,8546.188,1,entry_CORE97_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.225732565,21.32230178,1.19e-12,2670.883864,2625.071759,3.4e-10,3.35e-10,2939270205.0,2990485351.0,0.000252242,8.41e-05,32.65892173,1.127906973,0.033965642,1,1.7250304223487243,2.8794787099214205,3.103636931028618,GAFF2_mod
6f5d7f6f-bc55-414f-812e-c3d0b6b9259e,entry_CORE157_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE157_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.318,239.192,-1973116.65,-7.523516895,1.801402351,-0.307468672,-0.191752721,1.127248721,29.60332806,33.41094437,29.59274472,25.80629508,-8.610172733,-1.437650927,-1.597842893,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998,6730.974,6730.974,1,entry_CORE157_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.161061774,23.41802615,2.1e-12,3847.660423,3431.070975,3.12e-10,2.78e-10,3210864729.0,3598133964.0,0.000708338,0.000236113,31.93723214,1.260220806,0.067505049,6,1.644492397355721,1.1840590227131766,2.964576050960767,GAFF2_mod
98efc2df-6398-4864-aa48-31aa0e48012f,entry_CORE156_SC1_NON_LADDER,CH3,,[*]Cc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE156_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.199,158.64,-1404602.351,-7.266833907,1.672560689,1.816811588,-0.894361061,-0.646155072,21.68032315,32.10784363,20.46239528,12.47073055,0.609878769,0.026192327,1.640610036,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032,7935.423,7935.423,1,entry_CORE156_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.256612539,18.40388884,8.22e-13,3016.79556,2916.420817,2.26e-10,2.18e-10,4443290834.0,4594083762.0,0.000305141,0.000101714,15.51579877,1.271081332,0.0382953,1,1.7528795777654922,2.1256063677914248,3.3436681461473303,GAFF2_mod
95e2a202-e3a1-4c34-8d6b-ccdbeaef882e,entry_CORE35_SC3_NON_LADDER,CH3,,[*]CCCc1coc2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1coc2ncc([*])cc12,entry_CORE35_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.188,155.592,-1359853.499,-8.691052681,0.944061846,2.212325049,-1.049527898,-2.155588697,18.36097589,20.83553758,14.71363206,19.53375804,-4.117668051,0.808859402,-1.667181141,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7511.906000000013/7511.906000000013/7511.906000000013/7511.906000000013/7511.906000000013/7511.906000000013/7511.906000000013/7511.906000000013/7511.906000000013/7511.906000000013,7511.906,7511.906,1,entry_CORE35_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.203021335,19.22371418,1.62e-12,3265.51447,2824.316614,3.95e-10,3.42e-10,2538216508.0,2932596275.0,0.000834817,0.000278272,22.99786757,1.246556888,0.073159454,3,1.6172685676524705,3.262277358188189,2.862114507916673,GAFF2_mod
4fcd9990-a39c-4db3-8609-27f9d60418c9,entry_CORE16_SC6_NON_LADDER,CH3,,[*]CCCCCCc1con2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1con2ccc([*])c12,entry_CORE16_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,189.258,195.848,-1569338.104,-7.642204741,2.045059004,0.340513137,-1.505747303,0.563824252,22.2354692,24.07200985,24.50059457,18.13380319,1.231008691,1.656825593,-2.953306264,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983,6464.842,6464.842,1,entry_CORE16_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.127188056,18.23558087,1.72e-12,3516.519154,3315.129003,2.63e-10,2.48e-10,3797995325.0,4028583395.0,0.000446612,0.000148871,21.01512385,1.108422965,0.041487221,6,1.5826965539513052,1.6435090276918816,2.6133513468893366,GAFF2_mod
82154b49-d3ad-4681-8666-f1542e66d30f,entry_CORE144_SC2_NON_LADDER,CH3,,[*]CCc1coc2c1Cc1nc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2c1Cc1nc([*])ccc1C2,entry_CORE144_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.237,188.632,-1663338.407,-8.318715175,1.266121235,-0.685102718,-0.831441793,0.284851584,22.86867841,29.43099804,23.96138041,15.21365679,-1.334461132,0.65355205,-2.307241671,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.076000000022/7525.076000000022/7525.076000000022/7525.076000000022/7525.076000000022/7525.076000000022/7525.076000000022/7525.076000000022/7525.076000000022/7525.076000000022,7525.076,7525.076,1,entry_CORE144_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179990599,23.91137691,3.24e-13,2970.878452,2921.180602,2.2e-10,2.16e-10,4546825915.0,4624145808.0,0.000207227,6.91e-05,45.2588881,1.084074899,0.06908194,2,1.6065476431860282,1.1143615276315633,2.6650702288265817,GAFF2_mod
7f09a0eb-97fe-4e4b-affe-8b0ed624f2dd,entry_CORE120_SC0_NON_LADDER,CH3,,[*]c1ccc2cc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2cc3occ([*])c3n2c1,entry_CORE120_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.156,139.128,-1353409.579,-7.146776242,1.115456556,-0.785575931,-1.848737462,-0.036231068,19.43919437,28.96673571,18.97292389,10.37792351,1.828184187,0.509661564,0.118678773,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064,9029.118,9029.118,1,entry_CORE120_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.275438089,20.6339408,3.88e-14,2501.598263,2489.793568,2.64e-10,2.63e-10,3790522960.0,3808496583.0,0.000114954,3.83e-05,19.21680654,1.036931734,0.047297109,0,1.7395213551965834,2.0090476442974516,3.062866279184958,GAFF2_mod
97a77934-a9a4-4e50-91e8-4fac3db12b91,entry_CORE37_SC2_NON_LADDER,CH3,,[*]CCc1ccc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2ccc([*])cn12,entry_CORE37_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.189,145.832,-1162239.057,-7.224450498,1.390516386,0.175555229,-1.328902947,-0.305579981,18.88162342,25.15208316,19.65610315,11.83668395,1.711680652,0.458378471,1.914334103,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7189.520000000018/7189.520000000018/7189.520000000018/7189.520000000018/7189.520000000018/7189.520000000018/7189.520000000018/7189.520000000018/7189.520000000018/7189.520000000018,7189.52,7189.52,1,entry_CORE37_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.172834186,19.52033388,7.01e-13,3389.859207,3334.954334,1.85e-10,1.82e-10,5404540842.0,5493487950.0,0.000199087,6.64e-05,27.91190043,1.056181039,0.015502113,2,1.7085243449632461,1.3748388290132365,2.975236476332089,GAFF2_mod
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0539747f-f21a-491d-9308-aaa1f147e7ff,entry_CORE104_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2nc3ncc([*])nn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2nc3ncc([*])nn3c2n1,entry_CORE104_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,267.336,257.0,-2250718.033,-8.727868895,-0.705184772,1.104356595,0.756136181,-0.778695723,32.02241285,32.39765895,42.47018326,21.19939633,-3.930235837,-2.55601109,-0.824645279,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7248.141999999986/7248.141999999986/7248.141999999986/7248.141999999986/7248.141999999986/7248.141999999986/7248.141999999986/7248.141999999986/7248.141999999986/7248.141999999986,7248.142,7248.142,1,entry_CORE104_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.170026445,18.72324081,7.9e-13,3243.164195,3071.729501,2.52e-10,2.39e-10,3974587054.0,4196980152.0,0.000410005,0.000136668,16.06432745,1.083168189,0.059575329,7,1.6249981057084502,1.5484548563505982,2.723787032556051,GAFF2_mod
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199a356c-84cb-4207-aed7-bd4b9e477570,entry_CORE18_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ncc([*])cn12,entry_CORE18_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.192,154.84,-1349801.709,-8.302144721,0.550270343,1.983181254,-5.090942626,-1.045540571,18.75775149,23.44562251,19.68076783,13.14686413,1.806370569,-2.30587506,-0.02821179,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7512.0939999999955/7512.0939999999955/7512.0939999999955/7512.0939999999955/7512.0939999999955/7512.0939999999955/7512.0939999999955/7512.0939999999955/7512.0939999999955/7512.0939999999955,7512.094,7512.094,1,entry_CORE18_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.227186183,23.08108918,7.19e-13,2990.354049,2893.572608,2.04e-10,1.97e-10,4903028541.0,5066829801.0,0.00028407,9.47e-05,46.92276121,1.518882519,0.059316086,3,1.6500420854192466,5.562720538823409,3.2415214026546963,GAFF2_mod
38dbbdef-18b3-4ad4-8b93-100526c4b1e7,entry_CORE154_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE154_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,266.348,261.136,-2208692.696,-8.686937024,0.057171368,2.675588055,-2.062909707,1.315666777,32.53524829,33.68341017,41.77814418,22.14419052,4.672058906,2.568551181,-0.152281352,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989,6955.118,6955.118,1,entry_CORE154_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.144940116,20.19205306,1e-12,3277.782711,3099.683099,2.84e-10,2.68e-10,3524037613.0,3726115040.0,0.000438656,0.000146219,25.1537531,1.291120751,0.079031072,7,1.6233739360123123,3.6256512473478577,2.926463687124107,GAFF2_mod
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caae03d7-a0ef-41cf-898e-563ff06671c8,entry_CORE122_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE122_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.295,221.656,-1859866.951,-7.833888904,1.406784507,2.373914241,-1.973570515,0.785403041,27.66051474,33.11906954,26.8913741,22.97110059,-5.245390622,0.526021706,-4.407802796,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997,7014.215,7014.215,1,entry_CORE122_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.177114847,18.81557819,4.65e-13,3260.557701,3118.746626,2.26e-10,2.16e-10,4432556062.0,4633442494.0,0.000353871,0.000117957,16.86863943,1.170390135,0.05190567,5,1.6495835449568987,3.1854838467824664,2.8915160067925685,GAFF2_mod
6a2e31ab-d229-45e4-a7a9-1ee6d5ffe29b,entry_CORE95_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2cc3ncc([*])cc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2cc3ncc([*])cc3cc12,entry_CORE95_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,251.329,249.536,-2073275.998,-8.062697042,0.264181433,-2.435402101,-0.721194631,-1.917651513,31.5834708,30.86925971,37.1107342,26.77041849,6.992870673,3.04245451,-5.965311152,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008,7067.282,7067.282,1,entry_CORE95_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.146855759,19.30091866,1.92e-12,3385.596978,3151.776929,2.7e-10,2.52e-10,3701607548.0,3976059518.0,0.00049095,0.00016365,17.90411809,1.206476521,0.035844584,6,1.6473174460087658,3.1825606694373687,2.920131288924843,GAFF2_mod
dd268a8e-41d7-43cf-ae9b-0593a47df727,entry_CORE127_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE127_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,172.464,-1560023.283,-7.90119563,1.356618831,1.797965445,-0.148208473,1.356083641,22.62293743,33.24737719,13.96615451,20.65528058,1.195124333,1.154392881,-1.496043103,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032,7908.1,7908.1,1,entry_CORE127_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.233749239,19.60945791,3.84e-13,2902.104884,2809.714624,2.12e-10,2.05e-10,4722875285.0,4878139324.0,0.000283548,9.45e-05,20.10724762,1.087685424,0.039462668,2,1.6948373797263963,2.2569023758840028,2.9601591677178365,GAFF2_mod
c404edd3-14eb-4548-ad57-64fc1ef3d87d,entry_CORE40_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2ncc([*])nc12,entry_CORE40_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,202.257,201.464,-1711791.378,-9.097277765,0.307854529,0.818290725,-0.859564349,0.282618771,22.96560733,23.65133046,26.81536249,18.43012903,-0.83957417,2.448965498,3.36229196,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6906.80799999999/6906.80799999999/6906.80799999999/6906.80799999999/6906.80799999999/6906.80799999999/6906.80799999999/6906.80799999999/6906.80799999999/6906.80799999999,6906.808,6906.808,1,entry_CORE40_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.135800143,20.41777152,3.02e-12,3467.538984,3116.136635,3.43e-10,3.08e-10,2917577735.0,3246542908.0,0.00067475,0.000224917,23.59224717,1.103744159,0.076057284,6,1.5641538688942431,1.2199688317388973,2.5503214845768287,GAFF2_mod
c039559b-6f29-4ef5-80fc-d0ee2a71e937,entry_CORE37_SC0_NON_LADDER,CH3,,[*]c1ccc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2ccc([*])cn12,entry_CORE37_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,115.135,111.04,-955622.2403,-7.270603868,1.312414277,-0.908483945,0.782635377,0.027923836,14.70401066,20.60999879,15.00033207,8.501701137,-0.091331098,0.623863675,0.626937389,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,8204.65500000005/8204.65500000005/8204.65500000005/8204.65500000005/8204.65500000005/8204.65500000005/8204.65500000005/8204.65500000005/8204.65500000005/8204.65500000005,8204.655,8204.655,1,entry_CORE37_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.165574008,19.5382991,9.67e-13,2925.357484,2910.71642,3.33e-10,3.31e-10,3003748323.0,3018734104.0,0.000134227,4.47e-05,19.2416667,1.039193598,0.023002459,0,1.6744637636573718,1.1994335964411076,2.8430224938016107,GAFF2_mod
01597b6a-99d7-411a-b073-5933db083527,entry_CORE39_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2ncc([*])nc12,entry_CORE39_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,117.111,104.28,-1039997.98,-8.775637427,0.659313168,1.893390444,-1.344964868,0.811828878,13.35996356,19.23250461,11.67008648,9.177299583,-0.005694394,-0.192427167,-2.580603274,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029,9750.283,9750.283,1,entry_CORE39_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.346326153,19.75024812,7.51e-14,2445.834051,2423.723985,2.25e-10,2.23e-10,4449398353.0,4489771536.0,0.000148946,4.96e-05,13.96543213,1.660069578,0.021084555,0,1.7021835823359925,2.460269090310959,3.557498525974193,GAFF2_mod
8316755a-4774-42c1-ac7f-978e54add773,entry_CORE19_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2ccc([*])nc12,entry_CORE19_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,200.285,208.888,-1617518.136,-8.250807881,1.156060596,-3.354748571,-2.019551699,-1.397191827,24.5770009,25.85304172,18.80122063,29.07674034,2.734487084,-0.768822073,2.30082163,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986,6439.19,6439.19,1,entry_CORE19_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.108326233,19.52574922,1.29e-12,3606.825626,3345.185781,2.66e-10,2.47e-10,3766186185.0,4059030501.0,0.000506344,0.000168781,16.96657133,1.447033283,0.045066299,6,1.6020996211063512,4.157531965120164,3.013756478949114,GAFF2_mod
4f7c9b83-21da-47d0-a160-236f658695dd,entry_CORE154_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE154_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.267,210.752,-1898866.003,-8.630190269,0.100025552,-0.123270136,-0.343936468,3.32047452,27.7996427,35.59136531,20.39987495,27.40768784,7.167987095,2.937583783,1.491666279,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004,7655.148,7655.148,1,entry_CORE154_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.214744152,19.143895,8.13e-13,3202.48351,2964.236759,3.03e-10,2.8e-10,3309368695.0,3574052134.0,0.000539041,0.00017968,18.62500009,1.336366944,0.02276447,4,1.684471446203036,3.3405147594972546,3.173810997073347,GAFF2_mod
e35ea67d-ef59-46f5-a6d9-9cc69f0ae890,entry_CORE121_SC0_NON_LADDER,CH3,,[*]c1ccc2nc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2nc3occ([*])c3n2c1,entry_CORE121_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,156.144,134.608,-1395575.482,-7.7090008,0.81535673,1.581228992,2.733413784,-2.648194171,18.38860467,28.06532949,13.68345841,13.41702611,-0.097301103,0.007872365,-3.827822307,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058,9710.998,9710.998,1,entry_CORE121_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.321540752,20.25142463,9.71e-13,2672.686741,2588.712032,4.04e-10,3.91e-10,2478571619.0,2558818760.0,0.000385018,0.000128339,26.22320511,1.064503849,0.02389452,0,1.714361402686294,4.1212581097306815,3.0035388680205175,GAFF2_mod
64e3b844-1341-4ded-bc2f-45e96b46edc1,entry_CORE100_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2cc3ncc([*])c3cc2c1,entry_CORE100_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,251.329,249.968,-2073126.087,-7.428393524,-0.893084838,-6.385961158,2.615708794,-2.680738951,35.28209209,48.9626071,28.30647567,28.57719352,-2.142101203,11.41944057,0.627978037,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008,7067.282,7067.282,1,entry_CORE100_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.14862587,19.39896231,7.81e-13,3343.128765,3144.279109,2.65e-10,2.49e-10,3780453372.0,4019482640.0,0.000448566,0.000149522,13.20637558,1.310576831,0.05383859,6,1.7484015931983017,7.403296139551775,3.36748496209836,GAFF2_mod
329ebcb7-4247-4cfe-962d-73a535a71eba,entry_CORE129_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2oc3ncc([*])n3c2c1,entry_CORE129_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.267,214.536,-1954142.708,-8.832558858,0.626372735,-3.407396205,-0.730787823,-4.986207007,26.05676531,33.18795527,21.12036371,23.86197695,5.401131751,1.22996121,-0.550364788,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998,7529.881,7529.881,1,entry_CORE129_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.220858646,20.33965027,1.49e-12,3091.845346,2858.982927,3.33e-10,3.08e-10,3004520860.0,3248981178.0,0.000560961,0.000186987,29.18528146,1.354946688,0.04984955,5,1.624023159342502,6.083309958957326,2.992397910080802,GAFF2_mod
74accb3b-adb2-4496-83ea-07c5f948203e,entry_CORE43_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]n2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]n2ccc([*])c12,entry_CORE43_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.22,165.584,-1310689.357,-7.340482686,2.163157235,-0.22916955,1.222160331,1.860995201,19.45427991,22.01317721,19.31084694,17.03881557,0.356725248,-2.44811962,2.473376666,41,10,992/992/992/992/992/992/992/992/992/992,992,0,6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986,6599.09,6599.09,1,entry_CORE43_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.187405019,14.84128855,1.08e-12,3521.782065,3351.32907,1.71e-10,1.63e-10,5843278533.0,6140086918.0,0.00033938,0.000113127,6.016568947,1.479017612,0.032897128,4,1.6476398284746256,2.2381907191886627,3.1937346163758935,GAFF2_mod
4b227444-c1ea-4e18-a012-f42cdc1c6877,entry_CORE122_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE122_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.349,255.096,-2066412.581,-7.851719221,1.375990587,-1.463146841,-2.381828279,1.409401264,30.73507341,30.82017808,34.58614228,26.79889987,1.287280446,-5.523023118,-5.652861096,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989,6617.144,6617.144,1,entry_CORE122_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.135920069,19.23257999,6.78e-13,3290.502646,3157.216721,2.4e-10,2.3e-10,4171018455.0,4347236333.0,0.000347823,0.000115941,20.78665938,1.153730045,0.049701889,7,1.611996668174905,3.130545727494997,2.7522633032069947,GAFF2_mod
700e303a-d29f-472d-9aca-eacd9b746c1a,entry_CORE23_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2ccc([*])cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2ccc([*])cc2n1,entry_CORE23_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,212.296,219.48,-1717626.784,-9.088299606,0.076817123,-0.272577105,-0.123859049,0.126030218,26.53189697,26.45946282,30.4307421,22.70548598,5.546859922,-1.226777939,4.59510291,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992,6611.246,6611.246,1,entry_CORE23_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.085603975,24.73180072,1.55e-12,3544.746615,3208.716604,3.04e-10,2.76e-10,3285026357.0,3628927429.0,0.00060813,0.00020271,41.70977159,1.061242855,0.039560648,6,1.600303243804364,0.32484297443302196,2.62221332713077,GAFF2_mod
d25ea742-4cd9-4c1e-b3cc-45c4523e0fd6,entry_CORE137_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2cc3ccc([*])cc3cc2c1,entry_CORE137_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,274.407,288.2,-2140241.585,-7.514680306,0.067755994,0.22550148,0.241720747,0.046018042,38.55217536,29.51372673,54.45984903,31.68295033,7.343503404,3.826118118,2.008368321,23,10,997/997/997/997/997/997/997/997/997/997,997,0,6341.431000000001/6341.431000000001/6341.431000000001/6341.431000000001/6341.431000000001/6341.431000000001/6341.431000000001/6341.431000000001/6341.431000000001/6341.431000000001,6341.431,6341.431,1,entry_CORE137_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.06504929,21.35573688,2.31e-12,3623.667765,3394.730643,3.2e-10,3e-10,3139873057.0,3348961088.0,0.000509138,0.000169713,18.95990187,1.041767059,0.028337198,7,1.6789620430167285,0.33376263601838685,2.8606806008909067,GAFF2_mod
61bd1bc9-83a4-439e-b2e2-fe5040b96d48,entry_CORE154_SC2_NON_LADDER,CH3,,[*]CCc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE154_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.213,177.536,-1692318.621,-8.637902309,0.108633088,-0.178781466,3.276622208,-0.747470745,24.25058709,34.7330139,23.04876,14.96998738,-1.38409508,4.617997367,-2.916052993,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018,8467.229,8467.229,1,entry_CORE154_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.250748639,20.37147691,6.55e-13,2772.754637,2697.478993,3.08e-10,2.99e-10,3251168841.0,3341759146.0,0.000310206,0.000103402,23.4429537,1.311704529,0.030134137,2,1.7080966815696605,3.365550240476995,3.229298802589286,GAFF2_mod
b707cb90-a4f8-4284-9e37-32358834a547,entry_CORE18_SC0_NON_LADDER,CH3,,[*]c1cnc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2ncc([*])cn12,entry_CORE18_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,117.111,104.648,-1039965.463,-8.614847211,0.487554059,1.433799458,5.131107399,0.561027522,13.29954881,18.94847258,13.31734723,7.632826618,0.421935591,-0.320158309,0.670010329,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027,9750.283,9750.283,1,entry_CORE18_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.302581089,18.20316408,9.55e-14,2540.757929,2536.091075,2.65e-10,2.64e-10,3779878426.0,3787096543.0,6.38e-05,2.13e-05,21.63084268,1.150304396,0.041040657,0,1.6690818667077754,5.357125713129673,2.936138673772712,GAFF2_mod
5395a6e7-4263-4734-806c-921f1407cdc1,entry_CORE84_SC6_NON_LADDER,CH3,,[*]CCCCCCC1COC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1COC2CCC([*])N12,entry_CORE84_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.306,213.48,-1579029.611,-9.029345565,2.822331417,1.071555052,-0.372101369,-0.836942274,22.19616032,26.12289588,19.52255958,20.94302551,-0.746420728,-0.723991651,-0.835491673,28,10,988/988/988/988/988/988/988/988/988/988,988,0,5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958,5498.638,5498.638,1,entry_CORE84_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.036193981,17.40523227,2.32e-12,4079.717775,3726.61155,4e-10,3.66e-10,2507848281.0,2744158650.0,0.000697393,0.000232464,17.75491369,1.324342729,0.040157031,6,1.505916344614184,1.4096673466767569,2.592126765976146,GAFF2_mod
fc77163f-deaf-4607-a93d-74c8ab453e7e,entry_CORE103_SC2_NON_LADDER,CH3,,[*]CCc1ccc2cn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2cn3ccc([*])cc3c2c1,entry_CORE103_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.249,190.048,-1565835.915,-6.824628948,1.057012662,-1.664349852,0.206688654,-0.058109235,27.78244638,41.2741926,19.3314101,22.74173643,-3.574593956,-1.792697724,5.835019201,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031/7373.532000000031,7373.532,7373.532,1,entry_CORE103_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.172778859,18.31969256,9.14e-13,3177.265785,3122.903617,2.34e-10,2.3e-10,4292528695.0,4369143893.0,0.000217918,7.26e-05,24.74538243,1.209189749,0.053313686,2,1.7945012723121354,1.6781410288581347,3.4294245653298727,GAFF2_mod
1a8a1e8f-6d2b-4276-9be1-f9b15cee6381,entry_CORE132_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE132_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.311,227.728,-1862917.044,-7.038180719,2.459076943,-2.931807286,-2.486752721,1.890179987,26.61518566,24.6449063,28.197542,27.00310868,0.935920317,-4.035092478,3.353128112,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845,6622.089,6622.089,1,entry_CORE132_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.21238663,16.69617628,7.48e-13,4053.93325,3787.61927,1.89e-10,1.76e-10,5317471354.0,5686905122.0,0.000449453,0.000149818,14.08091531,1.482236103,0.032124,6,1.6350955281403194,4.283948347132457,3.15577348914447,GAFF2_mod
e685d7ba-5a09-4b38-a8c3-4a7af15cca94,entry_CORE108_SC2_NON_LADDER,CH3,,[*]CCc1ccc2cn3ccc([*])nc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2cn3ccc([*])nc3c2c1,entry_CORE108_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.237,186.248,-1607963.586,-7.030166981,0.635215871,2.702140931,-1.268306478,0.102654197,27.0918757,39.79069695,27.1025674,14.38236274,4.957759379,0.421281529,0.708015408,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029,7799.55,7799.55,1,entry_CORE108_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.204787148,19.86008606,7.66e-14,2913.77169,2845.20354,1.96e-10,1.92e-10,5090134643.0,5212783276.0,0.000232502,7.75e-05,27.60411299,1.334211214,0.064901081,2,1.7909137938570858,2.986754897423628,3.541583431027581,GAFF2_mod
e6c4a82e-323e-467b-8a98-a552da89a5ba,entry_CORE44_SC2_NON_LADDER,CH3,,[*]CCc1cn2cc([*])nc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cn2cc([*])nc2o1,entry_CORE44_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,134.138,124.168,-1198543.536,-8.530528743,2.293038763,-3.693747476,2.999560227,0.052927507,14.23374308,19.35259838,13.9071363,9.441494551,0.872834415,-0.310852821,-0.109316696,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006/8346.626000000006,8346.626,8346.626,1,entry_CORE44_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.306602883,20.57221042,6.69e-13,2767.882463,2721.134397,1.83e-10,1.79e-10,5490664733.0,5583651690.0,0.000191395,6.38e-05,26.83527851,1.784187051,0.055738239,2,1.6166534627955702,4.758564204973376,3.397755469768908,GAFF2_mod
15010abc-48f7-4061-a892-b74d50c352dd,entry_CORE144_SC0_NON_LADDER,CH3,,[*]c1coc2c1Cc1nc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2c1Cc1nc([*])ccc1C2,entry_CORE144_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.183,155.184,-1456782.344,-8.451129789,1.247486021,0.342744476,1.302263633,-0.343053064,19.16199982,25.03441199,19.26125574,13.19033174,0.648150137,3.205923878,-2.367849312,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048,8489.22,8489.22,1,entry_CORE144_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.160654161,17.85616466,8.63e-14,2647.943239,2631.330807,3.51e-10,3.49e-10,2845731842.0,2863676176.0,0.000149841,4.99e-05,9.499319303,1.093463262,0.02061483,0,1.5774636360596535,1.3896221610145187,2.5818547850905427,GAFF2_mod
0ebe0f99-5b5a-4c75-8f28-1d98bcebccb2,entry_CORE124_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2n1,entry_CORE124_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.322,237.784,-1963112.118,-7.645417914,1.532443648,4.473178086,0.023564593,2.763209036,29.31370833,30.26995194,35.29021183,22.38096122,5.206630712,4.399164591,-0.056308658,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999,6731.086,6731.086,1,entry_CORE124_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185403239,19.03414011,1.04e-12,3605.266242,3261.933905,2.91e-10,2.64e-10,3433164785.0,3793483481.0,0.000627582,0.000209194,18.0600096,1.578086399,0.036799015,6,1.6534295867168616,5.257870448741194,3.3119157972306916,GAFF2_mod
4c2ebf63-2f78-4587-bd2d-d6f572d0cf38,entry_CORE120_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2cc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2cc3occ([*])c3n2c1,entry_CORE120_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.264,206.112,-1766511.207,-7.082543142,1.130416122,-1.811536519,0.694051387,-1.184858897,27.09280016,36.68851571,24.46380054,20.12608422,4.254577834,3.557378553,-2.343469929,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011,7213.046,7213.046,1,entry_CORE120_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210226562,17.12801897,1.09e-12,3476.3645,3103.009645,3.18e-10,2.84e-10,3183005318.0,3559653693.0,0.000690694,0.000230231,15.06536371,1.070628434,0.026558584,4,1.711775898545921,2.2731613434306235,3.0008051608426953,GAFF2_mod
ce10d8b5-4b9d-416a-8aae-12e5aef89358,entry_CORE75_SC5_NON_LADDER,CH3,,[*]CCCCCC1CCC2CCC([*])CN12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1CCC2CCC([*])CN12,entry_CORE75_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.334,220.616,-1484735.073,-7.974592216,2.819782611,-0.415475951,-0.631043091,-0.211946215,23.33153403,27.6806351,20.45122426,21.86274275,-0.593046386,-0.249639839,-0.78280052,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956,5250.088,5250.088,1,entry_CORE75_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.981459368,19.19147229,3.11e-12,4205.51408,3890.695006,3.24e-10,3e-10,3088497109.0,3338290305.0,0.000577455,0.000192485,22.06713805,1.143541653,0.068529262,5,1.5093834718583707,0.7847017564724925,2.421780118119229,GAFF2_mod
2076366d-fda3-4199-a83a-a64c88c3650d,entry_CORE30_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2ccc([*])nn12,entry_CORE30_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.231,175.6,-1410867.358,-7.664389607,0.725704066,-1.330409684,0.546493727,0.110470881,21.54606999,24.35932355,20.56631145,19.71257495,-3.053554603,-0.059191274,-5.076582789,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6919.309999999994/6919.309999999994/6919.309999999994/6919.309999999994/6919.309999999994/6919.309999999994/6919.309999999994/6919.309999999994/6919.309999999994/6919.309999999994,6919.31,6919.31,1,entry_CORE30_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.145003999,19.80361547,1.04e-12,3502.227624,3176.599485,3.18e-10,2.89e-10,3145074154.0,3466284189.0,0.000628161,0.000209387,22.91926564,1.113595984,0.044894125,4,1.6423327400137733,1.4425148652545132,2.810852812921148,GAFF2_mod
283ac64d-32f4-4559-b2ab-6185438f51cc,entry_CORE94_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2cc3ccc([*])nc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2cc3ccc([*])nc3cc12,entry_CORE94_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.275,216.232,-1866730.649,-8.067975022,0.265116363,0.216960721,0.17249414,1.183048712,28.36674228,34.72893353,20.20142095,30.16987234,-6.440612929,4.629349726,-2.023369776,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195,7398.145,7398.145,1,entry_CORE94_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.176736635,19.50238682,7.84e-13,3104.186695,2963.545156,3.32e-10,3.17e-10,3010225472.0,3152756634.0,0.000427098,0.000142366,23.09215644,1.121105645,0.061689061,4,1.6782117463749069,1.215084539345324,2.937500310670715,GAFF2_mod
0d862471-fb66-4085-a557-6cc2a6c2b085,entry_CORE130_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2nc3occ([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2nc3occ([*])n3c2c1,entry_CORE130_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,213.24,197.88,-1850844.765,-8.491797696,1.075495944,0.723614616,3.925816442,5.172036821,24.41674522,31.73031431,20.22020226,21.2997191,4.493085051,-3.738040877,1.774609869,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004,7919.95,7919.95,1,entry_CORE130_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.24092277,19.1555058,1.64e-12,2988.063679,2816.018027,2.96e-10,2.79e-10,3392154716.0,3597588520.0,0.000458051,0.000152684,20.36295464,1.604586983,0.03853807,4,1.6358554842451256,6.533423124713885,3.2806101483348544,GAFF2_mod
3af07a9d-c913-4c2b-a301-9e3b3337f413,entry_CORE70_SC4_NON_LADDER,CH3,,[*]CCCCC1CNC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CNC2CCC([*])CC12,entry_CORE70_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,179.307,203.544,-1381478.496,-8.816476232,2.755590785,0.470062534,0.307933217,1.145080822,21.51369351,24.28921211,20.14221539,20.10965303,-0.552660597,0.997327323,1.675766568,29,10,994/994/994/994/994/994/994/994/994/994,994,0,5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957,5229.973,5229.973,1,entry_CORE70_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.000760614,20.43434589,1.85e-12,4284.507805,3973.207507,3.24e-10,3.01e-10,3091055341.0,3331416588.0,0.00057887,0.000192957,26.81986696,1.255846224,0.029332419,4,1.5177260429730193,1.2755358642212558,2.559338565518539,GAFF2_mod
568a9789-a1e4-4f7c-8f71-6f1933d13043,entry_CORE151_SC2_NON_LADDER,CH3,,[*]CCc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2oc3ncc([*])nc3c2n1,entry_CORE151_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.197,174.512,-1744459.981,-9.112463881,-0.187254512,0.964580766,-1.047988823,-0.006861154,23.18039612,33.91376612,22.76627691,12.86114533,-2.83163657,-0.699565873,0.36597415,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029,8903.935,8903.935,1,entry_CORE151_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.255237241,19.35551725,1.55e-12,2707.140346,2588.72865,2.81e-10,2.69e-10,3553350518.0,3715811098.0,0.00037302,0.00012434,17.83829148,1.085591219,0.047983722,2,1.6669294928355325,1.424339742724426,2.8642451530849256,GAFF2_mod
d9b8fdce-be96-4699-804d-de622032bc19,entry_CORE48_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2[nH]cc([*])c12,entry_CORE48_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.22,165.28,-1310775.37,-7.390064394,2.590223101,2.790937718,-1.088205245,-1.741896873,19.36937425,21.30598109,21.49290616,15.30923552,1.053147031,-2.250899525,0.21127594,41,10,992/992/992/992/992/992/992/992/992/992,992,0,6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986,6599.09,6599.09,1,entry_CORE48_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.203295856,17.107154,6.95e-13,3451.876958,3409.222833,1.92e-10,1.9e-10,5207711862.0,5272788202.0,0.000181228,6.04e-05,17.46594451,1.569881068,0.055600475,4,1.6549884772581724,3.465216979810606,3.308867927857324,GAFF2_mod
5aa1c050-f8c3-4e12-beef-b3d10226d0d4,entry_CORE9_SC6_NON_LADDER,CH3,,[*]CCCCCCC1CN(C)CC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1CN(C)CC1[*],entry_CORE9_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.296,198.296,-1281331.964,-8.514232176,2.915934267,0.231078018,-0.409705735,0.226661023,20.93462308,25.18528519,18.66917517,18.94940888,0.00310715,0.612022826,0.92127881,30,10,998/998/998/998/998/998/998/998/998/998,998,0,5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525,5048.95,5048.95,1,entry_CORE9_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.944951273,18.3737589,7.63e-12,4427.012659,3962.659566,3.83e-10,3.43e-10,2608581619.0,2914173174.0,0.000749026,0.000249675,19.96908846,1.336413374,0.03457062,6,1.508385830947624,0.5221408421509517,2.611641189003554,GAFF2_mod
178fd742-c094-430e-bf9b-db51e034047a,entry_CORE32_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2ccc([*])cc12,entry_CORE32_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.189,145.952,-1162291.951,-7.788513258,1.713741064,0.200835505,1.704355202,-1.130573651,18.40283546,22.58833186,17.60441141,15.0157631,-0.210528728,-2.547288083,-3.945232613,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7189.520000000019/7189.520000000019/7189.520000000019/7189.520000000019/7189.520000000019/7189.520000000019/7189.520000000019/7189.520000000019/7189.520000000019/7189.520000000019,7189.52,7189.52,1,entry_CORE32_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.180962302,19.52621557,6.86e-13,3218.666197,3066.318496,2.48e-10,2.36e-10,4044990601.0,4245315269.0,0.000384944,0.000128315,27.97099556,1.411449607,0.066820669,2,1.691510416849125,2.0550811018031707,3.272657097309101,GAFF2_mod
8fa5f11e-5e2e-4840-82f9-096df20f6ce0,entry_CORE59_SC5_NON_LADDER,CH3,,[*]CCCCCC1COC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1COC2NCC([*])C12,entry_CORE59_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.279,196.72,-1475708.956,-8.932905781,2.690650141,2.787098561,-0.623058861,-0.55761912,20.58174931,23.82562216,20.05003782,17.86958796,0.677758247,-0.349543878,1.252259198,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996,5649.719,5649.719,1,entry_CORE59_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.060146687,16.23302929,8.14e-13,3932.402993,3713.404577,2.7e-10,2.55e-10,3710199077.0,3927018191.0,0.000456208,0.000152069,14.42881417,1.248587578,0.047748858,5,1.5192220077158223,2.909821268736013,2.556623086728094,GAFF2_mod
62905a76-df7a-4088-a58a-3f245360180b,entry_CORE98_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2cc3ncc([*])c3cc2c1,entry_CORE98_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,168.872,-1504648.745,-6.926637499,-0.489248957,-8.492446128,0.151639855,0.249887848,26.7431896,44.79590301,16.59169507,18.84197073,-0.553315821,-0.973115148,-4.991099373,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041,8139.52,8139.52,1,entry_CORE98_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.227969593,20.61519497,1.24e-13,2803.262919,2762.381811,2.02e-10,1.99e-10,4962432739.0,5035955683.0,0.000183392,6.11e-05,15.11734084,1.260416521,0.078166782,1,1.8847622567199254,8.497474908417482,3.8127452853559856,GAFF2_mod
d9a9a9ce-3cea-4ee9-bc02-e8cbef939244,entry_CORE90_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2cc3ccc([*])cc3cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2cc3ccc([*])cc3cc2n1,entry_CORE90_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,234.302,229.8,-1914680.894,-8.021886376,-0.382854366,0.287279089,-0.309466281,0.115336417,32.50765809,48.05350995,26.63523121,22.83423311,7.406427481,2.346947859,-3.811733049,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7293.432000000017/7293.432000000017/7293.432000000017/7293.432000000017/7293.432000000017/7293.432000000017/7293.432000000017/7293.432000000017/7293.432000000017/7293.432000000017,7293.432,7293.432,1,entry_CORE90_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.14301859,21.97080159,7.78e-13,3056.850873,2973.752325,2.4e-10,2.34e-10,4168887367.0,4284330913.0,0.000274834,9.16e-05,26.45476523,1.097952193,0.026341308,4,1.7321449851833648,0.4377226783467345,3.0982784426958787,GAFF2_mod
1d7170a6-00c8-4418-b444-b66d7890b9aa,entry_CORE118_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE118_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.237,188.784,-1663301.078,-7.531110298,1.868402588,-0.062487811,0.265022256,-1.055351649,24.3241524,34.97733972,16.03167954,21.96343793,2.342647174,-0.829726838,-1.719468774,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021,7525.076,7525.076,1,entry_CORE118_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.238500197,23.37756912,5.63e-13,3125.475007,2978.507051,2.57e-10,2.44e-10,3902263231.0,4094592223.0,0.000394416,0.000131472,32.08062322,1.282211008,0.056890328,3,1.6971535685336556,1.0899122101095666,3.1625412431865216,GAFF2_mod
c0457018-cab3-4260-8e9f-df9d01d2eaa0,entry_CORE125_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE125_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,208.912,-1714426.603,-7.297348522,2.004337042,3.115066841,1.649242362,0.684184029,27.01511173,34.9808097,26.1391377,19.92538779,-2.194793118,5.329838636,-1.786766254,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002,6969.31,6969.31,1,entry_CORE125_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.208656727,16.42091396,4.25e-13,3278.125138,3241.944416,2.08e-10,2.06e-10,4808997783.0,4862936548.0,0.000172478,5.75e-05,14.02752783,1.410660772,0.042700128,4,1.7122384072494379,3.590508261799676,3.342421135260092,GAFF2_mod
233dba51-8f7e-49f8-b281-a7daa5391739,entry_CORE86_SC0_NON_LADDER,CH3,,[*]C1CNC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1CNC2NCC([*])C12,entry_CORE86_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,110.16,116.368,-907212.5503,-8.672272622,2.665276101,0.174658001,1.382218686,1.099702047,12.1186568,13.60228569,11.96116308,10.79252164,-0.204172219,0.087471095,-0.025647796,55,10,998/998/998/998/998/998/998/998/998/998,998,0,6088.869999999963/6088.869999999963/6088.869999999963/6088.869999999963/6088.869999999963/6088.869999999963/6088.869999999963/6088.869999999963/6088.869999999963/6088.869999999963,6088.87,6088.87,1,entry_CORE86_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.152235444,21.2531277,4.93e-13,3608.17361,3598.264666,2.25e-10,2.24e-10,4453595449.0,4465917351.0,8.95e-05,2.98e-05,34.35437275,1.321515969,0.026225287,0,1.552464782509079,1.7749305635480148,2.731662869930962,GAFF2_mod
2e52673c-ac26-4cba-9015-8dacc4656a98,entry_CORE84_SC0_NON_LADDER,CH3,,[*]C1COC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1COC2CCC([*])N12,entry_CORE84_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,111.144,113.032,-959385.7808,-8.89383711,2.81057624,-0.272057352,1.234681762,0.255932013,11.4209435,12.40510527,11.18461656,10.67310865,0.051910194,0.545905391,0.263936413,58,10,994/994/994/994/994/994/994/994/994/994,994,0,6476.421999999969/6476.421999999969/6476.421999999969/6476.421999999969/6476.421999999969/6476.421999999969/6476.421999999969/6476.421999999969/6476.421999999969/6476.421999999969,6476.422,6476.422,1,entry_CORE84_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.129975109,21.14805074,3.87e-13,3308.335973,3232.806673,3.64e-10,3.56e-10,2751756805.0,2815787332.0,0.000321302,0.000107101,32.90506149,1.164423327,0.067138502,0,1.4975651960356,1.2899439722216264,2.4071248433771446,GAFF2_mod
481d313e-93ee-4b97-bc21-cef25dd1d378,entry_CORE135_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2cn3ccc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2cn3ccc([*])cc3c2n1,entry_CORE135_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,236.312,-1917798.239,-7.082921184,0.709408296,2.286897279,0.049136758,1.10305086,31.89031703,36.418469,36.1841074,23.06837469,8.260268075,1.966662213,-5.195359794,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003,6883.292,6883.292,1,entry_CORE135_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.145499504,20.16459125,1.26e-12,3490.698213,3180.953365,2.74e-10,2.5e-10,3647451441.0,4002511104.0,0.000569074,0.000189691,18.79345909,1.221467381,0.077648801,5,1.708080625884491,2.539494986297688,3.139006805521954,GAFF2_mod
4bcae1c9-4ce0-4bf2-9036-83a3f6472819,entry_CORE98_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2cc3ncc([*])c3cc2c1,entry_CORE98_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.345,253.08,-2021014.548,-6.907625795,-0.478958151,-7.126979266,-3.443728716,3.399270337,36.08245616,47.137765,29.19977786,31.90982564,10.43951462,-8.464752513,-1.212577354,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385,6789.385,6789.385,1,entry_CORE98_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131889289,19.76859534,8.2e-13,3442.474283,3234.342399,3.07e-10,2.88e-10,3258832039.0,3468346308.0,0.000490371,0.000163457,20.32014975,1.353184921,0.084585779,6,1.760101925997288,8.61441464937723,3.451143710899363,GAFF2_mod
edc67c45-5815-4a76-a82e-0ae8455e53a4,entry_CORE52_SC6_NON_LADDER,CH3,,[*]CCCCCCC1COC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1COC2CCC([*])CC12,entry_CORE52_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.345,233.68,-1640211.519,-9.273999526,2.760779452,0.553500786,-0.251912856,-1.758548315,24.4048868,29.20363504,21.68012501,22.33090035,0.236749246,0.113649821,0.43415676,25,10,983/983/983/983/983/983/983/983/983/983,983,0,5238.694999999955/5238.694999999955/5238.694999999955/5238.694999999955/5238.694999999955/5238.694999999955/5238.694999999955/5238.694999999955/5238.694999999955/5238.694999999955,5238.695,5238.695,1,entry_CORE52_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.995072194,18.63873189,2.82e-12,4291.316594,3852.144667,3.81e-10,3.42e-10,2623283169.0,2922344918.0,0.000744611,0.000248204,17.39902068,1.434167037,0.08176433,6,1.4998189101829642,1.8607297985763636,2.6836238003424144,GAFF2_mod
6e8199fa-76c1-4217-9ad3-feb2e3b1045c,entry_CORE0_SC3_NON_LADDER,CH3,,[*]CCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cccc([*])c1,entry_CORE0_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,118.179,133.592,-919925.1366,-9.024028917,1.920752564,0.290770729,0.028285375,0.050364288,15.46331255,18.02284943,14.02891667,14.33817155,2.125261555,1.100013962,-1.783468635,52,10,996/996/996/996/996/996/996/996/996/996,996,0,6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996,6175.378,6175.378,1,entry_CORE0_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.028155742,21.45455719,2.81e-12,3488.34433,3338.309585,3.08e-10,2.95e-10,3250671773.0,3395845655.0,0.000397218,0.000132406,27.00987148,1.033655776,0.020350448,3,1.5940674526306835,0.2964527631644357,2.574706819536477,GAFF2_mod
75665b77-1fb3-4048-926f-4431f0270c0d,entry_CORE107_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2nc3[nH]cc([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2nc3[nH]cc([*])c3cc12,entry_CORE107_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.268,204.416,-1756632.28,-7.486155532,1.195609816,0.294647933,0.445541474,-0.549346206,26.70139496,36.8319194,18.68123186,24.59103363,3.115270728,5.330613029,-2.671943956,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999,7213.182,7213.182,1,entry_CORE107_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.233977728,18.25471681,1.37e-12,3509.984929,3322.255554,1.99e-10,1.88e-10,5108132209.0,5387026117.0,0.000390877,0.000130292,14.30741187,1.414136302,0.03547135,4,1.7163019156963075,0.766228336412756,3.359828567822815,GAFF2_mod
b0ee9981-163e-4170-b425-f332c62a3469,entry_CORE166_SC0_NON_LADDER,CH3,,[*]c1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2[nH]c3occ([*])c3c12,entry_CORE166_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,145.117,121.072,-1347555.424,-7.722860348,2.754854769,-0.06184063,0.577966197,0.106058392,14.70293571,20.8973983,14.20696479,9.004444032,0.843872654,-0.745128525,0.89164577,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068/10333.377000000068,10333.377,10333.377,1,entry_CORE166_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.405276953,28.17410676,4.17e-13,2489.901215,2480.20688,2.57e-10,2.56e-10,3888711053.0,3903949717.0,0.000107733,3.59e-05,58.91489884,1.366230941,0.089184988,0,1.6374831675734456,0.59086171893859,3.047582065086365,GAFF2_mod
ca87d86a-3eca-4e75-a292-ae6329f822b3,entry_CORE154_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE154_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.186,160.6,-1589044.651,-8.636091748,0.131121426,0.148022725,-3.467804397,0.11953992,22.08257126,31.24977014,23.24994583,11.74799782,7.156882162,2.342739475,0.294838322,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026,9139.37,9139.37,1,entry_CORE154_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.255381085,21.81474449,1.51e-12,2738.510223,2633.077896,3.03e-10,2.91e-10,3363313886.0,3484176546.0,0.000346156,0.000115385,29.03492119,1.39468741,0.066822402,1,1.6937714572747924,3.473019990648278,3.263549159478774,GAFF2_mod
b70da6d5-e6fb-4df8-8596-7f52fe174dd4,entry_CORE54_SC5_NON_LADDER,CH3,,[*]CCCCCC1CON2CCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1CON2CCC([*])C12,entry_CORE54_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.279,197.544,-1475640.409,-8.407062822,2.843556278,1.654324283,-1.428996258,0.20493374,20.60953259,24.32045035,18.7706621,18.73748531,0.08115854,-0.32226561,-1.457685588,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996/5649.71899999996,5649.719,5649.719,1,entry_CORE54_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.047285911,19.89656214,1.92e-12,3866.729373,3585.243406,2.89e-10,2.68e-10,3467846734.0,3739853977.0,0.000532237,0.000177412,23.80544704,1.442968721,0.066272642,5,1.5125636562899045,2.195635893424011,2.7308175353290842,GAFF2_mod
88829246-cf25-46dc-959f-981602e6dc3b,entry_CORE70_SC5_NON_LADDER,CH3,,[*]CCCCCC1CNC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1CNC2CCC([*])CC12,entry_CORE70_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.334,220.44,-1484750.797,-8.81201949,2.755627712,0.717093628,-0.688673045,-0.880394182,23.37080683,27.19900377,22.81013539,20.10328133,0.01035521,0.102839456,1.13268812,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956/5250.087999999956,5250.088,5250.088,1,entry_CORE70_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.989233615,18.71437367,2.5e-12,4399.28129,3959.433611,3.43e-10,3.09e-10,2915941642.0,3239663841.0,0.000704598,0.000234866,26.70056924,1.260514904,0.045843753,5,1.5152037499721023,1.3280014118694392,2.556357307929521,GAFF2_mod
f3a2573f-08a5-4e40-ae84-e8e154e60c82,entry_CORE136_SC0_NON_LADDER,CH3,,[*]c1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2oc3ncc([*])cc3c2n1,entry_CORE136_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.155,144.824,-1495797.979,-8.990351135,0.175170284,0.764942192,1.066564063,-0.048036931,19.75955467,30.06366001,18.92095272,10.29405126,1.418441055,1.339424448,-0.761900014,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067,9783.06,9783.06,1,entry_CORE136_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.294494051,25.49010975,1.57e-12,2473.858498,2463.321949,3.11e-10,3.1e-10,3213967899.0,3227715060.0,0.000118941,3.96e-05,24.47807986,1.106218539,0.041484982,0,1.6934771484165372,1.3133936973827505,2.9740833912090063,GAFF2_mod
400e0ce1-1bd8-45e8-894a-e807277654f0,entry_CORE165_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2oc3ncc([*])n3c2c1,entry_CORE165_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,241.294,231.328,-2057415.37,-8.812270251,0.653109062,-5.538360872,-0.19126434,-2.846114446,27.40729324,29.9586203,32.53181031,19.73144911,4.678517019,3.461456844,-0.128935828,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994,7268.89,7268.89,1,entry_CORE165_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.19232096,18.66318085,1.27e-12,3114.072257,2965.279352,2.37e-10,2.26e-10,4217806027.0,4429418156.0,0.000374369,0.00012479,20.60637195,1.413454165,0.046281058,6,1.5989647149818238,6.22979860316416,2.970142324756905,GAFF2_mod
74fa2cd8-638a-4556-8ab6-1dd597c82a9e,entry_CORE48_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2[nH]cc([*])c12,entry_CORE48_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.274,198.472,-1517321.337,-7.424509219,2.55089316,-3.157100773,0.54710771,-1.60123519,22.53181877,23.37446111,25.88336081,18.33763438,-0.666750726,1.527761542,0.739677099,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978,6243.112,6243.112,1,entry_CORE48_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.140969175,17.44843325,1.12e-12,3806.824563,3603.618421,1.97e-10,1.86e-10,5087706387.0,5374278525.0,0.000389433,0.000129811,19.58540381,1.576555958,0.037540115,6,1.6050769308149266,3.5819779830301828,3.1528279118342644,GAFF2_mod
3ccfdff5-f468-477f-8d0a-6963e839046f,entry_CORE46_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2ccc([*])n12,entry_CORE46_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,161.204,162.208,-1362918.836,-7.677489487,2.300998166,2.260177125,1.32246241,0.932445608,18.51131408,20.06495536,19.80086815,15.66811873,1.776903346,1.901022018,-1.415991747,43,10,997/997/997/997/997/997/997/997/997/997,997,0,6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994,6961.842,6961.842,1,entry_CORE46_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.192586921,19.04234115,1.8e-12,3777.167461,3180.921057,3.32e-10,2.79e-10,3032664939.0,3590411696.0,0.000884007,0.000294669,17.54226516,1.142454377,0.039052087,4,1.607275262048553,2.7797054293782213,2.725788144993245,GAFF2_mod
7f18c8f2-3ce9-4ed6-8971-46187f08d2b9,entry_CORE122_SC2_NON_LADDER,CH3,,[*]CCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE122_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.214,171.096,-1550047.271,-7.838477911,1.404821592,3.062898685,0.695709338,0.340992486,22.38520466,31.33348851,22.21356762,13.60855784,1.681816117,1.743827272,-0.735868231,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015,7908.272,7908.272,1,entry_CORE122_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.255673871,17.26646457,5.9e-13,2886.337524,2874.833099,1.98e-10,1.97e-10,5056716756.0,5077309871.0,9.55e-05,3.18e-05,17.88479683,1.251785257,0.065110062,2,1.7011818603263464,3.1593726771407624,3.145804978903409,GAFF2_mod
19f01f18-ba23-4179-bfd7-e384dcfaf793,entry_CORE3_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cocc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cocc1[*],entry_CORE3_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,150.221,166.2,-1223889.859,-8.653910264,2.611403318,-0.442562105,-0.429854358,0.469922071,17.71424661,19.46777242,16.91814691,16.75682051,1.152249716,-0.144648063,-0.030259205,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6038.909999999974/6038.909999999974/6038.909999999974/6038.909999999974/6038.909999999974/6038.909999999974/6038.909999999974/6038.909999999974/6038.909999999974/6038.909999999974,6038.91,6038.91,1,entry_CORE3_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.028302385,20.42898681,1.52e-11,3941.192406,3564.28237,3.98e-10,3.6e-10,2512788719.0,2778447545.0,0.000717113,0.000239038,25.13581302,1.172072774,0.043444571,6,1.5238192139637643,0.7755402882420437,2.4940977708451446,GAFF2_mod
02b7113a-2575-47a6-a1c4-fcb8c76925f2,entry_CORE93_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnn2cc3ncc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnn2cc3ncc([*])cc3nc12,entry_CORE93_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.294,228.2,-2002031.862,-7.950195213,-0.665227643,-1.276393532,1.72555798,0.318017076,29.8326355,27.41588604,32.15641854,29.92560193,-5.192078061,1.675283731,10.6042121,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998,7417.184,7417.184,1,entry_CORE93_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.200122495,17.96222539,1.31e-12,3286.320801,3077.092568,2.67e-10,2.5e-10,3742883273.0,3996658893.0,0.000471397,0.000157132,15.72421891,1.232188939,0.02677761,5,1.6825420333092518,2.1697616577635217,3.063136632852431,GAFF2_mod
b294be66-8443-4928-b5e4-0b283c5b0a70,entry_CORE153_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE153_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.303,223.544,-1772482.965,-7.774146015,1.061392014,-0.549870257,0.892544622,1.144006504,29.91981143,38.47262616,28.32689898,22.95990916,7.152770788,-2.526347506,4.029220736,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013,6890.463,6890.463,1,entry_CORE153_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.137163444,19.38360028,6.72e-13,3338.465729,3174.871913,2.6e-10,2.47e-10,3848528433.0,4046318996.0,0.000400882,0.000133627,17.26064753,1.202311529,0.044807,4,1.7030990181909675,1.5516907175686367,3.102857794763038,GAFF2_mod
eadd1bd0-dd2f-4404-80fe-9d1c2356bcb3,entry_CORE8_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1COCC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1COCC1[*],entry_CORE8_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.28,194.632,-1333516.219,-9.38604223,2.848282059,-1.947780307,0.121935119,0.372584482,19.98275659,23.42957371,18.84138274,17.67731333,0.158070423,0.253547378,-0.38636544,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5246.7499999999545/5246.7499999999545/5246.7499999999545/5246.7499999999545/5246.7499999999545/5246.7499999999545/5246.7499999999545/5246.7499999999545/5246.7499999999545/5246.7499999999545,5246.75,5246.75,1,entry_CORE8_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.962450376,17.50633094,9.76e-12,4219.365691,3875.896895,3.65e-10,3.36e-10,2738126841.0,2980689481.0,0.000634228,0.000211409,16.17428752,1.953783924,0.071390759,7,1.4883695599090512,1.9868405808745115,3.1690278708638626,GAFF2_mod
491eeeac-8f28-4b8a-a338-76de9874b516,entry_CORE93_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnn2cc3ncc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnn2cc3ncc([*])cc3nc12,entry_CORE93_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.321,244.912,-2105305.051,-7.942919373,-0.669719631,-0.463626701,1.757417809,1.264405452,31.41148555,29.32534549,38.71011537,26.19899579,-8.575263911,4.305670328,2.484397635,28,10,988/988/988/988/988/988/988/988/988/988,988,0,7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945,7095.058,7095.058,1,entry_CORE93_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.178838496,18.77089572,5.72e-13,3259.006923,3056.425154,2.4e-10,2.25e-10,4173740799.0,4450054284.0,0.000436663,0.000145554,18.32802299,1.213432261,0.052073911,6,1.6623382669068887,2.214088575535728,2.976800774622998,GAFF2_mod
9ad1e64d-1bb5-44d8-8a37-87c8dd92c2a2,entry_CORE22_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]n2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]n2ncc([*])c12,entry_CORE22_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,189.262,195.04,-1559352.443,-7.957956149,1.946145763,-0.214167095,-2.457247903,-1.749963107,22.28017218,23.42417046,24.22044514,19.19590093,-0.981962069,2.730227302,1.340673782,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6464.977999999975/6464.977999999975/6464.977999999975/6464.977999999975/6464.977999999975/6464.977999999975/6464.977999999975/6464.977999999975/6464.977999999975/6464.977999999975,6464.978,6464.978,1,entry_CORE22_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.151227984,16.4351987,9.28e-13,3645.02306,3362.667075,2.57e-10,2.37e-10,3895799649.0,4222830220.0,0.000527256,0.000175752,11.80829236,1.478376131,0.040598973,6,1.5994819569807233,3.0242859780847,3.0367186617068844,GAFF2_mod
f1bf4346-4343-4139-ab4a-ee015b5620a3,entry_CORE137_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2cc3ccc([*])cc3cc2c1,entry_CORE137_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,260.38,271.808,-2036966.998,-7.509299783,0.092254625,-0.332903979,-0.13922587,0.23270533,37.04786514,43.1186785,37.15455378,30.87036315,13.61919564,-0.140357264,-6.437638122,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6539.570000000006/6539.570000000006/6539.570000000006/6539.570000000006/6539.570000000006/6539.570000000006/6539.570000000006/6539.570000000006/6539.570000000006/6539.570000000006,6539.57,6539.57,1,entry_CORE137_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.073611318,22.05332501,1.43e-12,3404.06073,3242.146762,2.74e-10,2.61e-10,3653401068.0,3835631879.0,0.000398101,0.0001327,29.61267494,1.044032651,0.064440439,6,1.6972723533397513,0.429372417280964,2.924766092411458,GAFF2_mod
33dc3fa4-6561-41f1-8e14-8977a8c5c51f,entry_CORE104_SC2_NON_LADDER,CH3,,[*]CCc1ccc2nc3ncc([*])nn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2nc3ncc([*])nn3c2n1,entry_CORE104_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.201,173.888,-1734349.121,-8.678798081,-0.642370393,0.130183351,-1.810194691,0.150810571,23.75578029,35.24719412,22.78486358,13.23528317,-1.970250526,-2.741884866,-0.390414106,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8904.115000000007/8904.115000000007/8904.115000000007/8904.115000000007/8904.115000000007/8904.115000000007/8904.115000000007/8904.115000000007/8904.115000000007/8904.115000000007,8904.115,8904.115,1,entry_CORE104_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.306016996,20.01774703,5.54e-13,2605.617278,2475.627824,3.17e-10,3.01e-10,3154134266.0,3319726439.0,0.000422974,0.000140991,22.27554594,1.102730476,0.029272292,2,1.724544565990778,1.8211250238595702,3.0767844360883214,GAFF2_mod
bb7bf961-6dc1-4c9d-b3d1-e69302831441,entry_CORE17_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2ccc([*])nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2ccc([*])nc2c1,entry_CORE17_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,212.296,219.672,-1717625.404,-9.186179881,0.203122795,0.537514539,-0.247530942,0.161080053,26.73320988,28.2124116,28.03171513,23.95550291,-6.729973509,-1.983527767,-3.612742346,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992,6611.246,6611.246,1,entry_CORE17_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.086891937,20.87340843,1.95e-12,3481.797668,3152.492659,3.91e-10,3.54e-10,2559559275.0,2826298831.0,0.000682075,0.000227358,17.85671803,1.069812171,0.039657619,6,1.6068322149910468,0.6133027232601146,2.6517219381330337,GAFF2_mod
7c306de8-7d68-4851-9d17-7107b1c624cf,entry_CORE101_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2nc3occ([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2nc3occ([*])c3nc2c1,entry_CORE101_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.263,211.888,-1908867.465,-8.715709983,-0.205635801,-0.130517831,0.636282441,-0.743891606,28.27975494,41.55927776,21.36480348,21.91518358,4.68971217,-0.113655245,-3.404619815,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016,7655.012,7655.012,1,entry_CORE101_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.200765257,20.21686269,6.25e-13,3120.128777,2990.226777,2.35e-10,2.25e-10,4267945852.0,4451790917.0,0.0003482,0.000116067,27.53437232,1.081182331,0.035924329,4,1.6893901991688813,0.9875550467751771,2.9352215760478724,GAFF2_mod
57347ddd-25ec-4974-a0e4-54418a563694,entry_CORE127_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE127_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.318,239.128,-1973115.37,-7.901586829,1.371374149,-0.960573963,-1.10301672,-1.694264079,29.34888798,32.51383327,28.51145945,27.02137122,8.382387214,0.491520111,4.205897036,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998,6730.974,6730.974,1,entry_CORE127_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.138349071,20.38980749,1.41e-12,3602.404316,3296.53901,3.27e-10,2.99e-10,3064769700.0,3346938636.0,0.000613762,0.000204587,28.78014982,1.15175826,0.066189955,6,1.6219501218727221,2.238275897288536,2.7824804578429383,GAFF2_mod
2df30eaa-764a-4ef1-84f9-03499a8ef918,entry_CORE59_SC6_NON_LADDER,CH3,,[*]CCCCCCC1COC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1COC2NCC([*])C12,entry_CORE59_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.306,213.488,-1578981.471,-8.938065005,2.633301095,2.496335006,-0.535352553,-1.320966557,22.22222924,24.66945067,21.2525794,20.74465765,0.163417071,-1.211740257,-1.840826903,28,10,988/988/988/988/988/988/988/988/988/988,988,0,5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958,5498.638,5498.638,1,entry_CORE59_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.039634136,17.52097552,1.41e-12,3836.345817,3679.25675,2.65e-10,2.54e-10,3774628068.0,3935818180.0,0.000379608,0.000126536,18.38179359,1.461506197,0.041319694,6,1.5086127703495407,2.8745857897959963,2.737418687861716,GAFF2_mod
3d6433a7-8f2d-41e0-9a0d-a49a1a590676,entry_CORE141_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2c(n1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2c(n1)Cc1cc([*])ccc1C2,entry_CORE141_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,268.968,-2124419.797,-9.017711657,0.853207621,0.046787952,0.205878691,-0.246984393,32.14894142,33.88746064,36.30711603,26.25224759,4.507819739,3.804614834,0.164002755,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994,6639.37,6639.37,1,entry_CORE141_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.087491364,20.61073952,8e-13,3361.538834,3205.214043,2.43e-10,2.32e-10,4118069116.0,4318899215.0,0.000370701,0.000123567,23.51976002,1.054828312,0.043942744,6,1.581692594297068,0.3249252810198157,2.55657977485419,GAFF2_mod
9d97b988-7d57-4ec1-9068-94374cdd41d0,entry_CORE27_SC0_NON_LADDER,CH3,,[*]c1cnc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2ccc([*])cc2c1,entry_CORE27_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,127.146,123.424,-1055846.438,-8.797655131,0.447469768,-0.223868349,2.011655323,0.199770188,16.50464358,23.43038991,16.83366548,9.249875347,0.276856307,1.520085154,0.895980051,66,10,998/998/998/998/998/998/998/998/998/998,998,0,8421.706000000062/8421.706000000062/8421.706000000062/8421.706000000062/8421.706000000062/8421.706000000062/8421.706000000062/8421.706000000062/8421.706000000062/8421.706000000062,8421.706,8421.706,1,entry_CORE27_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.146329826,29.00666966,1.93e-14,2658.729007,2645.144693,2.96e-10,2.94e-10,3380218533.0,3397574049.0,0.000123824,4.13e-05,34.69259609,1.068439167,0.044229092,0,1.6741555212386872,2.033908135647177,2.87123587629398,GAFF2_mod
dab36fa9-fa54-48c6-a853-fba0f5672079,entry_CORE23_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2ccc([*])cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2ccc([*])cc2n1,entry_CORE23_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,226.323,235.992,-1820902.911,-9.094171453,0.063225506,0.200171184,-0.135958216,-0.138948326,28.28605323,28.93720016,32.62806924,23.29289028,-5.77319267,-3.100135604,-2.187161048,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6367.113999999989/6367.113999999989/6367.113999999989/6367.113999999989/6367.113999999989/6367.113999999989/6367.113999999989/6367.113999999989/6367.113999999989/6367.113999999989,6367.114,6367.114,1,entry_CORE23_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.070012251,22.01092765,2.27e-12,3685.248836,3302.925704,3.71e-10,3.32e-10,2717941777.0,3028086634.0,0.000709349,0.00023645,34.61188939,1.079732447,0.038041072,7,1.5897264536819131,0.2790336479711126,2.606962644536072,GAFF2_mod
a320d36d-5888-4318-86e2-1e43f716cdfa,entry_CORE21_SC1_NON_LADDER,CH3,,[*]Cc1coc2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2[nH]cc([*])c12,entry_CORE21_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,119.123,111.336,-1053109.834,-7.781289839,2.850492864,1.025607333,0.339975422,-0.011928585,13.11237401,16.88129056,13.88210174,8.573729729,-0.600238314,-0.221018256,0.221235309,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029,8487.803,8487.803,1,entry_CORE21_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.362559288,16.72229863,5.72e-13,2862.653728,2757.160687,2.12e-10,2.04e-10,4722553212.0,4902862251.0,0.00031845,0.00010615,16.19554899,1.572086656,0.049689178,1,1.681005048135832,1.0805535526791596,3.3978646278581515,GAFF2_mod
38885427-5b2d-4676-98b6-abbc342676cb,entry_CORE102_SC2_NON_LADDER,CH3,,[*]CCc1cnc2nc3[nH]cc([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2nc3[nH]cc([*])c3nc2c1,entry_CORE102_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.213,177.344,-1692307.475,-8.602442079,-0.185330803,1.589102427,-0.447260711,0.972917979,25.09795165,40.07069922,16.2484524,18.97470332,-0.455996695,2.261805174,-3.903969268,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018,8467.229,8467.229,1,entry_CORE102_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.260366689,18.37685287,3.71e-13,2776.635299,2714.825249,2.14e-10,2.09e-10,4670023504.0,4776338286.0,0.000235749,7.86e-05,17.99081848,1.246768053,0.054111937,2,1.748212351490403,1.9162092946656324,3.303014478903605,GAFF2_mod
43cca3c0-b086-4899-ab2e-d2447ab9d264,entry_CORE167_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE167_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.149,127.152,-1243256.305,-6.882773873,2.409953509,-0.025753774,4.66712843,0.843779955,16.52637409,23.53796576,15.94632388,10.09483264,-0.01887477,0.335045258,1.094509432,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026,8905.308,8905.308,1,entry_CORE167_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.481041034,21.89823299,4.72e-13,4393.995389,3393.89519,3.71e-10,2.87e-10,2839197154.0,3505681793.0,-0.001298063,-0.000432688,33.92114277,1.978328414,0.066218497,0,1.8097900876783695,4.742859438297672,4.25366857545888,GAFF2_mod
970028aa-b2cd-4246-a77f-f1e84a1ac60f,entry_CORE5_SC2_NON_LADDER,CH3,,[*]CCC1CCCC([*])C1,1,,1000,10,0.05,300,1,atactic,syndiotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1CCCC([*])C1,entry_CORE5_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,110.2,134.52,-826173.1936,-10.47960538,2.991227411,-0.030577166,0.030816559,0.015208243,13.87731614,15.73885724,12.77302597,13.1200652,-0.266261793,-0.043350951,-0.722271124,45,10,998/998/998/998/998/998/998/998/998/998,998,0,4989.069999999954/4989.069999999954/4989.069999999954/4989.069999999954/4989.069999999954/4989.069999999954/4989.069999999954/4989.069999999954/4989.069999999954/4989.069999999954,4989.07,4989.07,1,entry_CORE5_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.938303133,17.19095338,2.54e-12,4851.483452,4273.548122,3.7e-10,3.26e-10,2705934329.0,3071288376.0,0.000816811,0.00027227,12.56865436,1.014263774,0.027658455,2,1.5079395042658197,0.04599906568984946,2.2881453225254464,GAFF2_mod
fb86ac84-9fa4-4d15-aea5-7ecc3b442d46,entry_CORE161_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc(Nc2cc([*])c[nH]2)cn1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc(Nc2cc([*])c[nH]2)cn1,entry_CORE161_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,241.338,248.36,-1966269.449,-8.194535702,1.455898378,-2.432847233,0.276042921,0.553523023,29.15019208,32.69856503,29.28701279,25.46499844,-4.709046104,-2.615500319,1.042441968,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983,6546.196,6546.196,1,entry_CORE161_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.1240648,21.93596447,9.87e-13,3605.160153,3429.390576,2.34e-10,2.23e-10,4272047405.0,4490782967.0,0.000392277,0.000130759,30.37330201,1.507184254,0.076255044,6,1.6008313470192839,2.5102456235079917,3.069845255599575,GAFF2_mod
dc27c830-d4a3-4b5f-88ae-b8527eb86b34,entry_CORE20_SC2_NON_LADDER,CH3,,[*]CCc1cnn2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnn2ncc([*])nc12,entry_CORE20_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,146.153,134.0,-1288534.672,-8.780351631,-0.15813394,0.329959474,2.339751879,-0.251118836,16.43702532,21.30969352,17.4954539,10.50592855,2.046485163,1.674554618,-0.240286415,58,10,994/994/994/994/994/994/994/994/994/994,994,0,8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992/8506.943999999992,8506.944,8506.944,1,entry_CORE20_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.293965141,17.60269115,2.04e-13,2667.015899,2612.78603,1.82e-10,1.78e-10,5507568606.0,5621792869.0,0.000205987,6.87e-05,13.04489282,1.155270137,0.035717228,2,1.6553072929637562,2.3762097507502116,2.8953123711389988,GAFF2_mod
7052e7e9-850b-4ae1-9f29-f736e5351b43,entry_CORE24_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2ncc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2ncc([*])nc2n1,entry_CORE24_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.272,211.2,-1801867.484,-9.403057122,-0.638595357,0.562879046,-0.395285595,-0.209800635,25.11951321,26.49145677,29.72369898,19.14338388,-5.504328652,-1.699045358,-2.659159589,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7101.045999999986/7101.045999999986/7101.045999999986/7101.045999999986/7101.045999999986/7101.045999999986/7101.045999999986/7101.045999999986/7101.045999999986/7101.045999999986,7101.046,7101.046,1,entry_CORE24_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.135283393,20.74047554,1.69e-12,3087.16781,2945.439211,2.44e-10,2.32e-10,4105326715.0,4302677997.0,0.000361213,0.000120404,21.14608693,1.087791657,0.037296553,6,1.5862638288545505,0.7190965362778334,2.6040245917322986,GAFF2_mod
e3c36bf7-782c-428a-affd-06c2d796ab8b,entry_CORE80_SC1_NON_LADDER,CH3,,[*]CC1COC2OCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1COC2OCC([*])C12,entry_CORE80_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,126.155,126.224,-1114790.248,-9.332446542,2.738492084,1.13729061,-2.302290404,-2.230950989,12.70777794,14.68049564,12.22597581,11.21686238,0.629278192,-0.229522215,0.416725452,52,10,996/996/996/996/996/996/996/996/996/996,996,0,6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974/6590.129999999974,6590.13,6590.13,1,entry_CORE80_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.152650817,19.76000489,7.39e-14,3262.261872,3237.693995,2.01e-10,1.99e-10,4981679167.0,5019553096.0,0.000137444,4.58e-05,18.95607259,1.290617341,0.025712722,1,1.4975355733733622,3.4016339237585123,2.5332301345186847,GAFF2_mod
514eb850-d41f-448d-a914-4e5366346a40,entry_CORE104_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2nc3ncc([*])nn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2nc3ncc([*])nn3c2n1,entry_CORE104_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.228,190.608,-1837623.757,-8.676116982,-0.646817967,-0.105077023,1.173887222,1.476214589,25.50300312,37.01073974,19.05607176,20.44219787,-3.36544052,-0.063919935,4.494550223,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8479.190000000002/8479.190000000002/8479.190000000002/8479.190000000002/8479.190000000002/8479.190000000002/8479.190000000002/8479.190000000002/8479.190000000002/8479.190000000002,8479.19,8479.19,1,entry_CORE104_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.272688773,19.46768105,8.97e-13,2990.775365,2802.461007,2.49e-10,2.33e-10,4027156936.0,4296506850.0,0.00044475,0.00014825,14.08599437,1.105343882,0.058525495,3,1.702611528702698,1.8889843576678604,3.004229899671338,GAFF2_mod
49a7ec16-15bb-440c-b1bd-c131dcfc6c71,entry_CORE92_SC2_NON_LADDER,CH3,,[*]CCc1ccc2cc3[nH]cc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2cc3[nH]cc([*])cc3nc12,entry_CORE92_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.237,186.088,-1607890.19,-6.488826539,-0.415022642,-6.264659465,0.72014129,1.146534227,29.47711822,42.63963419,28.77467905,17.01704141,-9.886341111,-1.24416396,-4.781060986,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029,7799.55,7799.55,1,entry_CORE92_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.207156905,18.3887602,6.89e-14,2829.115344,2797.491783,2.06e-10,2.04e-10,4856844851.0,4911703675.0,0.000161903,5.4e-05,21.15725805,1.261567148,0.056095387,2,1.8914198679205965,6.409298122545045,3.8390362647647667,GAFF2_mod
e8a0b9b9-c7ee-48db-98d7-e8661e2c290b,entry_CORE121_SC2_NON_LADDER,CH3,,[*]CCc1ccc2nc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2nc3occ([*])c3n2c1,entry_CORE121_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,184.198,168.384,-1602129.768,-7.638444394,0.863590456,3.256852097,-2.54673703,-1.749828215,22.43024301,32.76215382,17.02746434,17.50111086,0.275064334,3.562349654,4.114120826,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027/8318.980000000027,8318.98,8318.98,1,entry_CORE121_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.29330532,17.08287833,4.76e-14,2773.136992,2719.520816,1.95e-10,1.91e-10,5135237821.0,5235372822.0,0.000211679,7.06e-05,13.68282725,1.195969717,0.061426455,2,1.7255092889696144,4.489415759730503,3.173352023320424,GAFF2_mod
6f9184ee-63aa-4551-8673-98ca662e89e7,entry_CORE112_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2nn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2nn3ccc([*])cc3c2c1,entry_CORE112_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.252,198.744,-1753365.837,-7.799119415,0.447547917,-0.711467981,4.468404509,0.882629563,27.43493957,39.40886799,25.73333846,17.16261225,-3.485773338,-5.090277252,2.517565305,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016/7772.394000000016,7772.394,7772.394,1,entry_CORE112_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.221208898,19.96510045,7.86e-13,2961.633196,2909.19731,2.05e-10,2.02e-10,4872982166.0,4960684301.0,0.00020883,6.96e-05,25.29713788,1.287287231,0.052868547,3,1.7414460040593123,4.609974022651463,3.319921416054146,GAFF2_mod
1f79c6b9-dacc-417b-9b07-656c0979e3e4,entry_CORE2_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cncc([*])n1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cncc([*])n1,entry_CORE2_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,162.236,175.728,-1313992.674,-9.528104977,0.76486761,0.403371686,-0.143157822,-0.364315339,19.43840807,21.20992126,18.74344841,18.36185453,-2.078672032,-1.289029233,0.153306951,38,10,996/996/996/996/996/996/996/996/996/996,996,0,6195.037999999974/6195.037999999974/6195.037999999974/6195.037999999974/6195.037999999974/6195.037999999974/6195.037999999974/6195.037999999974/6195.037999999974/6195.037999999974,6195.038,6195.038,1,entry_CORE2_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.035427171,19.44922256,7.2e-12,3688.477645,3457.246608,3.21e-10,3.01e-10,3116091110.0,3324505011.0,0.000505968,0.000168656,15.52127855,1.071941901,0.052260488,6,1.5383378500437879,0.5620752132027805,2.4384252418773436,GAFF2_mod
3d2f7a8d-c4be-44a3-92d7-c4eab0d6f356,entry_CORE48_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2[nH]cc([*])c12,entry_CORE48_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,146.193,148.432,-1207505.012,-7.398241253,2.587467959,-2.344108886,2.304198068,0.563191792,17.50742191,20.24489861,18.60604931,13.67131783,0.603406211,-2.118944009,-1.054549832,47,10,995/995/995/995/995/995/995/995/995/995,995,0,6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992,6901.141,6901.141,1,entry_CORE48_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.239704577,16.23885571,7.96e-13,3652.426933,3369.62393,2.34e-10,2.16e-10,4271605843.0,4628173240.0,0.000520475,0.000173492,13.48304838,1.620230014,0.03867632,3,1.6721761508792872,3.3348703423934287,3.4164030935694685,GAFF2_mod
961edbd3-0c4f-47b8-8aed-6164b41b0b0c,entry_CORE32_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2ccc([*])cc12,entry_CORE32_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.297,213.36,-1575383.055,-7.771693752,1.699608145,-0.83160958,-0.910594404,-1.706882226,25.47621088,26.71665787,27.07114064,22.64083413,-2.669256107,1.97243996,3.190157624,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988,6208.277,6208.277,1,entry_CORE32_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.079890027,19.29300086,1.79e-12,3710.150364,3456.456124,2.77e-10,2.58e-10,3615837976.0,3879730332.0,0.00050091,0.00016697,18.25141811,1.255495505,0.059676122,6,1.6133123405630958,2.1057548754730706,2.8582722132131746,GAFF2_mod
cbad873d-dd34-4396-b1ee-5599e667cc2f,entry_CORE116_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE116_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.253,192.472,-1611150.439,-7.288433642,1.54116391,1.479499725,1.287309914,0.48302753,25.39697917,35.21132147,22.65166292,18.32795313,1.240817343,5.272865369,-2.137423155,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012,7291.431,7291.431,1,entry_CORE116_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.198282324,22.59779437,7.98e-13,3194.86494,3061.067174,2.32e-10,2.22e-10,4308811046.0,4496733214.0,0.000351361,0.00011712,26.84215457,1.250845152,0.044936482,3,1.710986768282904,2.019752916991498,3.1783208732391763,GAFF2_mod
96b7752f-7d86-4b88-ae99-e5a688040529,entry_CORE116_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE116_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,209.424,-1714422.934,-7.288587285,1.544746779,-1.373229009,-0.06020534,-1.383909008,27.25170103,37.18013249,21.96094305,22.61402756,4.134319638,3.300070874,-2.571049228,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003,6969.31,6969.31,1,entry_CORE116_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.180663276,22.11351162,6.92e-13,3209.214104,3143.429888,1.95e-10,1.91e-10,5139223883.0,5246069039.0,0.0002234,7.45e-05,37.29774254,1.252779729,0.041190088,4,1.6987668956256234,1.9505349872655917,3.138588694673518,GAFF2_mod
a026c4d0-bee8-457d-b2d6-6744b83dbc0b,entry_CORE151_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2oc3ncc([*])nc3c2n1,entry_CORE151_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.278,224.528,-2054278.299,-9.074955009,-0.169684578,0.679668743,-1.279935447,0.38343985,28.47089814,33.90139249,30.57554609,20.93575585,-7.06398988,-3.643901785,-0.87522407,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005,7686.966,7686.966,1,entry_CORE151_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.197247774,20.68302631,1.09e-12,3102.066043,2904.265581,2.94e-10,2.75e-10,3410244405.0,3641325116.0,0.000480716,0.000160239,26.31479348,1.142420256,0.032640827,5,1.6379163851047178,1.499069867373203,2.8251903405945065,GAFF2_mod
8d8f2e88-be9d-443c-a6ff-9e50971a53fb,entry_CORE90_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2cc3ccc([*])cc3cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2cc3ccc([*])cc3cc2n1,entry_CORE90_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,248.329,246.776,-2017952.91,-8.013492894,-0.425740453,-0.243493082,0.447012178,-0.02820686,34.32203645,48.31101674,29.22449942,25.4305932,3.104753888,-9.381937235,1.284643338,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6983.28200000001/6983.28200000001/6983.28200000001/6983.28200000001/6983.28200000001/6983.28200000001/6983.28200000001/6983.28200000001/6983.28200000001/6983.28200000001,6983.282,6983.282,1,entry_CORE90_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.120318682,21.61131671,8.26e-13,3316.844415,3188.288136,3e-10,2.88e-10,3333629695.0,3467928805.0,0.000379267,0.000126422,20.07860037,1.053108436,0.061114022,5,1.7096299905546593,0.5098081945332205,2.9759431406039245,GAFF2_mod
1e90f8ee-fbf5-4db3-b123-1809c7cecdb7,entry_CORE138_SC3_NON_LADDER,CH3,,[*]CCCC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,entry_CORE138_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,230.267,215.432,-2009307.23,-6.679396182,2.392332894,-0.370775838,0.89309714,0.940397795,24.58683541,28.90992016,24.76462583,20.08596025,1.804647112,1.363683953,-3.500588753,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7398.613999999991/7398.613999999991/7398.613999999991/7398.613999999991/7398.613999999991/7398.613999999991/7398.613999999991/7398.613999999991/7398.613999999991/7398.613999999991,7398.614,7398.614,1,entry_CORE138_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.253275469,23.31783096,7.31e-13,3104.55747,2936.071739,2.58e-10,2.44e-10,3881068400.0,4101580504.0,0.00042433,0.000141443,37.11387636,1.406417023,0.072452798,3,1.5902024827912535,1.348868131568703,2.935160959275467,GAFF2_mod
eae0641c-37ea-4732-9729-b996cb1b7e35,entry_CORE18_SC1_NON_LADDER,CH3,,[*]Cc1cnc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2ncc([*])cn12,entry_CORE18_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.138,121.224,-1143255.372,-8.321582414,0.566505631,0.869179424,-5.521755737,0.156442141,15.25488409,20.65121356,16.1811934,8.932245323,1.21874163,-0.881948872,-0.375127062,66,10,998/998/998/998/998/998/998/998/998/998,998,0,8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013,8685.178,8685.178,1,entry_CORE18_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.295085824,19.24104817,6.5e-13,2796.718437,2669.693642,2.57e-10,2.45e-10,3895505041.0,4080429184.0,0.000374592,0.000124864,19.81686365,1.390773344,0.029574889,1,1.6849176477428867,5.5919346771647875,3.2297208236754225,GAFF2_mod
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6b025871-7e80-4ca9-ad3d-245b83aee972,entry_CORE4_SC5_NON_LADDER,CH3,,[*]CCCCCc1cn(C)cc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cn(C)cc1[*],entry_CORE4_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,149.237,169.464,-1171729.22,-8.031013452,2.887238643,-1.629249867,0.910431875,-0.993985471,18.75864364,21.16596683,17.12755765,17.98240644,-1.83661434,0.464214618,-0.376361563,38,10,996/996/996/996/996/996/996/996/996/996,996,0,5701.075999999968/5701.075999999968/5701.075999999968/5701.075999999968/5701.075999999968/5701.075999999968/5701.075999999968/5701.075999999968/5701.075999999968/5701.075999999968,5701.076,5701.076,1,entry_CORE4_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.026618535,20.53480848,2.64e-12,4116.854839,3635.237039,3.4e-10,3e-10,2942596690.0,3331726794.0,0.000748329,0.000249443,30.56697878,1.386304916,0.054750365,5,1.5645607955933407,2.114556323367771,2.834155399107667,GAFF2_mod
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5fb4276b-9327-4551-999a-561699abf93f,entry_CORE39_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2ncc([*])nc12,entry_CORE39_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.138,120.928,-1143282.612,-8.540681912,0.715161032,-1.060354649,1.969550028,0.012615866,15.24623383,20.28831314,16.583813,8.866575359,-1.794445507,0.337044032,0.147957935,66,10,998/998/998/998/998/998/998/998/998/998,998,0,8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013,8685.178,8685.178,1,entry_CORE39_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.304736771,19.7215935,2.14e-13,2678.38054,2642.157012,1.89e-10,1.86e-10,5304300165.0,5376990798.0,0.000172328,5.74e-05,21.74971303,1.399807722,0.035672328,1,1.690988880045633,2.2368814127095886,3.2592511144379843,GAFF2_mod
6102d8e6-497e-4a73-b3e3-701d84d35ed9,entry_CORE41_SC0_NON_LADDER,CH3,,[*]c1cnn2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnn2ccc([*])nc12,entry_CORE41_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,117.111,104.736,-1039926.162,-8.590355312,0.530282524,-1.921538943,0.632858705,0.340008254,13.3120147,18.94058534,12.37446391,8.620994863,0.668623958,0.062550978,2.244974906,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029/9750.283000000029,9750.283,9750.283,1,entry_CORE41_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.383341351,21.15454551,3.98e-14,2398.10365,2377.123736,2.31e-10,2.29e-10,4391081124.0,4429882400.0,0.000149133,4.97e-05,18.76475066,1.148140988,0.0986353,0,1.7240344754722454,2.0514452619428973,3.12043586061686,GAFF2_mod
cf077dbb-e070-4b24-b3e3-4ba99dc6d102,entry_CORE31_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2ncc([*])nn12,entry_CORE31_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,173.219,171.584,-1452982.65,-7.96827488,0.142373605,0.825040916,0.867083138,0.325290707,20.93603347,21.86974349,25.1811177,15.75723923,-1.461053996,3.0651692,-2.736042056,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7132.048999999989/7132.048999999989/7132.048999999989/7132.048999999989/7132.048999999989/7132.048999999989/7132.048999999989/7132.048999999989/7132.048999999989/7132.048999999989,7132.049,7132.049,1,entry_CORE31_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.182400293,18.81211627,9.41e-13,3169.430136,2987.754353,2.55e-10,2.4e-10,3922956230.0,4161414115.0,0.000427297,0.000142432,19.21465117,1.083154407,0.043637321,4,1.6404726915911185,1.2402982404803313,2.774305058856209,GAFF2_mod
b7cd56e4-4665-4f1b-9a4a-050d9a48e338,entry_CORE109_SC1_NON_LADDER,CH3,,[*]Cc1ccc2nn3ccc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2nn3ccc([*])nc3c2n1,entry_CORE109_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.186,161.032,-1588938.911,-8.053005919,0.246246589,2.143737186,0.793586231,-0.688193581,22.8899138,33.70793356,21.2892748,13.67253303,-5.287271879,-0.368168289,-4.162768951,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026,9139.37,9139.37,1,entry_CORE109_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.297986995,21.04788234,3.05e-13,2547.878602,2517.30011,2.29e-10,2.26e-10,4395615381.0,4447293844.0,0.000171244,5.71e-05,23.59598957,1.201717664,0.021404735,1,1.7597251555605684,2.3872575549365402,3.298350287112667,GAFF2_mod
709e7686-67a3-4ac3-afad-e2ff7ed2eb5c,entry_CORE134_SC0_NON_LADDER,CH3,,[*]c1ccc2nc3ncc([*])cn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2nc3ncc([*])cn3c2n1,entry_CORE134_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.159,144.192,-1485745.747,-8.537560629,-0.131026744,-0.831352012,3.252373665,-0.056457927,20.16063367,30.94808416,19.31329739,10.22051947,1.430439698,1.580821449,0.125923007,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038,9783.292,9783.292,1,entry_CORE134_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.317178238,20.90992163,7.51e-14,2402.540571,2361.522396,3.25e-10,3.2e-10,3077666828.0,3131075645.0,0.000241607,8.05e-05,22.39911325,1.156159242,0.021936872,0,1.7280951331909244,3.3574198608698196,3.1424720313581584,GAFF2_mod
b46dd674-128f-4b1e-824b-5323f72a6f5e,entry_CORE118_SC0_NON_LADDER,CH3,,[*]c1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE118_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.156,138.768,-1353473.372,-7.625882556,1.839150674,0.481579232,1.037168065,0.470563261,18.50610548,27.04461992,16.83596228,11.63773424,-0.282126556,-0.427473977,3.063425596,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066,9029.118,9029.118,1,entry_CORE118_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.344748216,40.27104706,1.29e-13,2559.94203,2536.33957,2.12e-10,2.1e-10,4708063813.0,4751831677.0,0.000149758,4.99e-05,132.4536615,1.367906273,0.055891013,0,1.7431689295529327,1.236554056381082,3.406544189958717,GAFF2_mod
92c18bcd-9b4e-464f-8df1-8cf60394a760,entry_CORE59_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1COC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1COC2NCC([*])C12,entry_CORE59_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.333,230.64,-1682254.71,-8.943574865,2.520361943,2.701535862,-0.75130687,-0.588186215,23.82243901,26.04034466,25.23042638,20.19654598,0.242957469,-0.108866111,-1.206287228,26,10,996/996/996/996/996/996/996/996/996/996,996,0,5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955/5472.727999999955,5472.728,5472.728,1,entry_CORE59_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.024072475,15.3447573,1.49e-12,4015.564964,3802.428773,2.87e-10,2.71e-10,3489873636.0,3685493446.0,0.000456366,0.000152122,8.936981679,1.278799642,0.047946273,7,1.4997250629776309,2.8650865693897116,2.527974906523259,GAFF2_mod
5d2ec06f-4987-46dd-97c2-566490891569,entry_CORE132_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE132_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,160.744,-1449817.029,-6.9614541,2.537798056,1.953967772,3.449276354,-0.137183218,20.1189284,23.83508381,22.04560977,14.47609161,-1.351262629,-4.170081573,0.788536996,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006,7734.205,7734.205,1,entry_CORE132_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.361724121,16.58771276,3.1e-13,3040.933174,3027.081626,1.3e-10,1.29e-10,7714478709.0,7749446667.0,8.87e-05,2.96e-05,17.23651768,1.84081824,0.056299344,2,1.7409013125737947,3.9666505587937806,3.871555620121161,GAFF2_mod
04dccf47-9a04-4582-b46b-62e93d169dc6,entry_CORE106_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2oc3ncc([*])nc3c2n1,entry_CORE106_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.224,190.88,-1847734.631,-9.105896136,-0.191910606,1.040351032,-0.312856421,-0.7949431,24.94251444,35.71065143,16.17866707,22.93822481,-3.735219506,-0.452200385,2.179553066,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8479.030000000019/8479.030000000019/8479.030000000019/8479.030000000019/8479.030000000019/8479.030000000019/8479.030000000019/8479.030000000019/8479.030000000019/8479.030000000019,8479.03,8479.03,1,entry_CORE106_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.242986714,19.89227924,8.24e-13,2961.518992,2763.059326,2.99e-10,2.79e-10,3344978763.0,3585066688.0,0.000495355,0.000165118,20.90696279,1.093238585,0.025952711,3,1.6624819126283807,1.3461589587348162,2.857084694816519,GAFF2_mod
43911296-6a8b-42a1-899e-1fac66710c98,entry_CORE26_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2ccc([*])cc2c1,entry_CORE26_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.32,227.232,-1633364.937,-8.17870974,0.864661753,-0.275724726,-0.23131737,0.099315048,27.9917604,29.16291613,31.93011192,22.88225316,5.257325383,4.899145199,0.164522679,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6129.349999999992/6129.349999999992/6129.349999999992/6129.349999999992/6129.349999999992/6129.349999999992/6129.349999999992/6129.349999999992/6129.349999999992/6129.349999999992,6129.35,6129.35,1,entry_CORE26_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.038762216,24.98289501,1.42e-12,3709.110214,3370.812808,3.49e-10,3.17e-10,2870941383.0,3158164876.0,0.000638582,0.000212861,45.50483647,1.048105486,0.033624484,6,1.614458187205648,0.37335683862858904,2.6545807242353474,GAFF2_mod
b61ed13d-4647-4eab-b5ee-1e5aedebdee1,entry_CORE33_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]c2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]c2ncc([*])cc12,entry_CORE33_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.312,225.224,-1720803.341,-8.164093958,1.207102833,0.288218125,-1.649861369,-0.327297226,26.35805204,26.76134517,30.4493379,21.86347306,-0.09157263,4.197884438,3.059806466,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981,6245.118,6245.118,1,entry_CORE33_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.088393628,19.18107616,1.13e-12,3911.816652,3652.309428,2.69e-10,2.51e-10,3719074448.0,3983022045.0,0.000502785,0.000167595,23.36354319,1.271929809,0.04634104,7,1.5904286676698496,1.7065273799867275,2.801393155946093,GAFF2_mod
c3cb671c-9960-440d-9ee3-f797fff42490,entry_CORE41_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnn2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnn2ccc([*])nc12,entry_CORE41_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.3,221.896,-1762851.358,-8.314785042,0.512110049,-0.607280469,1.743298084,-0.129412913,25.48051269,22.84501908,30.64734054,22.94917846,-1.106928713,-2.794748034,-1.54832094,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998,6489.07,6489.07,1,entry_CORE41_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.110491668,21.12864111,1.5e-12,3738.903398,3353.166122,3.19e-10,2.86e-10,3141001609.0,3501778169.0,0.000674109,0.000224703,29.93613486,1.182876306,0.03971629,7,1.577288948166378,1.8505743648278707,2.6707167320078,GAFF2_mod
ed4cdd8a-371a-4f61-8270-bbdab4b797a0,entry_CORE21_SC2_NON_LADDER,CH3,,[*]CCc1coc2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2[nH]cc([*])c12,entry_CORE21_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,133.15,128.712,-1156382.425,-7.790086798,2.798388623,1.100466063,-0.10949268,-0.270495998,14.90913255,17.89622859,16.30756252,10.52360653,-1.214337181,-1.161384466,-0.360683844,58,10,994/994/994/994/994/994/994/994/994/994,994,0,7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014,7752.77,7752.77,1,entry_CORE21_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.301631171,17.53131386,7.63e-13,3061.999165,2912.147668,1.99e-10,1.89e-10,5036095453.0,5292279133.0,0.000358142,0.000119381,20.11876942,1.617112118,0.023505818,2,1.656572989437196,1.1385000165666745,3.361346187332889,GAFF2_mod
df61eabf-31a9-4fab-b935-3bcfcaab6c86,entry_CORE14_SC2_NON_LADDER,CH3,,[*]CCc1coc2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2ccc([*])cc12,entry_CORE14_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.173,143.12,-1214441.443,-8.376290901,1.419239638,0.980597031,0.337224643,0.276401462,17.43791347,21.55876354,18.56128535,12.19369154,-1.775878128,0.63518006,2.455957653,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7527.06600000003/7527.06600000003/7527.06600000003/7527.06600000003/7527.06600000003/7527.06600000003/7527.06600000003/7527.06600000003/7527.06600000003/7527.06600000003,7527.066,7527.066,1,entry_CORE14_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.178251651,17.85158755,2.95e-13,2941.341058,2821.174585,2.49e-10,2.38e-10,4025437726.0,4196715394.0,0.0003421,0.000114033,16.11353699,1.065589734,0.040710027,2,1.6382233419576404,1.0731676314761966,2.74936545213486,GAFF2_mod
f9b03a56-c64d-42d5-a2b2-fcdedd369e0b,entry_CORE46_SC1_NON_LADDER,CH3,,[*]Cc1coc2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2ccc([*])n12,entry_CORE46_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,119.123,111.832,-1053101.336,-7.706794121,2.489736956,2.745782727,0.800661516,0.069813045,13.22501944,16.42164917,14.55745764,8.695951511,-0.834239067,0.210120267,-0.050317592,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029,8487.803,8487.803,1,entry_CORE46_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.303453911,16.24776612,4.89e-13,2737.415187,2671.733062,2.39e-10,2.34e-10,4180581481.0,4283354142.0,0.000261197,8.71e-05,12.99260326,1.127860947,0.026949376,1,1.650660019682557,2.8609885543893996,2.852539447578419,GAFF2_mod
4b197286-6c34-49cd-af87-46aec6874724,entry_CORE170_SC0_NON_LADDER,CH3,,[*]c1ccc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2c(c1)Cc1cc([*])ccc1C2,entry_CORE170_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,178.234,176.768,-1420502.849,-8.914590416,1.687473754,0.026672108,-0.008018217,-0.321459803,23.2249931,30.38018143,24.16562022,15.12917766,0.168779041,1.276167006,-0.214412468,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7337.664000000044/7337.664000000044/7337.664000000044/7337.664000000044/7337.664000000044/7337.664000000044/7337.664000000044/7337.664000000044/7337.664000000044/7337.664000000044,7337.664,7337.664,1,entry_CORE170_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.065251732,27.60640436,2.52e-13,2996.82835,2989.379888,3.46e-10,3.45e-10,2899392640.0,2906442585.0,9.07e-05,3.02e-05,37.21271481,1.036853409,0.066987715,0,1.617549146537994,0.3226640638401208,2.653318650465793,GAFF2_mod
bb7f849e-a571-43e0-bdc4-b68bd36d88d5,entry_CORE6_SC4_NON_LADDER,CH3,,[*]CCCCC1CNCC([*])C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CNCC([*])C1,entry_CORE6_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,139.242,163.776,-1074817.964,-8.491781926,2.877192858,0.605490996,0.671160808,0.875259912,17.02306685,20.16080669,15.93655983,14.97183404,0.10972645,-0.593577969,0.511975247,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952,5182.024,5182.024,1,entry_CORE6_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.98694547,21.35478742,3.14e-12,4603.862104,4083.221152,4.29e-10,3.8e-10,2333003712.0,2630096089.0,0.000855954,0.000285318,24.30128925,1.779248308,0.02818786,4,1.5207335122351573,1.2582353078762862,3.0918787232350775,GAFF2_mod
889e41f5-aaf9-4b7c-99b7-245669a61fb9,entry_CORE110_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2cc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2cc3ccc([*])cn3c2c1,entry_CORE110_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,269.968,-2124358.832,-7.376273675,0.435394867,-0.704736009,1.87431929,2.896003272,34.49604814,33.1325063,40.56013161,29.7955065,9.44683486,-3.454097543,3.608175813,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994,6639.37,6639.37,1,entry_CORE110_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.115154254,17.59643938,1.28e-12,3585.561238,3347.93357,2.84e-10,2.65e-10,3529117093.0,3779156078.0,0.000499945,0.000166648,19.12977281,1.191311211,0.096980825,7,1.6552131607305969,3.5208749757243667,2.9310418184557725,GAFF2_mod
eabe0e4e-cdcd-4709-a71b-a7e87dead0af,entry_CORE144_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2c1Cc1nc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2c1Cc1nc([*])ccc1C2,entry_CORE144_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,267.372,272.52,-2179708.603,-8.32081817,1.224940707,-0.283888173,-0.468451523,0.997711906,31.11241264,31.24464867,30.4049231,31.68766617,-4.152347799,-4.999575313,0.56585677,24,10,992/992/992/992/992/992/992/992/992/992,992,0,6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999,6446.998,6446.998,1,entry_CORE144_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.098887329,18.62432171,2.15e-12,3493.687257,3317.404442,2.76e-10,2.62e-10,3625041053.0,3817599440.0,0.000421724,0.000140575,17.83476485,1.072591731,0.027614673,7,1.5583440372922162,1.1381864397120756,2.5010278695642043,GAFF2_mod
e777442b-a374-40cc-962e-6c91e2e2a9ec,entry_CORE137_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2cc3ccc([*])cc3cc2c1,entry_CORE137_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,232.326,238.144,-1830420.69,-7.498150372,0.106744687,-0.410218796,0.038433612,-0.008501658,34.08684462,50.84314742,30.19920804,21.21817838,-2.718016027,5.992395015,-0.739187827,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6767.524000000018/6767.524000000018/6767.524000000018/6767.524000000018/6767.524000000018/6767.524000000018/6767.524000000018/6767.524000000018/6767.524000000018/6767.524000000018,6767.524,6767.524,1,entry_CORE137_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.103617514,22.42236082,1.11e-12,3274.859833,3192.034036,2.55e-10,2.49e-10,3922234949.0,4024019723.0,0.000278464,9.28e-05,16.99558236,1.049695855,0.046464372,4,1.7525662608385637,0.41210299842612785,3.1211843536296646,GAFF2_mod
124aa70f-6622-4ddc-bdaa-a5090a14aabd,entry_CORE110_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2cc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2cc3ccc([*])cn3c2c1,entry_CORE110_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,236.56,-1917808.35,-7.37675218,0.434540773,0.26042002,2.520461155,2.553734604,31.4236133,37.88418702,31.49615271,24.89050018,-8.800910351,2.312797855,5.038818618,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003,6883.292,6883.292,1,entry_CORE110_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.150840865,19.3740028,8.49e-13,3336.978511,3136.631828,2.57e-10,2.42e-10,3890618985.0,4138442046.0,0.000444239,0.00014808,23.43460284,1.187641899,0.042700376,5,1.698876998219336,3.597513509126515,3.0738249540787415,GAFF2_mod
c0531080-2696-4b80-b39e-cd04fe557e36,entry_CORE128_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE128_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.199,158.304,-1404423.375,-7.174255141,1.469679452,0.129987833,-2.291197537,0.332045253,21.89601474,31.33604052,21.85048437,12.50151931,-1.315820314,2.222726554,-1.666678662,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032,7935.423,7935.423,1,entry_CORE128_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.254077501,18.52856315,8.08e-13,3310.660971,3100.794511,2.5e-10,2.34e-10,4002816126.0,4271733496.0,0.000467649,0.000155883,22.6764917,1.349830249,0.031000592,1,1.7608134470645174,2.3187792133626557,3.450294244363228,GAFF2_mod
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782fed5a-0b33-4e8e-b70a-9a8642c54677,entry_CORE0_SC4_NON_LADDER,CH3,,[*]CCCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cccc([*])c1,entry_CORE0_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.206,150.504,-1023197.6,-9.01244518,1.925544047,0.218841425,-0.086234328,0.003201051,17.27599694,19.81368312,16.52735559,15.48695211,-2.036294972,1.225101863,1.351545565,45,10,998/998/998/998/998/998/998/998/998/998,998,0,5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988,5979.34,5979.34,1,entry_CORE0_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.006180134,20.83842492,4.7e-12,3791.786625,3505.330424,3.51e-10,3.24e-10,2851470211.0,3084449269.0,0.000580126,0.000193375,28.06514148,1.06790256,0.038371127,4,1.5775948893946223,0.2352406753713031,2.556708195044031,GAFF2_mod
77920cbc-0ece-457c-a0a8-3251966f50fd,entry_CORE121_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2nc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2nc3occ([*])c3n2c1,entry_CORE121_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,240.306,235.056,-2015223.68,-7.635047597,0.839046253,3.797744191,-1.000506355,1.986650858,28.87405893,29.12105256,36.30086853,21.2002557,-5.577403871,2.235115969,1.82402105,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997/6998.943999999997,6998.944,6998.944,1,entry_CORE121_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.184322015,16.39243406,1.19e-12,3448.955123,3113.536729,2.97e-10,2.68e-10,3372900969.0,3735074810.0,0.000625517,0.000208506,9.33972739,1.208485951,0.030773697,6,1.637050482144756,4.401210690055835,2.888420232090378,GAFF2_mod
6f907468-d979-4d1a-836f-3f013b30728a,entry_CORE36_SC0_NON_LADDER,CH3,,[*]c1cnc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2ccc([*])nn12,entry_CORE36_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,117.111,104.808,-1039916.858,-8.630264784,0.375834233,-2.077785071,-0.702361927,-0.322213102,13.3862808,19.11945132,11.94762507,9.091765993,0.628990226,-0.154282398,2.581170669,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027/9750.283000000027,9750.283,9750.283,1,entry_CORE36_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.335207541,17.77535196,6.03e-14,2409.907887,2389.796127,2.66e-10,2.64e-10,3752847929.0,3784427689.0,0.000154379,5.15e-05,14.24180035,1.137454293,0.055487264,0,1.696460156300938,2.216827544232995,3.015431354916603,GAFF2_mod
c9774a7b-725e-4902-93d8-b83e5e300abd,entry_CORE91_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2cc3ccc([*])nc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2cc3ccc([*])nc3nc12,entry_CORE91_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.198,164.872,-1546890.804,-8.031530808,0.164582755,-0.81257579,5.048847108,-2.166772645,23.37935606,35.16114228,21.35931116,13.61761475,-3.000285914,0.46003694,-3.961614507,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035,8546.376,8546.376,1,entry_CORE91_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.261025086,20.80226084,9.51e-13,3088.96575,2801.386338,3.22e-10,2.92e-10,3107685993.0,3426199252.0,0.000622764,0.000207588,24.77578852,1.561874909,0.036420063,1,1.7574074932397217,5.553921158026497,3.650356006295122,GAFF2_mod
2ce7e524-e5f9-44db-971e-06a6f89cf9ec,entry_CORE128_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE128_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.334,242.696,-1920885.774,-7.532336496,1.322271915,0.623795149,-1.7944191,-0.32401472,30.42725699,34.89454443,35.734886,20.65234053,4.805619967,1.351114139,-0.294202443,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994,6703.422,6703.422,1,entry_CORE128_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.1372771,17.25810543,9.82e-13,3441.861262,3307.033277,2.19e-10,2.11e-10,4561199969.0,4747198538.0,0.000334712,0.000111571,14.10357576,1.19101504,0.042396969,6,1.6534083400166226,1.9271859882059699,2.9247741788365236,GAFF2_mod
77a4d680-8104-4532-a3b1-4a5766ad23df,entry_CORE6_SC2_NON_LADDER,CH3,,[*]CCC1CNCC([*])C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1CNCC([*])C1,entry_CORE6_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,111.188,130.064,-868252.451,-8.528338842,2.81738825,-0.712780958,-0.736253868,-0.625209289,13.36166333,15.05659021,13.22803317,11.80036661,-0.3327314,0.198585441,0.151141434,47,10,995/995/995/995/995/995/995/995/995/995,995,0,5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956,5255.906,5255.906,1,entry_CORE6_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.024647825,19.66345785,9.03e-13,4528.444915,4288.414773,2.31e-10,2.19e-10,4338554925.0,4577511355.0,0.000429511,0.00014317,17.74420365,1.580754639,0.052893023,2,1.5335185420542932,1.2004220538145094,2.9324337578243247,GAFF2_mod
d6fa0071-eb80-4f43-8c06-0c6b39126b02,entry_CORE154_SC0_NON_LADDER,CH3,,[*]c1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE154_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.159,143.688,-1485756.453,-8.850130109,0.072556064,-1.467179134,0.272769532,3.405256588,20.22164586,31.37152505,10.20197494,19.09143759,-1.39294227,1.12749761,0.36758143,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038,9783.292,9783.292,1,entry_CORE154_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.276241012,20.89062425,5.99e-13,2480.133072,2366.977813,5.73e-10,5.47e-10,1747406285.0,1830633933.0,0.000524543,0.000174848,21.95176984,1.342216529,0.058911164,0,1.7014952152995921,3.717901324531071,3.2373024966874056,GAFF2_mod
217e379e-de8d-4ecd-a7eb-60c9a8be786c,entry_CORE127_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE127_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,256.168,-2076390.663,-7.924924197,1.270956334,1.724567216,0.076188513,1.079877808,31.12061842,37.94270938,30.696263,24.72288287,-5.380006609,4.5201041,0.038876947,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE127_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.116610125,18.22648989,1.36e-12,3483.199044,3277.763243,3.14e-10,2.96e-10,3181471926.0,3380848122.0,0.00048981,0.00016327,16.6186684,1.178508482,0.05595552,7,1.6084653381318945,2.036190770096463,2.7656692259717497,GAFF2_mod
beac2ab0-7360-4ecc-813e-ff4e77633533,entry_CORE36_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2ccc([*])nn12,entry_CORE36_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.246,188.408,-1556302.642,-8.316069276,0.399781747,0.467443102,1.861833175,0.781320648,22.23601389,24.03803869,26.63843314,16.03156985,-1.511523178,1.227734011,1.841314991,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985,6958.172,6958.172,1,entry_CORE36_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.152722012,18.49352476,1.63e-12,3688.030501,3117.544372,3.76e-10,3.18e-10,2659388614.0,3145246873.0,0.000906329,0.00030211,13.09484702,1.115312565,0.047069443,5,1.606959139816251,2.0725317319957015,2.6976302420389855,GAFF2_mod
aa72fec7-b0d1-49ef-8c5f-902e9ac0d6bb,entry_CORE120_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2cc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2cc3occ([*])c3n2c1,entry_CORE120_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.291,222.928,-1869783.785,-7.080350181,1.132496342,-1.725016829,-1.484457771,0.354514636,28.83181741,34.04984348,23.66932801,28.77628075,6.498280804,5.661698947,0.523963742,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007,7014.091,7014.091,1,entry_CORE120_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.180000393,18.56915047,8.07e-13,3293.74835,3050.635285,2.64e-10,2.45e-10,3788284572.0,4090016623.0,0.000502066,0.000167355,16.37540897,1.061314964,0.043689337,5,1.6870123481634725,2.303253907269825,2.907325626856033,GAFF2_mod
2f56f86c-5047-44f6-9938-76abc7803e59,entry_CORE132_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE132_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,213.284,211.264,-1759638.132,-6.984847502,2.516935373,2.66105994,3.08275294,0.682674216,25.28795501,25.98863173,26.300251,23.57498229,-0.026934064,4.382625981,-2.713326515,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885,6855.158,6855.158,1,entry_CORE132_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.246341367,17.09480502,4.33e-13,3894.071072,3496.365325,2.07e-10,1.86e-10,4837878856.0,5387187778.0,0.000583186,0.000194395,16.8393563,1.430888959,0.028779981,5,1.6681953093934054,4.129243245262098,3.2137645492821596,GAFF2_mod
590c8e20-b563-45b4-ae5c-20d3d35dd7cb,entry_CORE92_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2cc3[nH]cc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2cc3[nH]cc([*])cc3nc12,entry_CORE92_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.291,219.616,-1814436.661,-6.497309733,-0.444415341,5.904089408,3.001230566,0.213914913,32.92375992,42.12801513,25.31603147,31.32723315,11.73240641,-5.254638201,-5.799032382,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011,7143.382,7143.382,1,entry_CORE92_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.162911832,18.37265736,1.03e-12,3139.48802,3074.716163,2.38e-10,2.33e-10,4197456363.0,4285829814.0,0.000244345,8.14e-05,22.15557167,1.274530681,0.069407841,4,1.817935711660015,6.626568964249468,3.579420932728805,GAFF2_mod
8e0885dc-0aa7-4449-b023-bf27fbe68caa,entry_CORE64_SC2_NON_LADDER,CH3,,[*]CCC1CCC2CCC([*])CC2C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1CCC2CCC([*])CC2C1,entry_CORE64_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,164.292,190.048,-1236137.058,-10.04100893,2.934561208,-0.033170475,-0.008708211,0.029495883,20.34643808,24.09613662,19.83314962,17.11002801,0.629535741,-0.149031991,0.297526691,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5123.121999999957/5123.121999999957/5123.121999999957/5123.121999999957/5123.121999999957/5123.121999999957/5123.121999999957/5123.121999999957/5123.121999999957/5123.121999999957,5123.122,5123.122,1,entry_CORE64_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.952527122,19.75799924,8.47e-13,4202.081724,4035.950297,3.05e-10,2.93e-10,3285785839.0,3420678464.0,0.000400845,0.000133615,19.08971291,1.016367802,0.089226368,2,1.5069462227789652,0.045234063099569496,2.2872547203477906,GAFF2_mod
9b3ce2c6-2451-4200-a71d-259665af13c7,entry_CORE14_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2ccc([*])cc12,entry_CORE14_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.254,193.168,-1524260.61,-8.354055268,1.370277446,0.922743815,-0.221768493,0.331832458,22.59691449,24.50353018,26.23663701,17.05057628,-1.426575485,2.852155174,0.919097325,35,10,988/988/988/988/988/988/988/988/988/988,988,0,6548.959999999997/6548.959999999997/6548.959999999997/6548.959999999997/6548.959999999997/6548.959999999997/6548.959999999997/6548.959999999997/6548.959999999997/6548.959999999997,6548.96,6548.96,1,entry_CORE14_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.106527652,19.52915875,2.45e-12,3364.141948,3220.706578,2.73e-10,2.62e-10,3657735853.0,3820606906.0,0.000380254,0.000126751,21.1710469,1.079449589,0.034206162,5,1.5925279213501118,1.005360727694576,2.615594769279708,GAFF2_mod
58fedc0d-390c-4dd3-8c1f-8529a8e4b7f0,entry_CORE23_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ccc([*])cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ccc([*])cc2n1,entry_CORE23_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.215,169.312,-1407806.082,-9.059332822,0.047977784,0.279823806,0.425788653,-0.015660385,21.65144305,29.97079861,20.39407255,14.58945798,-0.659078014,3.410021794,0.469668696,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011,7349.315,7349.315,1,entry_CORE23_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.147690398,19.86258263,8.32e-13,3190.442707,3056.986027,2.97e-10,2.85e-10,3364392519.0,3511211827.0,0.000389507,0.000129836,22.44249229,1.062561912,0.038102604,3,1.6579447991230336,0.5097475719277418,2.8113428689391164,GAFF2_mod
5305f555-28df-4b9b-88bf-1ed186922597,entry_CORE20_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnn2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnn2ncc([*])nc12,entry_CORE20_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.234,184.416,-1598357.653,-8.799785134,-0.189765903,-1.187912466,1.541296054,-1.128580003,21.4933885,22.59625178,26.02847587,15.85543785,1.687796774,0.941452073,-2.356960134,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7182.96199999998/7182.96199999998/7182.96199999998/7182.96199999998/7182.96199999998/7182.96199999998/7182.96199999998/7182.96199999998/7182.96199999998/7182.96199999998,7182.962,7182.962,1,entry_CORE20_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.183370075,19.57660857,8.1e-13,3373.360622,3222.849438,2.22e-10,2.12e-10,4498009433.0,4707556082.0,0.000362448,0.000120816,18.10480466,1.161748096,0.032829631,5,1.597290102617365,2.249538258426749,2.713083767919392,GAFF2_mod
7b5f053b-2b1e-4e0c-b6da-c3319df2e23c,entry_CORE15_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cn2cc([*])nc2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cn2cc([*])nc2[nH]1,entry_CORE15_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,189.262,194.368,-1559492.081,-7.782834139,2.429604811,-1.245201569,1.141119334,-3.790511604,22.10614262,25.29827008,17.42966706,23.59049071,-1.592749972,1.824058858,-2.964184791,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6464.977999999974/6464.977999999974/6464.977999999974/6464.977999999974/6464.977999999974/6464.977999999974/6464.977999999974/6464.977999999974/6464.977999999974/6464.977999999974,6464.978,6464.978,1,entry_CORE15_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.144454242,21.63445859,8.3e-13,3777.384294,3528.41295,2.33e-10,2.17e-10,4301475263.0,4604613871.0,0.000469576,0.000156525,33.62270823,1.357461598,0.041381243,6,1.589418713408949,4.149778126831279,2.8837134445345587,GAFF2_mod
d65b58d2-ee74-4aed-b476-6eecdcbd01f1,entry_CORE98_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]c2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]c2cc3ncc([*])c3cc2c1,entry_CORE98_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,269.672,-2124290.993,-6.916661962,-0.497417826,-6.459799697,2.365158623,4.831580442,37.08373133,44.35738373,33.42444265,33.46936761,-5.601097426,-13.16711601,5.037812374,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994/6639.369999999994,6639.37,6639.37,1,entry_CORE98_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.120725649,19.18560701,1.32e-12,3655.978531,3286.194233,3.5e-10,3.14e-10,2861558134.0,3183649917.0,0.000693704,0.000231235,20.34138162,1.302966097,0.064903078,7,1.7237983795189171,8.406375973321051,3.274446950232045,GAFF2_mod
3738bb2a-32b1-4961-882b-ae778bdae06d,entry_CORE52_SC3_NON_LADDER,CH3,,[*]CCCC1COC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1COC2CCC([*])CC12,entry_CORE52_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.264,183.36,-1330394.668,-9.2938308,2.618247492,-0.722997892,-1.189001561,1.157076304,18.82423216,20.9730576,17.6575145,17.84212438,-0.176495542,0.93331856,-0.578195937,33,10,998/998/998/998/998/998/998/998/998/998,998,0,5516.781999999962/5516.781999999962/5516.781999999962/5516.781999999962/5516.781999999962/5516.781999999962/5516.781999999962/5516.781999999962/5516.781999999962/5516.781999999962,5516.782,5516.782,1,entry_CORE52_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.031385717,17.66520605,1.78e-12,4000.536419,3828.191411,2.44e-10,2.34e-10,4101321422.0,4284729865.0,0.000379426,0.000126475,18.40452815,1.304496344,0.042449878,3,1.500896106939525,1.8097724269021176,2.5571854678262222,GAFF2_mod
339fb978-99b9-46aa-acff-b705b1cea130,entry_CORE106_SC2_NON_LADDER,CH3,,[*]CCc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2oc3ncc([*])nc3c2n1,entry_CORE106_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.197,174.176,-1744459.982,-9.112491448,-0.186973528,-1.074918605,0.931650898,0.070180699,23.19543094,34.02365658,22.26911765,13.2935186,-1.58719468,-2.973855103,-0.09631297,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029/8903.935000000029,8903.935,8903.935,1,entry_CORE106_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.260846163,20.30882552,7.48e-13,2692.508224,2603.756861,2.65e-10,2.56e-10,3784107447.0,3912093036.0,0.000313797,0.000104599,22.12150771,1.085158492,0.050381029,2,1.6712880644703958,1.4242010860940533,2.8783622864412015,GAFF2_mod
427802e8-b925-483f-901f-3da752d650da,entry_CORE39_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]c2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]c2ncc([*])nc12,entry_CORE39_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.246,188.208,-1556374.46,-8.523965966,0.678822914,0.280224387,-1.812098026,-1.184103442,22.25469464,23.59827313,25.17417952,17.99163128,2.674970736,-2.123643982,1.7705749,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6958.171999999986/6958.171999999986/6958.171999999986/6958.171999999986/6958.171999999986/6958.171999999986/6958.171999999986/6958.171999999986/6958.171999999986/6958.171999999986,6958.172,6958.172,1,entry_CORE39_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.162825206,18.13740284,1.25e-12,3734.998921,3349.451048,3e-10,2.69e-10,3339416341.0,3722157477.0,0.000667691,0.000222564,16.96569938,1.362856676,0.026468406,5,1.6142080172169557,2.182733589849863,2.9685241988474953,GAFF2_mod
bacd549e-c6c9-4373-8d8b-abdb04b3c32a,entry_CORE128_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE128_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.361,259.776,-2024156.773,-7.54631048,1.306648524,0.634539732,-1.673546691,-0.07822209,32.43223857,38.1340067,25.20776849,33.9549405,-4.873644387,5.753592391,1.232321572,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999,6339.095,6339.095,1,entry_CORE128_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117654245,16.55010749,1.25e-12,3520.570826,3418.021084,2.53e-10,2.45e-10,3960012267.0,4079024862.0,0.000310357,0.000103452,14.12075999,1.201456541,0.026677051,7,1.6445703494020412,1.7915127389465166,2.9060681751323516,GAFF2_mod
cfb90410-b347-470c-8a01-c00b0a325ebf,entry_CORE42_SC3_NON_LADDER,CH3,,[*]CCCc1coc2occ([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1coc2occ([*])c12,entry_CORE42_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,148.161,142.16,-1311798.024,-8.275364778,2.434701046,-0.967114166,-1.494303946,-0.017930607,15.70687495,17.26107314,15.44263235,14.41691937,0.609270605,2.834010106,-1.586222643,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7734.442000000015/7734.442000000015/7734.442000000015/7734.442000000015/7734.442000000015/7734.442000000015/7734.442000000015/7734.442000000015/7734.442000000015/7734.442000000015,7734.442,7734.442,1,entry_CORE42_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.269934711,17.22016037,2.33e-12,3398.144395,2941.789806,3.67e-10,3.17e-10,2761615266.0,3178935461.0,0.000838152,0.000279384,16.3939181,1.124601107,0.03218142,3,1.594600386654309,1.7800493250964804,2.6673515001180714,GAFF2_mod
a05ed11b-6f41-487a-9b3f-48f347993103,entry_CORE16_SC5_NON_LADDER,CH3,,[*]CCCCCc1con2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1con2ccc([*])c12,entry_CORE16_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,175.231,179.344,-1466065.678,-7.646700022,2.147506766,1.121819038,-1.049739818,-0.497132042,20.51841759,21.42271143,21.25966045,18.8728809,-1.858493971,-2.269861067,-0.560373696,38,10,996/996/996/996/996/996/996/996/996/996,996,0,6688.847999999988/6688.847999999988/6688.847999999988/6688.847999999988/6688.847999999988/6688.847999999988/6688.847999999988/6688.847999999988/6688.847999999988/6688.847999999988,6688.848,6688.848,1,entry_CORE16_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158352717,17.18720095,1.58e-12,3433.282387,3184.273717,2.58e-10,2.39e-10,3885939563.0,4185231373.0,0.000494254,0.000164751,14.75727313,1.096797942,0.041178749,5,1.600091295847241,1.6147977912720244,2.657090097046103,GAFF2_mod
43f48230-e24f-4135-9a51-5f7046ae4a16,entry_CORE103_SC1_NON_LADDER,CH3,,[*]Cc1ccc2cn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2cn3ccc([*])cc3c2c1,entry_CORE103_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,179.222,173.04,-1462563.249,-6.818050646,1.077534217,-1.567073003,-0.245965786,-0.146497932,25.78507508,37.72995724,14.0872517,25.5380163,3.283019801,4.894492547,-2.096923096,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7736.616000000045/7736.616000000045/7736.616000000045/7736.616000000045/7736.616000000045/7736.616000000045/7736.616000000045/7736.616000000045/7736.616000000045/7736.616000000045,7736.616,7736.616,1,entry_CORE103_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.176296311,20.37329581,2.92e-13,2938.448073,2932.395758,2.95e-10,2.95e-10,3389816748.0,3396798444.0,8.37e-05,2.79e-05,26.61810842,1.225182884,0.052137723,1,1.7985418921298941,1.5930092933483824,3.4599358217461798,GAFF2_mod
8baa20ed-4a1b-4e3b-b604-fcb7ef6e669f,entry_CORE103_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2cn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2cn3ccc([*])cc3c2c1,entry_CORE103_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,235.33,240.264,-1875656.577,-6.839984537,1.029203137,-1.410953041,0.886005538,-0.553638774,32.84298176,37.82080617,37.35434071,23.35379839,-8.456245812,5.487090438,1.106367178,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004,6619.31,6619.31,1,entry_CORE103_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.127010893,18.44772677,7.73e-13,3489.207191,3306.577473,2.29e-10,2.17e-10,4363057663.0,4603751906.0,0.000396117,0.000132039,21.20168895,1.198862846,0.040004306,5,1.7242919958037293,1.755650930381675,3.172045732792808,GAFF2_mod
504f3031-fc95-4056-ba22-61cd2a8aee24,entry_CORE43_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]n2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]n2ccc([*])c12,entry_CORE43_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,118.139,115.552,-1000868.632,-7.320878267,2.255823317,-1.199333356,1.828486981,-1.093274954,14.33898909,17.41135678,16.3647962,9.240814295,-1.027222401,0.414903209,-0.316748496,66,10,998/998/998/998/998/998/998/998/998/998,998,0,7827.244000000012/7827.244000000012/7827.244000000012/7827.244000000012/7827.244000000012/7827.244000000012/7827.244000000012/7827.244000000012/7827.244000000012/7827.244000000012,7827.244,7827.244,1,entry_CORE43_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.310248317,16.11493725,7.84e-13,3144.474701,3023.53644,2.11e-10,2.03e-10,4729152395.0,4918301470.0,0.000332771,0.000110924,15.55741967,1.500243347,0.024198389,1,1.7348461421459953,2.4447935012070894,3.509934483918843,GAFF2_mod
17d87e89-5f78-4d60-8151-253c18173667,entry_CORE27_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ccc([*])cc2c1,entry_CORE27_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.227,173.344,-1365677.228,-8.656182754,0.533099455,-1.219142261,1.318187867,1.153471759,22.30411519,29.8164932,20.77148288,16.3243695,4.246145754,-2.036186604,2.673308923,41,10,992/992/992/992/992/992/992/992/992/992,992,0,6968.377000000016/6968.377000000016/6968.377000000016/6968.377000000016/6968.377000000016/6968.377000000016/6968.377000000016/6968.377000000016/6968.377000000016/6968.377000000016,6968.377,6968.377,1,entry_CORE27_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.115029462,22.32437664,4.13e-13,3244.056167,3096.106862,2.56e-10,2.44e-10,3910219113.0,4097067688.0,0.000374823,0.000124941,37.5195694,1.094162413,0.052222464,3,1.6635269782566484,2.134109698228457,2.8614844203876952,GAFF2_mod
fba0c207-1c89-4f26-988c-900f0a55aeac,entry_CORE161_SC3_NON_LADDER,CH3,,[*]CCCc1ccc(Nc2cc([*])c[nH]2)cn1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc(Nc2cc([*])c[nH]2)cn1,entry_CORE161_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.257,198.296,-1656452.47,-8.161856431,1.509558827,2.04839834,0.715625388,-1.014037133,24.35074057,32.05151593,21.55524287,19.44546293,1.520323744,-0.583117565,0.415138194,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993,7004.065,7004.065,1,entry_CORE161_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.202192647,19.15219242,5.67e-13,3348.968578,3151.948802,1.97e-10,1.85e-10,5107818099.0,5422591809.0,0.000392443,0.000130814,23.57087791,1.650113084,0.052330755,3,1.663276242069594,2.395062997578094,3.4166009414331504,GAFF2_mod
7b594483-42e9-4a95-add6-517d30e5fba8,entry_CORE40_SC1_NON_LADDER,CH3,,[*]Cc1coc2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2ncc([*])nc12,entry_CORE40_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.122,117.712,-1195423.158,-9.092087109,0.384367401,-1.235845792,-0.788805007,0.166169274,14.29353693,19.25804459,14.3265906,9.295975598,-1.049134116,1.354871026,-2.188174381,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,9410.73200000003/9410.73200000003/9410.73200000003/9410.73200000003/9410.73200000003/9410.73200000003/9410.73200000003/9410.73200000003/9410.73200000003/9410.73200000003,9410.732,9410.732,1,entry_CORE40_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.317376561,19.60315871,5.04e-13,2498.450704,2441.057403,2.79e-10,2.72e-10,3608287019.0,3690414062.0,0.000260859,8.7e-05,24.58793492,1.117901316,0.056587386,1,1.6382711214991423,1.4755136015279782,2.8018335835380572,GAFF2_mod
8b2c38e8-6cd9-44f0-b66a-847f361f3748,entry_CORE112_SC0_NON_LADDER,CH3,,[*]c1cnc2nn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2nn3ccc([*])cc3c2c1,entry_CORE112_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.171,148.256,-1443537.308,-7.954833705,0.38771472,2.300954644,4.241319358,-0.650459586,21.53859832,33.30175464,20.46186987,10.85217045,2.27480767,-1.366566638,-1.364663958,55,10,998/998/998/998/998/998/998/998/998/998,998,0,9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051,9224.475,9224.475,1,entry_CORE112_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.224709714,20.38710753,7.97e-13,2908.926189,2820.215707,4.7e-10,4.56e-10,2134167568.0,2200504558.0,0.000411185,0.000137062,24.47049281,1.224060052,0.051597556,0,1.727350127952193,4.868909512746154,3.2077985165364575,GAFF2_mod
b648b13e-c047-44f9-b5e5-b5e27d2cad53,entry_CORE12_SC3_NON_LADDER,CH3,,[*]CCCc1cnn2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnn2ccc([*])cc12,entry_CORE12_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.204,158.992,-1307628.947,-7.850772627,1.098459229,0.218477818,1.532770586,1.330408516,19.53712303,23.25212449,17.46397915,17.89526544,-1.111247131,4.031881357,3.287536865,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002,7149.25,7149.25,1,entry_CORE12_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.182976327,18.28109732,4.3e-13,3142.143327,3020.108327,2.43e-10,2.33e-10,4127445241.0,4293624325.0,0.000341271,0.000113757,18.60170729,1.087828609,0.031942594,3,1.6585322759387957,2.0413488299921076,2.8385579193307215,GAFF2_mod
21a88f72-88a7-4301-818d-7f67bbc371a2,entry_CORE115_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2nc3occ([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2nc3occ([*])c3cc12,entry_CORE115_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.225,184.712,-1705507.824,-7.964562383,0.940711737,-1.686606678,-0.503375639,-0.937144624,23.57037525,27.78104246,23.10924308,19.82084021,7.116645477,1.917770955,-3.742446312,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7959.070000000019/7959.070000000019/7959.070000000019/7959.070000000019/7959.070000000019/7959.070000000019/7959.070000000019/7959.070000000019/7959.070000000019/7959.070000000019,7959.07,7959.07,1,entry_CORE115_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.265919499,19.02047415,6.94e-13,2949.820964,2879.391045,1.97e-10,1.93e-10,5070908201.0,5193911304.0,0.000240262,8.01e-05,24.48120183,1.275125844,0.040576042,3,1.684178916835206,1.9940584661701761,3.1115844679122073,GAFF2_mod
dab2b177-8e1b-4783-be24-9265a984b6ad,entry_CORE108_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2cn3ccc([*])nc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2cn3ccc([*])nc3c2c1,entry_CORE108_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,236.08,-1917784.158,-7.046214017,0.616189393,2.749208299,0.573633056,-1.376385775,32.15501066,38.36900928,33.10050237,24.99552033,9.285871407,-1.080654293,5.900976736,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003,6883.292,6883.292,1,entry_CORE108_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.143860433,17.82499442,7.98e-13,3303.20273,3149.474171,2.36e-10,2.25e-10,4243333496.0,4450399036.0,0.000371533,0.000123844,19.39043383,1.244737434,0.070911544,5,1.7144061198720504,3.1275611833901387,3.183925777854739,GAFF2_mod
b23075bc-6898-4b45-aec8-5dfe7a9969c0,entry_CORE40_SC3_NON_LADDER,CH3,,[*]CCCc1coc2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1coc2ncc([*])nc12,entry_CORE40_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.176,151.232,-1401969.104,-9.060392707,0.365453512,-1.282146353,0.187679556,0.647069461,17.75199276,20.28546245,19.82567021,13.14484562,2.345582492,-2.970799059,-0.418783865,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8038.870000000006/8038.870000000006/8038.870000000006/8038.870000000006/8038.870000000006/8038.870000000006/8038.870000000006/8038.870000000006/8038.870000000006/8038.870000000006,8038.87,8038.87,1,entry_CORE40_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.231465964,18.61361566,7.82e-13,2874.459041,2742.432398,2.25e-10,2.15e-10,4437728792.0,4650711526.0,0.000348192,0.000116064,18.14639002,1.098358987,0.031085323,3,1.6047187958906663,1.4483859201229443,2.67348140088479,GAFF2_mod
387d65c8-eec7-4de1-8293-7f5ce82dde44,entry_CORE151_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2oc3ncc([*])nc3c2n1,entry_CORE151_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.251,207.72,-1951007.303,-9.098223183,-0.192226898,0.857936048,-1.022942197,-0.315477844,26.73406373,36.18949718,25.28001483,18.73267918,-2.134754116,-4.667689403,2.412815085,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011,7913.855,7913.855,1,entry_CORE151_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.218693514,18.27570286,4.64e-13,2863.543905,2790.765892,2.35e-10,2.29e-10,4264582935.0,4375763524.0,0.000263321,8.78e-05,22.57487659,1.09759301,0.059920521,4,1.650274407349818,1.371856869690105,2.8209986295537925,GAFF2_mod
24d9725f-6d5c-48a0-abb7-f4d47efc2eb7,entry_CORE52_SC0_NON_LADDER,CH3,,[*]C1COC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1COC2CCC([*])CC12,entry_CORE52_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,124.183,133.096,-1020555.391,-9.432827187,2.72804669,0.491880503,1.344553221,-0.776428884,13.5756988,15.16408217,13.44720677,12.11580746,0.269289126,0.477627849,-0.217783131,47,10,995/995/995/995/995/995/995/995/995/995,995,0,5866.670999999969/5866.670999999969/5866.670999999969/5866.670999999969/5866.670999999969/5866.670999999969/5866.670999999969/5866.670999999969/5866.670999999969/5866.670999999969,5866.671,5866.671,1,entry_CORE52_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.081248674,20.05032172,8.82e-13,3901.193182,3699.575795,2.83e-10,2.68e-10,3538132813.0,3730434929.0,0.000453022,0.000151007,27.30346773,1.232684602,0.068379608,0,1.5081592885541881,1.6286840102495306,2.5072290416522747,GAFF2_mod
a6bda4c0-1dc0-4e14-8694-3037b7bceae9,entry_CORE112_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2nn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2nn3ccc([*])cc3c2c1,entry_CORE112_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.36,265.464,-2166460.532,-7.80437447,0.425440232,-0.561710098,1.690721412,4.136032876,33.88726859,31.72047087,39.57345173,30.36788317,10.26028849,-1.506518184,4.711815924,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991,6664.07,6664.07,1,entry_CORE112_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131869509,20.76224643,1.22e-12,3694.405962,3243.413579,3.32e-10,2.91e-10,3015757145.0,3434415315.0,0.000750927,0.000250309,24.46059217,1.285628607,0.038220427,7,1.6497157478569888,4.503423706308709,3.007190655727344,GAFF2_mod
d8ef0162-49c2-4255-951b-21de8bfd243d,entry_CORE10_SC4_NON_LADDER,CH3,,[*]CCCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cccc([*])c1,entry_CORE10_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.206,150.472,-1023197.601,-9.012550594,1.925302588,-0.216828284,0.084450802,0.03342298,17.27536885,19.27444197,15.42960751,17.12205707,-2.719655322,-1.10434126,-0.484731949,45,10,998/998/998/998/998/998/998/998/998/998,998,0,5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988/5979.339999999988,5979.34,5979.34,1,entry_CORE10_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.007710276,20.09581143,2.66e-12,3748.523118,3448.10261,3.41e-10,3.14e-10,2934892668.0,3190461975.0,0.000586378,0.000195459,19.26694718,1.061388485,0.02487564,4,1.578643293922718,0.23508198206776346,2.553503134447169,GAFF2_mod
5227b70e-9c79-439f-bde1-927a835dadf7,entry_CORE145_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2c1Cc1cc([*])cnc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2c1Cc1cc([*])cnc1C2,entry_CORE145_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.291,222.184,-1869885.937,-8.312701286,1.26580409,1.050628559,-2.133342134,1.236920831,26.40767277,32.46244495,26.63327854,20.12729481,1.971207937,2.693771879,-1.968068607,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007,7014.091,7014.091,1,entry_CORE145_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.151160428,17.7676825,1.31e-12,3234.151657,3099.061761,2.67e-10,2.56e-10,3755298320.0,3918361901.0,0.000371412,0.000123804,12.96732962,1.158639803,0.066660295,4,1.59626446880086,2.680474243832203,2.706700057356092,GAFF2_mod
6f203cbe-4944-4894-a13d-a01dade63c61,entry_CORE19_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2ccc([*])nc12,entry_CORE19_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.177,141.576,-1204422.234,-8.218803963,1.235287953,-1.547049777,-2.984257994,-1.637848472,17.6899848,21.59923306,19.09076183,12.37995951,-2.216999555,1.015039351,2.694453769,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011,7527.274,7527.274,1,entry_CORE19_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.214819454,18.13758405,4.84e-13,3004.969681,2933.897757,1.93e-10,1.88e-10,5196547360.0,5322307386.0,0.000235357,7.85e-05,16.95712651,1.477585579,0.025027632,2,1.6756068020833914,3.739212003150047,3.2852437341881293,GAFF2_mod
4fff36f2-b395-4910-8205-d55883b29cef,entry_CORE98_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2cc3ncc([*])c3cc2c1,entry_CORE98_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.183,152.424,-1401369.032,-7.018604051,-0.519195211,-8.017748757,0.42349345,0.356892794,24.31825976,40.45376296,20.68137762,11.81963869,-0.843458204,-1.132108801,2.20165338,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058/8671.586000000058,8671.586,8671.586,1,entry_CORE98_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.275365201,19.85258999,2.41e-13,2582.277554,2564.527463,2.08e-10,2.07e-10,4801096656.0,4834347003.0,0.000125253,4.18e-05,11.90052811,1.252180822,0.051518521,0,1.9153962667420965,8.03685350737321,3.920923680649561,GAFF2_mod
4fcde0d4-85ae-4ad5-b881-28a747d1d261,entry_CORE134_SC2_NON_LADDER,CH3,,[*]CCc1ccc2nc3ncc([*])cn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2nc3ncc([*])cn3c2n1,entry_CORE134_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.213,177.472,-1692307.653,-8.365038389,-0.082224613,-0.898510068,-3.5063137,0.918100392,24.20746585,35.27290216,23.41925065,13.93024475,-1.894496438,-2.681597204,-1.507009434,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8467.229000000016/8467.229000000016/8467.229000000016/8467.229000000016/8467.229000000016/8467.229000000016/8467.229000000016/8467.229000000016/8467.229000000016/8467.229000000016,8467.229,8467.229,1,entry_CORE134_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.276516288,19.71679072,5e-13,2800.378068,2732.507742,2.58e-10,2.51e-10,3884595651.0,3980911379.0,0.000272518,9.08e-05,25.21077653,1.174054175,0.039815168,2,1.7255044253167382,3.7342287603862205,3.151419696787647,GAFF2_mod
0c221772-e62d-401c-9c32-b653e9775275,entry_CORE116_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE116_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,175.6,-1507875.858,-7.278875934,1.589734756,1.72215057,-0.398750098,-1.040849057,23.64477853,34.54663305,14.83236054,21.555342,-2.288329155,0.645968331,-2.13714303,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002,7501.336,7501.336,1,entry_CORE116_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.212027516,18.75275084,4.19e-13,2825.752092,2776.87276,2.06e-10,2.03e-10,4844828320.0,4930214429.0,0.000201616,6.72e-05,14.38242437,1.261071376,0.056681137,2,1.724169682766492,2.0513827009761303,3.233832470971106,GAFF2_mod
bd5dadf5-a96f-4948-94f4-07251097147d,entry_CORE35_SC1_NON_LADDER,CH3,,[*]Cc1coc2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2ncc([*])cc12,entry_CORE35_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.134,121.8,-1153308.47,-8.728568468,0.960576991,-1.816495792,-2.713804456,-0.446635108,14.90146311,19.6387205,16.03276008,9.03290875,-1.29091719,0.901649644,0.592319338,66,10,998/998/998/998/998/998/998/998/998/998,998,0,8684.914000000043/8684.914000000043/8684.914000000043/8684.914000000043/8684.914000000043/8684.914000000043/8684.914000000043/8684.914000000043/8684.914000000043/8684.914000000043,8684.914,8684.914,1,entry_CORE35_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.262063395,21.09455504,3.73e-13,2557.425802,2531.224572,2.15e-10,2.12e-10,4660963179.0,4709247410.0,0.000153612,5.12e-05,29.29040705,1.224456705,0.029940659,1,1.6433229956597342,3.2960392150970135,2.9249671730640827,GAFF2_mod
766ff49d-eecf-4755-a086-81bc115e1529,entry_CORE26_SC0_NON_LADDER,CH3,,[*]c1ccc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2ccc([*])cc2c1,entry_CORE26_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,126.158,127.272,-1013716.216,-8.272699429,0.819810669,7.41e-06,-1.14e-05,-1.84e-06,17.28941829,24.16181189,18.17973276,9.526710224,1.255968737,-0.115304795,-0.417281428,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7851.866000000066/7851.866000000066/7851.866000000066/7851.866000000066/7851.866000000066/7851.866000000066/7851.866000000066/7851.866000000066/7851.866000000066/7851.866000000066,7851.866,7851.866,1,entry_CORE26_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.120615333,32.79454282,1.47e-12,2922.60613,2819.273969,7.34e-10,7.08e-10,1367383202.0,1416843387.0,0.000528852,0.000176284,73.60981532,1.041822525,0.098691987,0,1.702108753133979,1.372055756884537e-05,2.9389967324953084,GAFF2_mod
6cfac9ee-09df-4919-8fac-d114686732a5,entry_CORE169_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE169_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.236,194.872,-1805634.867,-8.823647446,0.203274361,0.801708784,-0.765276827,-1.401696481,25.48984712,35.00756402,17.4996167,23.96236065,-4.229172612,-2.293097306,3.675181177,38,10,996/996/996/996/996/996/996/996/996/996,996,0,8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023,8019.038,8019.038,1,entry_CORE169_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.21977526,19.75634827,9.75e-13,3069.832495,2921.096185,2.54e-10,2.42e-10,3934943215.0,4135127899.0,0.000391526,0.000130509,22.07947835,1.09782612,0.040754201,3,1.668877496217949,1.7869355391657895,2.88297821738269,GAFF2_mod
6e1665c3-3dbc-48e6-901e-5d8abe43fd00,entry_CORE10_SC3_NON_LADDER,CH3,,[*]CCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cccc([*])c1,entry_CORE10_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,118.179,133.632,-919925.1366,-9.0240373,1.920743442,0.285191948,0.037697407,-0.071573466,15.46261336,18.08217129,12.63774078,15.667928,2.353986251,-0.443666521,0.810403386,52,10,996/996/996/996/996/996/996/996/996/996,996,0,6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996/6175.377999999996,6175.378,6175.378,1,entry_CORE10_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.025860414,19.09177887,2.81e-12,3804.754571,3505.714619,3.16e-10,2.91e-10,3161699333.0,3431430029.0,0.00056839,0.000189463,21.64088553,1.036987167,0.029438124,3,1.592402087756152,0.2964427478178737,2.5727315760901517,GAFF2_mod
dfa99379-5f99-499c-a00a-bfb526be6ea1,entry_CORE88_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2cc3ccc([*])cc3cc2c1,entry_CORE88_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,233.314,234.296,-1872551.426,-7.780638043,-0.111090867,0.900283334,1.8916652,0.132497748,33.22745365,47.73917442,29.45058039,22.49260613,-3.529572459,9.061517147,-1.722249448,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7029.490000000018/7029.490000000018/7029.490000000018/7029.490000000018/7029.490000000018/7029.490000000018/7029.490000000018/7029.490000000018/7029.490000000018/7029.490000000018,7029.49,7029.49,1,entry_CORE88_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117521787,24.25819697,1.02e-12,3233.002358,3128.843895,2.73e-10,2.64e-10,3669986623.0,3791939232.0,0.000325047,0.000108349,42.98143156,1.08754944,0.058986811,4,1.7355891855059045,2.0991576795453617,3.0998192608450488,GAFF2_mod
6f2165af-9fe6-4079-9d77-f82a5472995d,entry_CORE42_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2occ([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2occ([*])c12,entry_CORE42_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,162.188,158.84,-1415068.255,-8.261051374,2.367681041,-1.525539179,0.19247939,0.760479561,17.55385231,19.3933402,19.57317021,13.69504652,1.092289244,-0.901956693,1.232487843,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7328.530000000004/7328.530000000004/7328.530000000004/7328.530000000004/7328.530000000004/7328.530000000004/7328.530000000004/7328.530000000004/7328.530000000004/7328.530000000004,7328.53,7328.53,1,entry_CORE42_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.222000387,17.31732769,1.56e-12,3077.64565,2876.385044,2.61e-10,2.44e-10,3831682840.0,4099668248.0,0.000462434,0.000154145,14.15630921,1.199543033,0.030768299,4,1.5817713803578057,1.7154146043850502,2.7015437327190384,GAFF2_mod
cba4fe53-32b7-44a4-9e7e-0c8b4c1c0a33,entry_CORE126_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2nc3[nH]cc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2nc3[nH]cc([*])n3c2c1,entry_CORE126_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,212.256,200.888,-1798713.5,-7.873334679,1.337980999,2.345426179,5.072412128,2.03132029,25.41939291,33.90947848,23.19374293,19.15495732,0.233362544,5.345674054,1.552370466,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7459.029999999995/7459.029999999995/7459.029999999995/7459.029999999995/7459.029999999995/7459.029999999995/7459.029999999995/7459.029999999995/7459.029999999995/7459.029999999995,7459.03,7459.03,1,entry_CORE126_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.235537862,16.79444726,4.67e-13,3045.152124,2971.466134,1.93e-10,1.88e-10,5208640013.0,5335846928.0,0.000240423,8.01e-05,16.33702822,1.511906339,0.056370933,4,1.6693123666906657,5.946145884351116,3.2985101165863915,GAFF2_mod
ba65a126-d0ed-4473-bd3f-7f6f3d077b02,entry_CORE107_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2nc3[nH]cc([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2nc3[nH]cc([*])c3cc12,entry_CORE107_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.322,237.728,-1963184.284,-7.555239552,1.101167278,0.354194343,-0.495157141,0.814259758,29.35563673,33.90685372,26.45744999,27.70260647,-7.065967727,-2.522172976,-0.618722421,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999,6731.086,6731.086,1,entry_CORE107_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179545944,18.98340327,7.89e-13,3376.563093,3174.511111,2.42e-10,2.28e-10,4128413953.0,4390072534.0,0.000437668,0.000145889,19.81064,1.291648875,0.079731896,6,1.650522436579286,1.0166873562677534,3.0158731886516232,GAFF2_mod
80757c11-5dcd-49f0-8abf-6224b10502d5,entry_CORE43_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]n2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]n2ccc([*])c12,entry_CORE43_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.274,199.248,-1517234.334,-7.347507027,2.139263406,-0.464559618,0.268864094,2.175486947,22.79809584,23.98582225,23.05228717,21.35617809,1.760386472,-2.716983753,1.142570248,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978/6243.111999999978,6243.112,6243.112,1,entry_CORE43_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.128446874,17.64034218,1.35e-12,3697.106681,3487.827084,2.13e-10,2.01e-10,4689799076.0,4971232008.0,0.000409839,0.000136613,15.5761263,1.47810354,0.071527021,6,1.605611079673995,2.240724658740142,3.0560904791718926,GAFF2_mod
0d54f058-a5fa-4fde-9e18-e3d35f820446,entry_CORE170_SC1_NON_LADDER,CH3,,[*]Cc1ccc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2c(c1)Cc1cc([*])ccc1C2,entry_CORE170_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.261,193.736,-1523783.667,-8.685405453,1.715043118,0.355791198,0.111315248,-0.257918999,25.34898257,33.8210228,25.77371168,16.45221324,-0.28669307,0.299806764,0.430147744,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7143.7270000000335/7143.7270000000335/7143.7270000000335/7143.7270000000335/7143.7270000000335/7143.7270000000335/7143.7270000000335/7143.7270000000335/7143.7270000000335/7143.7270000000335,7143.727,7143.727,1,entry_CORE170_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.08917557,19.88900578,1.31e-13,3180.569674,3134.168342,2.52e-10,2.48e-10,3976133874.0,4034823725.0,0.000205511,6.85e-05,19.70688241,1.041968529,0.055980127,1,1.6443927300710484,0.4533218184212389,2.7459959797105156,GAFF2_mod
4fd2bd40-1ebd-416a-9277-d73b5a88844b,entry_CORE14_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2ccc([*])cc12,entry_CORE14_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.227,176.576,-1420987.043,-8.34572947,1.408075252,0.961987718,-0.043803812,0.284403175,20.97580013,23.82508135,23.52612333,15.5761957,-2.10403424,1.185535697,1.031826382,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6919.150000000008/6919.150000000008/6919.150000000008/6919.150000000008/6919.150000000008/6919.150000000008/6919.150000000008/6919.150000000008/6919.150000000008/6919.150000000008,6919.15,6919.15,1,entry_CORE14_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.130393997,16.97159706,1.64e-12,3380.164925,3213.656685,2.4e-10,2.28e-10,4164533638.0,4380256748.0,0.000388017,0.000129339,12.73184775,1.093303099,0.052614866,4,1.611269758122627,1.0041037344212298,2.6894933324405486,GAFF2_mod
27dbd495-7953-4dce-989a-dda70992caa2,entry_CORE126_SC2_NON_LADDER,CH3,,[*]CCc1cnc2nc3[nH]cc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2nc3[nH]cc([*])n3c2c1,entry_CORE126_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,184.202,166.968,-1592166.413,-7.874379234,1.370073277,-2.582193735,5.274915492,1.068214217,21.84685097,31.10799225,20.61117871,13.82138194,-0.805729403,-3.964474793,0.988054806,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8319.160000000009/8319.160000000009/8319.160000000009/8319.160000000009/8319.160000000009/8319.160000000009/8319.160000000009/8319.160000000009/8319.160000000009/8319.160000000009,8319.16,8319.16,1,entry_CORE126_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.30619375,17.36844158,5.79e-13,2775.076432,2773.206122,1.95e-10,1.95e-10,5119501804.0,5122982291.0,3.87e-05,1.29e-05,18.58195772,1.444870779,0.031671233,2,1.7100868499853834,5.969383514753912,3.369267813492931,GAFF2_mod
51f32142-6e7d-4d01-8156-a18fd7acc44b,entry_CORE7_SC6_NON_LADDER,CH3,,[*]CCCCCCC1CNCC([*])N1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1CNCC([*])N1,entry_CORE7_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.284,192.76,-1323474.258,-8.71891823,2.992217686,0.043118019,0.002575436,0.006961375,20.34118719,24.38615454,18.33969776,18.29770928,0.235066208,0.23585166,0.13568964,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5246.8739999999525/5246.8739999999525/5246.8739999999525/5246.8739999999525/5246.8739999999525/5246.8739999999525/5246.8739999999525/5246.8739999999525/5246.8739999999525/5246.8739999999525,5246.874,5246.874,1,entry_CORE7_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.006354043,18.2695421,4.65e-12,4716.700219,4227.036525,3.71e-10,3.33e-10,2694274492.0,3006224483.0,0.000780503,0.000260168,20.77735167,2.117790094,0.066510591,6,1.5257972177209245,0.043752224800175384,3.445847243604914,GAFF2_mod
e0616b62-2805-4cc6-9858-e95adeb31a7c,entry_CORE31_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2ncc([*])nn12,entry_CORE31_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.246,188.448,-1556256.918,-7.98285866,0.128334907,0.875481708,0.682713656,-0.560187787,22.61954764,22.73884219,27.40406224,17.71573848,0.12174633,-2.906711271,3.23593248,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985,6958.172,6958.172,1,entry_CORE31_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.153100156,19.11584184,1.94e-12,3523.465317,3170.476451,2.76e-10,2.49e-10,3621170375.0,4023267771.0,0.00061153,0.000203843,14.56058051,1.065933035,0.076531445,5,1.620249765377175,1.2435338812575398,2.691142337204791,GAFF2_mod
18020fc3-8ce2-46ab-9539-20323573a158,entry_CORE111_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE111_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,235.33,239.8,-1875755.864,-7.782103666,1.047050816,-0.798737638,-1.013990293,-0.979819496,31.49709199,36.21985403,35.45297914,22.81844281,-7.100703436,4.817062432,1.521891465,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004/6619.310000000004,6619.31,6619.31,1,entry_CORE111_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.118438836,18.30476143,8.34e-13,3374.274124,3255.438369,2.42e-10,2.33e-10,4138216395.0,4289223531.0,0.000327217,0.000109072,15.24821032,1.21722199,0.027959521,5,1.679326791160132,1.6205568096792347,3.0373604615081855,GAFF2_mod
249af940-d863-4b2a-909e-35c5bfd68157,entry_CORE104_SC0_NON_LADDER,CH3,,[*]c1ccc2nc3ncc([*])nn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2nc3ncc([*])nn3c2n1,entry_CORE104_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.147,140.12,-1527786.119,-8.90436435,-0.701531863,1.145389341,1.045850489,0.085201508,19.64938075,30.44684189,18.45880142,10.04249895,-2.046776674,2.735670929,-0.753272426,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,10517.184000000027/10517.184000000027/10517.184000000027/10517.184000000027/10517.184000000027/10517.184000000027/10517.184000000027/10517.184000000027/10517.184000000027/10517.184000000027,10517.184,10517.184,1,entry_CORE104_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.323531713,21.91067967,1.87e-13,2316.313136,2309.889587,2.51e-10,2.51e-10,3976613326.0,3987673864.0,8.43e-05,2.81e-05,22.21150332,1.101328487,0.024601947,0,1.7031503956456757,1.553376736269546,3.0020497571880216,GAFF2_mod
81dde321-711f-40e8-ae3f-62b85458b222,entry_CORE52_SC1_NON_LADDER,CH3,,[*]CC1COC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1COC2CCC([*])CC12,entry_CORE52_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,138.21,150.072,-1123850.341,-9.289126049,2.72485203,0.03363717,1.559267516,0.922971178,15.37801913,17.18037562,15.26097285,13.69270892,-0.103796931,-0.325176618,0.480549599,41,10,992/992/992/992/992/992/992/992/992/992,992,0,5696.679999999966/5696.679999999966/5696.679999999966/5696.679999999966/5696.679999999966/5696.679999999966/5696.679999999966/5696.679999999966/5696.679999999966/5696.679999999966,5696.68,5696.68,1,entry_CORE52_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.059252054,14.93595941,4.15e-13,3712.575385,3641.53535,2.45e-10,2.4e-10,4089594426.0,4169353221.0,0.000247506,8.25e-05,10.86864771,1.220079912,0.056796073,1,1.5064087589548252,1.8122699691483957,2.4893472610558165,GAFF2_mod
6f89a2d8-6ea0-4f1e-ae23-963d64fdfa70,entry_CORE132_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE132_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.149,127.144,-1243256.306,-6.882798022,2.409942162,-0.025747536,4.667515606,0.844047602,16.52777962,23.53898404,15.94931346,10.09504134,-0.019457726,0.336234729,1.094799954,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026/8905.308000000026,8905.308,8905.308,1,entry_CORE132_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.46544474,21.36627415,4.65e-13,3429.058437,2908.292879,4.55e-10,3.86e-10,2197668447.0,2591316969.0,-0.001076536,-0.000358845,20.79359767,1.813306917,0.185021194,0,1.7982968864676883,4.743288018063584,4.047178608879381,GAFF2_mod
917aefc3-e7a4-4f98-9ead-b79330dbd1e1,entry_CORE135_SC0_NON_LADDER,CH3,,[*]c1ccc2cn3ccc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2cn3ccc([*])cc3c2n1,entry_CORE135_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.183,153.152,-1401413.298,-7.139604245,0.67999811,-1.568073896,2.237058957,0.156803642,22.78346758,35.36660751,21.73438394,11.24941129,1.280343916,0.460357037,0.871070131,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056,8671.586,8671.586,1,entry_CORE135_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.198624197,21.13125819,1.97e-13,2656.036863,2647.064935,2.83e-10,2.82e-10,3530596102.0,3542574606.0,0.000100197,3.34e-05,30.84567691,1.301448193,0.014287465,0,1.7675086389550374,2.7363983450066276,3.4255349817806886,GAFF2_mod
0289be69-f125-43d1-99ec-00edac50eaa7,entry_CORE153_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE153_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,263.384,273.56,-2082301.163,-7.783467927,1.044100305,-0.797315554,-0.271970989,1.418856224,34.96495827,35.95167793,38.76330293,30.17989395,-8.155818831,-2.924313452,-5.837813793,24,10,992/992/992/992/992/992/992/992/992/992,992,0,6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994,6351.286,6351.286,1,entry_CORE153_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.086575702,18.87150055,1.46e-12,3678.191382,3353.205144,3.47e-10,3.17e-10,2883029755.0,3161910045.0,0.000639269,0.00021309,12.38570936,1.187441525,0.081943674,7,1.6480284456183936,1.6501009956640542,2.9034392825673785,GAFF2_mod
660b5d2f-c1f0-4202-8034-6d9ad0a75346,entry_CORE168_SC0_NON_LADDER,CH3,,[*]c1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE168_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.171,148.096,-1443620.754,-8.498564356,0.471958912,0.115680855,-4.792956473,-2.643178817,20.84341685,31.95082287,17.80734844,12.77207923,0.209562527,0.148100716,3.991834054,55,10,998/998/998/998/998/998/998/998/998/998,998,0,9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005,9224.475,9224.475,1,entry_CORE168_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.226109945,55.15780383,2.6e-12,2819.584177,2714.625527,1.5e-09,1.44e-09,668808502.2,694804840.1,-0.000796763,-0.000265588,196.9689758,1.342876075,0.09849355,0,1.6979675783427823,5.4746879427894015,3.2259699721032526,GAFF2_mod
527bc8bc-083f-4ddd-9a98-405c62bb3af0,entry_CORE97_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2nc3occ([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2nc3occ([*])c3cc2c1,entry_CORE97_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,232.528,-1970019.812,-8.257636479,0.227721616,0.567989473,-1.939258201,1.977750782,30.57536893,40.04001072,24.02631841,27.65977766,-5.904288597,-6.899917272,-0.968905136,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011,7149.13,7149.13,1,entry_CORE97_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155816963,21.8410993,1.71e-12,3222.649622,3049.84615,2.88e-10,2.73e-10,3471927139.0,3668643265.0,0.000437579,0.00014586,31.33301676,1.110310493,0.072851855,5,1.6748433702302366,2.827513495509117,2.9154108078041774,GAFF2_mod
286e66f6-58b9-4159-b342-5cb589521e41,entry_CORE93_SC0_NON_LADDER,CH3,,[*]c1cnn2cc3ncc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnn2cc3ncc([*])cc3nc12,entry_CORE93_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.159,144.376,-1485651.48,-8.155378104,-0.664839928,-2.13543308,0.876364187,0.148793959,20.98014367,33.64178836,19.01404783,10.28459484,0.761040642,-1.433710041,0.123135063,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004,9783.292,9783.292,1,entry_CORE93_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.282255594,21.38621708,9.71e-13,2516.407021,2513.827975,3.12e-10,3.11e-10,3210328737.0,3213608334.0,5.81e-05,1.94e-05,27.19857592,1.243592251,0.013219373,0,1.7406318986850693,2.3130560455054585,3.2733916577199893,GAFF2_mod
e9c5a0e4-68cc-461a-8ed6-eeacfdb801bd,entry_CORE164_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE164_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.199,158.56,-1404420.508,-7.176654415,1.466281711,-0.075737791,-2.239326796,0.458524997,21.86673454,31.29523129,21.80610974,12.49886261,2.046282086,1.116108924,-1.919475392,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032,7935.423,7935.423,1,entry_CORE164_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.257105366,17.46836327,5.37e-13,3029.438105,2984.459676,2.01e-10,1.98e-10,4973834540.0,5048203926.0,0.000194291,6.48e-05,15.95422849,1.366527632,0.078999874,1,1.7619029696208772,2.2870430440074876,3.470829706358866,GAFF2_mod
1590e0bc-38bc-4866-a3a1-2c5df4bc7781,entry_CORE138_SC4_NON_LADDER,CH3,,[*]CCCCC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,entry_CORE138_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,244.294,231.88,-2112572.858,-6.658052658,2.411049911,-0.325745242,-1.212952402,-1.215928225,26.57603533,32.47471807,25.38513869,21.86824923,0.135815547,-0.564746275,-4.584015982,29,10,994/994/994/994/994/994/994/994/994/994,994,0,7114.595999999989/7114.595999999989/7114.595999999989/7114.595999999989/7114.595999999989/7114.595999999989/7114.595999999989/7114.595999999989/7114.595999999989/7114.595999999989,7114.596,7114.596,1,entry_CORE138_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.22724221,21.7700659,8.28e-13,3129.818292,2956.587624,2.53e-10,2.39e-10,3955324574.0,4186940097.0,0.00042327,0.00014109,19.89217193,1.377395582,0.065890364,4,1.5885183785088688,1.748097520321695,2.9007862208604456,GAFF2_mod
33e148bd-8b22-4983-851a-1121373d6d14,entry_CORE15_SC2_NON_LADDER,CH3,,[*]CCc1cn2cc([*])nc2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cn2cc([*])nc2[nH]1,entry_CORE15_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,133.154,127.28,-1146400.181,-7.810934255,2.632144241,-4.264193677,0.278759672,-0.130582487,15.02327051,20.11034515,13.87596357,11.08350281,1.049421013,-0.618708806,-2.17961085,58,10,994/994/994/994/994/994/994/994/994/994,994,0,7753.001999999991/7753.001999999991/7753.001999999991/7753.001999999991/7753.001999999991/7753.001999999991/7753.001999999991/7753.001999999991/7753.001999999991/7753.001999999991,7753.002,7753.002,1,entry_CORE15_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.301187702,21.52437772,9.1e-13,3309.273733,3090.705884,1.8e-10,1.68e-10,5570848984.0,5959297678.0,0.000411665,0.000137222,26.25470151,1.524605433,0.033898081,2,1.6626502327884114,4.275290218875372,3.2890112295913587,GAFF2_mod
270b5707-f79c-42b3-b7a1-435be090a6ff,entry_CORE156_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE156_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.361,259.336,-2024245.105,-7.30694226,1.567441759,-1.82702527,-0.537490044,-0.507935158,32.00537707,34.77445493,35.8608425,25.38083377,5.840168097,5.344446702,2.179323605,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999,6339.095,6339.095,1,entry_CORE156_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.113921766,21.44342493,1.76e-12,3620.441154,3397.397356,2.48e-10,2.32e-10,4037694086.0,4302725646.0,0.000452779,0.000150926,24.13694218,1.231865619,0.024077034,7,1.6312651629160886,1.9710187744793757,2.8928916507436533,GAFF2_mod
e31c92a4-f7c9-4d87-81bd-c07f7a094d1b,entry_CORE80_SC2_NON_LADDER,CH3,,[*]CCC1COC2OCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1COC2OCC([*])C12,entry_CORE80_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,140.182,143.168,-1218064.576,-9.329870087,2.737727573,2.621116261,1.920951729,1.019847046,14.43590524,15.63609151,15.11400047,12.55762373,-0.724116548,0.653968081,-0.604526695,45,10,998/998/998/998/998/998/998/998/998/998,998,0,6338.259999999969/6338.259999999969/6338.259999999969/6338.259999999969/6338.259999999969/6338.259999999969/6338.259999999969/6338.259999999969/6338.259999999969/6338.259999999969,6338.26,6338.26,1,entry_CORE80_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131879771,15.93765962,7.6e-13,3380.013277,3293.469491,2.26e-10,2.2e-10,4421488508.0,4537587742.0,0.000271427,9.05e-05,12.13558159,1.373743566,0.033282652,2,1.4998240228819297,3.4059351133075975,2.6232156656137353,GAFF2_mod
c14e028a-2640-4769-9061-65aad721b629,entry_CORE96_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2cn3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2cn3ncc([*])c3cc2c1,entry_CORE96_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,202.888,-1711222.032,-7.310635702,0.100883607,-2.826823503,0.007847015,-0.373860906,28.71199989,42.8858917,25.41462737,17.83548061,5.547081933,0.440028167,-3.32980854,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7319.310000000018/7319.310000000018/7319.310000000018/7319.310000000018/7319.310000000018/7319.310000000018/7319.310000000018/7319.310000000018/7319.310000000018/7319.310000000018,7319.31,7319.31,1,entry_CORE96_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.195557561,19.68253637,5.03e-13,3167.958305,3028.811399,2.49e-10,2.38e-10,4020174119.0,4204509464.0,0.000371292,0.000123764,30.49704676,1.244876764,0.05678737,3,1.7705974193899798,2.8514495734262497,3.379891985550456,GAFF2_mod
239b7d47-a0a8-404a-85f0-88b57eec6505,entry_CORE105_SC2_NON_LADDER,CH3,,[*]CCc1cnc2nc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2nc3ccc([*])cn3c2c1,entry_CORE105_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.225,181.592,-1650156.909,-8.081780665,0.210666094,-0.154228163,5.692202444,-0.658346747,25.14934694,37.27111453,24.0504068,14.12651951,-2.923459496,1.996325135,-1.485698792,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024,8034.295,8034.295,1,entry_CORE105_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.243258087,20.30567391,3.81e-13,2867.66647,2809.058878,2.14e-10,2.1e-10,4671515690.0,4768617002.0,0.000227497,7.58e-05,19.48667962,1.28133965,0.043888441,2,1.741735132192323,5.732222555783002,3.3149809207130088,GAFF2_mod
e4092b12-b318-4221-88b5-ccdac11133ba,entry_CORE111_SC0_NON_LADDER,CH3,,[*]c1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE111_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,165.195,156.76,-1359383.461,-7.906497235,1.058308434,-0.080297542,-1.597682605,0.179213997,22.29250171,33.19009076,21.97059148,11.71682288,-0.540217201,0.173399939,-1.167912163,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062,8289.82,8289.82,1,entry_CORE111_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.211990299,21.71249629,2.4e-12,2994.14292,2987.513915,3.2e-10,3.19e-10,3125740478.0,3132668345.0,7.74e-05,2.58e-05,22.07023723,1.319067387,0.071944438,0,1.762672854667735,1.6097065130922292,3.4260829795825023,GAFF2_mod
f82a25c3-4489-4444-9857-dc3ae64f4f27,entry_CORE52_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1COC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1COC2CCC([*])CC12,entry_CORE52_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.372,250.608,-1743482.185,-9.273359935,2.758386382,0.764865757,0.747357214,-1.506960877,26.21030389,31.67672242,22.36345125,24.59073801,-0.193456878,-0.032487713,-0.339056339,24,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,5366.997999999958/5366.997999999958/5366.997999999958/5366.997999999958/5366.997999999958/5366.997999999958/5366.997999999958/5366.997999999958/5366.997999999958/5366.997999999958,5366.998,5366.998,1,entry_CORE52_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.98295267,19.82246039,3.77e-12,4250.828784,3904.074146,3.58e-10,3.28e-10,2798641383.0,3047032422.0,0.000636654,0.000212218,19.25727597,1.356419578,0.068566111,7,1.4962698227251914,1.84783481847205,2.5952429603980756,GAFF2_mod
eeaf9abc-b465-4545-a05c-eedebd256498,entry_CORE39_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2ncc([*])nc12,entry_CORE39_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,201.273,204.768,-1659650.92,-8.554603457,0.614184525,-1.602566688,-1.369403094,-0.961772173,23.73271048,24.19077575,28.71634198,18.2910137,-0.338971161,1.992771756,1.271518271,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983/6672.078999999983,6672.079,6672.079,1,entry_CORE39_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136167013,19.56458428,1.55e-12,3551.539355,3362.169094,2.39e-10,2.26e-10,4192417069.0,4428435159.0,0.000413446,0.000137815,19.89648591,1.381662906,0.056790485,6,1.5910160846940797,2.3170003314849144,2.912995087755279,GAFF2_mod
6a5ecc36-813d-4aae-b03e-d646905d9c9e,entry_CORE94_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2cc3ccc([*])nc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2cc3ccc([*])nc3cc12,entry_CORE94_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,232.888,-1970005.655,-8.07717378,0.240409452,-0.205936309,-1.066470051,-0.594661824,29.91162875,34.66324039,35.6555244,19.41612144,-5.840811038,2.300535934,2.615228327,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011,7149.13,7149.13,1,entry_CORE94_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.162237293,21.80280942,1.72e-12,3256.362643,3088.872734,3.13e-10,2.97e-10,3207482796.0,3378745002.0,0.000448816,0.000149605,29.65232898,1.089638176,0.033744348,5,1.6608745843302157,1.2383015860312434,2.8481425608740665,GAFF2_mod
5f445c4d-7b4f-4e78-ba58-c3526c53811c,entry_CORE8_SC2_NON_LADDER,CH3,,[*]CCC1COCC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1COCC1[*],entry_CORE8_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,98.145,110.944,-817154.704,-9.572711462,2.748001933,-0.076283499,0.537353757,1.499692628,10.83121509,11.59884948,10.546607,10.3481888,-0.126842122,0.125972641,-0.19779374,58,10,994/994/994/994/994/994/994/994/994/994,994,0,5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961/5722.479999999961,5722.48,5722.48,1,entry_CORE8_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.068360509,16.61795635,1.41e-12,3894.971988,3572.678438,2.81e-10,2.57e-10,3582420974.0,3899841380.0,0.000565716,0.000188572,9.784714866,1.68524733,0.024679621,2,1.5066387857066772,1.5948812529023106,2.955207760595691,GAFF2_mod
4ca574ef-59d1-41aa-8cbc-a2c710905b6d,entry_CORE43_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]n2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]n2ccc([*])c12,entry_CORE43_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.166,132.152,-1104141.192,-7.326082184,2.211780385,0.61592311,2.233205249,-0.634888266,16.10281861,19.00441964,18.15362674,11.15040944,0.826581766,-0.672703237,0.903151775,55,10,998/998/998/998/998/998/998/998/998/998,998,0,7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001,7299.2,7299.2,1,entry_CORE43_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.26833584,16.47049566,7.78e-13,3542.646509,3005.212124,3.88e-10,3.29e-10,2580521604.0,3041578814.0,0.00093701,0.000312337,13.05946194,1.613307469,0.031457123,2,1.7077830035694508,2.4020095903009446,3.529830256280695,GAFF2_mod
10b06375-b963-4de9-ac4a-81080e26a0dd,entry_CORE96_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2cn3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2cn3ncc([*])c3cc2c1,entry_CORE96_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.345,253.048,-2021040.746,-7.317510422,0.091369371,2.129371948,-1.64785732,0.59297001,33.5542972,36.83859701,29.17716083,34.64713375,-10.74235253,6.86683911,-4.090183924,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385,6789.385,6789.385,1,entry_CORE96_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.13476898,18.21852685,1.36e-12,3314.206227,3150.599547,2.46e-10,2.34e-10,4063595011.0,4274197832.0,0.000389551,0.00012985,15.27958538,1.253997051,0.033357434,6,1.6933725983962857,2.7570404554098036,3.1215078079993885,GAFF2_mod
ab899726-cdf9-4349-8da3-db3c90cbd462,entry_CORE25_SC2_NON_LADDER,CH3,,[*]CCc1cnc2ncc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2ncc([*])cc2c1,entry_CORE25_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,156.188,152.264,-1304525.878,-9.207223136,0.199973059,-0.939429935,-0.062701689,4.196631648,19.78401276,28.16665867,12.6451245,18.5402551,-3.890575118,-0.428119569,-0.358793344,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7839.470000000024/7839.470000000024/7839.470000000024/7839.470000000024/7839.470000000024/7839.470000000024/7839.470000000024/7839.470000000024/7839.470000000024/7839.470000000024,7839.47,7839.47,1,entry_CORE25_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.164991859,21.97977353,4.1e-13,2888.832835,2851.156972,2.38e-10,2.35e-10,4207812758.0,4263164541.0,0.000185563,6.19e-05,25.4737509,1.332637321,0.037194757,2,1.6670141213670007,4.300950742983783,3.1115734018369934,GAFF2_mod
bfb6dfd4-f9b6-4dba-be4e-d02ea8168325,entry_CORE125_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE125_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.307,225.488,-1817699.495,-7.30780064,1.980463212,3.22033901,1.570549098,0.564105915,28.60241943,34.41720139,21.55736502,29.83269189,3.767108904,-5.464510652,1.921519982,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28,6759.28,6759.28,1,entry_CORE125_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.178400509,18.0031794,7.77e-13,3363.310408,3221.544969,2.31e-10,2.21e-10,4333226623.0,4522673402.0,0.000358026,0.000119342,19.47018353,1.372973217,0.04746622,5,1.6826404442026215,3.627040569375311,3.2042520814663957,GAFF2_mod
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d5755da1-fbda-4378-846c-23e6fc039af8,entry_CORE44_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cn2cc([*])nc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cn2cc([*])nc2o1,entry_CORE44_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,204.273,208.168,-1714909.87,-8.626085524,2.096863096,-2.514691238,-3.538298989,1.21968804,22.85064981,24.59021594,26.3640666,17.59766689,-1.650575884,-1.114197837,-0.410533302,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978,6566.806,6566.806,1,entry_CORE44_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125079956,20.93772504,2.18e-12,3781.290653,3337.57869,3.11e-10,2.74e-10,3219562271.0,3646371869.0,0.000718468,0.000239489,23.26817774,1.716513587,0.069689033,7,1.5477234527378405,4.50897667691367,3.111961473154742,GAFF2_mod
caf23a58-6d7c-42c8-9e76-d835c3f81e49,entry_CORE48_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]c2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]c2[nH]cc([*])c12,entry_CORE48_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,202.301,215.04,-1620596.247,-7.421996953,2.562205393,3.288648366,1.387175077,0.369484434,24.55891971,27.12003266,26.38642033,20.17030613,-0.903938836,1.414849495,-3.642871104,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978,6099.1,6099.1,1,entry_CORE48_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.11856634,17.05308542,8.9e-13,3577.311121,3411.602542,2.24e-10,2.14e-10,4465518434.0,4681802232.0,0.000371517,0.000123839,16.02548317,1.553150237,0.054629086,7,1.6009440273291964,3.5883117919730343,3.116172015641027,GAFF2_mod
489ef769-bd8b-4f32-9cca-c975517551bc,entry_CORE135_SC2_NON_LADDER,CH3,,[*]CCc1ccc2cn3ccc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2cn3ccc([*])cc3c2n1,entry_CORE135_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.237,185.736,-1607976.18,-7.05893206,0.807977358,-1.925906048,-1.24404036,-0.411508077,26.65713723,37.30239621,28.31739008,14.3516254,-5.161587042,2.289850041,1.283036027,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029,7799.55,7799.55,1,entry_CORE135_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.2035125,19.95795525,4.42e-13,3075.145865,2952.475272,2.6e-10,2.5e-10,3906524824.0,4061832710.0,0.00035523,0.00011841,20.1207538,1.235667839,0.024858337,2,1.7727697395927937,2.3293967932639013,3.3783803886159016,GAFF2_mod
3a0abbcb-6408-408d-b61f-127f1aa87e22,entry_CORE64_SC6_NON_LADDER,CH3,,[*]CCCCCCC1CCC2CCC([*])CC2C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1CCC2CCC([*])CC2C1,entry_CORE64_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.4,257.272,-1649225.084,-9.990334108,2.910974568,-0.0381745,-0.081210662,-0.033747323,27.68007801,33.63259099,25.11902431,24.28861872,-1.008145075,0.525201841,-0.920735598,23,10,1020/1020/1020/1020/1020/1020/1020/1020/1020/1020,1020,0,5099.269999999955/5099.269999999955/5099.269999999955/5099.269999999955/5099.269999999955/5099.269999999955/5099.269999999955/5099.269999999955/5099.269999999955/5099.269999999955,5099.27,5099.27,1,entry_CORE64_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.936217882,20.66731545,4.47e-12,4432.55167,4053.084379,3.53e-10,3.22e-10,2856796397.0,3119124179.0,0.000644049,0.000214683,22.77539574,1.017451404,0.078592859,6,1.5049926205574735,0.09587150714573425,2.2824541919324512,GAFF2_mod
b0b69f92-5be6-4452-8d1d-5ba67a1186df,entry_CORE116_SC1_NON_LADDER,CH3,,[*]Cc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE116_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.199,158.664,-1404602.352,-7.266659038,1.672614388,1.816521123,-0.895478622,-0.645346537,21.68041963,32.1067235,20.47371748,12.4608179,0.613879948,0.029944285,1.626767616,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032,7935.423,7935.423,1,entry_CORE116_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.255783335,18.50856568,1.3e-13,2850.465599,2811.639656,2.08e-10,2.05e-10,4818515782.0,4884944861.0,0.000183527,6.12e-05,20.96542876,1.265223036,0.047035706,1,1.7522245697518746,2.1255830036914793,3.335513978842142,GAFF2_mod
5efde105-5f34-4334-8d0e-847f051a7188,entry_CORE89_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2cc3ccc([*])cc3nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2cc3ccc([*])cc3nc2n1,entry_CORE89_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,277.371,276.0,-2266638.482,-8.642290435,-0.759783534,-1.127167176,-0.909812228,1.196691726,36.44189813,40.46743705,43.07212604,25.78613129,-10.89446206,-6.170680383,-0.441026822,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6964.344999999998/6964.344999999998/6964.344999999998/6964.344999999998/6964.344999999998/6964.344999999998/6964.344999999998/6964.344999999998/6964.344999999998/6964.344999999998,6964.345,6964.345,1,entry_CORE89_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117662112,22.21415555,1.25e-12,3402.400385,3122.827893,3.8e-10,3.48e-10,2655675208.0,2888473074.0,0.000626968,0.000208989,26.93004084,1.122184908,0.042819329,7,1.6628447794392318,1.8789186304752523,2.887237668508307,GAFF2_mod
7a8f9ffc-abde-419e-8dbb-eaf88cef57b0,entry_CORE34_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnn2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnn2ncc([*])cc12,entry_CORE34_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.3,222.24,-1762783.692,-8.370843265,0.477710292,-2.075483905,1.959060217,2.891434461,25.90275409,26.21296402,29.87918465,21.61611361,1.443877204,-2.77531413,-0.566520319,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998,6489.07,6489.07,1,entry_CORE34_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.109602774,17.95222544,1.63e-12,3628.258666,3313.910658,3.03e-10,2.77e-10,3305979980.0,3618466692.0,0.00059217,0.00019739,16.15620535,1.407416888,0.078454784,7,1.5884547406870972,4.062750745000792,2.9306053512113133,GAFF2_mod
795f013d-5bb8-4cf2-87cf-03911cfb1bbf,entry_CORE116_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE116_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.334,242.44,-1920969.037,-7.302299948,1.58452689,-2.085098899,-0.435457995,0.022197062,30.33357428,35.2941216,33.58722607,22.11937518,6.566960908,2.288643663,-2.340694731,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994,6703.422,6703.422,1,entry_CORE116_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.134443342,21.01588548,1.04e-12,3515.209958,3351.685741,2.52e-10,2.4e-10,3966696823.0,4160315974.0,0.000394673,0.000131558,26.03172421,1.249821161,0.080124158,6,1.6488144809389083,2.1302004116002475,2.9684103535538418,GAFF2_mod
e70e5e2f-7905-4139-9e74-3b9267798843,entry_CORE40_SC0_NON_LADDER,CH3,,[*]c1coc2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2ncc([*])nc12,entry_CORE40_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,118.095,100.888,-1092135.447,-9.287725321,0.308168348,-0.780014637,0.642018447,-0.01792402,12.41410163,17.79142347,12.37034565,7.080535753,0.804047846,-0.126504312,-0.213429192,90,10,998/998/998/998/998/998/998/998/998/998,998,0,10658.620000000054/10658.620000000054/10658.620000000054/10658.620000000054/10658.620000000054/10658.620000000054/10658.620000000054/10658.620000000054/10658.620000000054/10658.620000000054,10658.62,10658.62,1,entry_CORE40_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.351348955,20.29881507,2.67e-14,2270.968345,2238.142272,2.61e-10,2.58e-10,3827247378.0,3883361282.0,0.000196576,6.55e-05,23.33277331,1.107170694,0.03217319,0,1.6356485892952093,1.0104116936751544,2.7825170016634084,GAFF2_mod
e1043bc0-8529-4336-90ad-b5a6cb5d03ed,entry_CORE103_SC0_NON_LADDER,CH3,,[*]c1ccc2cn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2cn3ccc([*])cc3c2c1,entry_CORE103_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,165.195,156.968,-1359282.449,-6.905644981,1.020653439,-1.937552975,-0.520114883,0.141233278,23.58007548,36.24345348,22.65527427,11.84149869,-0.755321371,-1.838971257,0.180566508,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8289.820000000063/8289.820000000063/8289.820000000063/8289.820000000063/8289.820000000063/8289.820000000063/8289.820000000063/8289.820000000063/8289.820000000063/8289.820000000063,8289.82,8289.82,1,entry_CORE103_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.157687511,19.8045764,2.31e-13,2795.214922,2779.323404,3.98e-10,3.96e-10,2560845964.0,2576560900.0,0.000148073,4.94e-05,23.36238773,1.281550122,0.045318751,0,1.7732649113518022,2.0111135873600174,3.426018567831515,GAFF2_mod
ef34cf5e-f1c2-4d6a-9297-a1b73fa982be,entry_CORE28_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2ncc([*])nn12,entry_CORE28_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,174.207,167.4,-1495138.463,-8.611029917,-0.19044254,2.892895132,2.064481953,0.390174447,19.93575075,21.46660973,24.75446052,13.586182,-1.936740228,-0.81758642,0.807444219,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983/7520.970999999983,7520.971,7520.971,1,entry_CORE28_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.223803597,19.86689078,1.17e-12,3051.8469,2919.113092,2.26e-10,2.16e-10,4452531981.0,4646946551.0,0.000345001,0.000115,19.93183969,1.308344872,0.047290398,4,1.6244346352760985,3.575355098183081,2.9471327562845913,GAFF2_mod
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bedaba92-588b-4ca7-8e80-f2f8459206b3,entry_CORE0_SC2_NON_LADDER,CH3,,[*]CCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cccc([*])c1,entry_CORE0_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,104.152,116.736,-816650.7338,-9.031032219,1.972835494,-0.305932631,-0.022845964,0.028504641,13.76401507,16.96718835,13.07484959,11.25000726,0.855212042,-1.256215964,2.013612986,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008,6487.494,6487.494,1,entry_CORE0_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.045065719,19.35167493,1.89e-12,3637.628233,3391.345298,3.43e-10,3.2e-10,2918753057.0,3130301834.0,0.000541289,0.00018043,20.87872578,1.03339664,0.047937354,2,1.6136766507283784,0.30810587034363746,2.637348973105957,GAFF2_mod
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388f8ee1-7aa7-4267-8577-916c10b35d9f,entry_CORE102_SC0_NON_LADDER,CH3,,[*]c1cnc2nc3[nH]cc([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2nc3[nH]cc([*])c3nc2c1,entry_CORE102_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.159,143.736,-1485751.324,-8.678940336,-0.26741598,-2.31292022,-0.816240048,-0.137377991,20.7761594,33.15828103,18.59669478,10.57350238,1.140212915,2.256936339,-0.957989334,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004,9783.292,9783.292,1,entry_CORE102_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.300937981,19.5497508,8.91e-13,2605.745971,2410.543723,8.59e-10,7.94e-10,1165559577.0,1259837249.0,0.000850785,0.000283595,16.88184006,1.260955738,0.028224641,0,1.7452404707880997,2.4565668060232126,3.306820038876668,GAFF2_mod
f95f7b61-1999-437e-ba58-83f071b593f0,entry_CORE91_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2cc3ccc([*])nc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2cc3ccc([*])nc3nc12,entry_CORE91_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.279,215.16,-1856706.563,-8.013198067,0.152045026,-0.188117105,5.416706044,0.030643334,29.01588347,41.41106046,27.44542437,18.19116558,-3.386295914,5.1629215,-0.92842995,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008/7398.277000000008,7398.277,7398.277,1,entry_CORE91_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.199471223,21.52181774,5.74e-13,3032.839632,2943.326218,2.16e-10,2.09e-10,4641855578.0,4782153610.0,0.00027721,9.24e-05,28.95377206,1.617208548,0.031649984,4,1.7158076998426157,5.420058249338132,3.5612046108392077,GAFF2_mod
ba2c41e6-c439-49d6-8732-399a1f8b853d,entry_CORE37_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2ccc([*])cn12,entry_CORE37_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.243,179.824,-1368784.425,-7.221617171,1.372628708,-0.648272276,0.857484637,0.831165122,22.56158146,26.32538297,23.17942139,18.17994003,3.115463261,-2.581500588,3.426186161,38,10,996/996/996/996/996/996/996/996/996/996,996,0,6537.303999999996/6537.303999999996/6537.303999999996/6537.303999999996/6537.303999999996/6537.303999999996/6537.303999999996/6537.303999999996/6537.303999999996/6537.303999999996,6537.304,6537.304,1,entry_CORE37_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125335042,17.82460579,8.4e-13,3602.558081,3307.274986,2.65e-10,2.44e-10,3769767081.0,4106230198.0,0.000541599,0.000180533,15.55716922,1.054884797,0.048816974,4,1.6710400583425038,1.3588128298446835,2.8472596735853184,GAFF2_mod
b23b04f6-3866-4627-b64a-74e396499830,entry_CORE19_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]c2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]c2ccc([*])nc12,entry_CORE19_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.258,191.848,-1514244.646,-8.241721526,1.164899626,3.809718196,-0.881618304,1.06411494,22.80421726,24.77053047,27.12688581,16.51523551,0.458718132,0.777755902,-2.3551627,35,10,988/988/988/988/988/988/988/988/988/988,988,0,6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885/6549.0999999999885,6549.1,6549.1,1,entry_CORE19_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.130119674,19.86878132,1.08e-12,3527.499096,3337.670497,2.58e-10,2.44e-10,3879422546.0,4099946778.0,0.000429098,0.000143033,27.07452629,1.381240022,0.033836635,5,1.6150899077166596,4.052597213197054,2.989755432008208,GAFF2_mod
8b70d28f-19d4-4fc5-97a7-60566025e538,entry_CORE125_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE125_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.361,258.68,-2024253.093,-7.361265324,1.872419817,-2.487287587,1.601114731,2.27409369,31.4020651,29.58940798,36.32241056,28.29437676,-7.437522386,-2.21222909,0.03783424,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999,6339.095,6339.095,1,entry_CORE125_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.140561306,17.05088579,7.1e-13,3654.347905,3433.24381,2.78e-10,2.61e-10,3599101030.0,3829311940.0,0.000480779,0.00016026,14.78715634,1.413145612,0.068261115,7,1.6349200992907054,3.7311754224596974,3.08610934306473,GAFF2_mod
d20be166-47a1-4cd3-94a2-b7046e1225d3,entry_CORE9_SC1_NON_LADDER,CH3,,[*]CC1CN(C)CC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1CN(C)CC1[*],entry_CORE9_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,97.161,114.272,-764969.9345,-8.535667586,2.923369545,0.197212364,-0.078435864,0.560181382,11.81908354,13.05280423,11.69221413,10.71223227,0.056456493,-0.083118717,-0.145483232,55,10,998/998/998/998/998/998/998/998/998/998,998,0,5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956,5373.925,5373.925,1,entry_CORE9_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.020053625,17.64085464,1.06e-12,3689.154221,3602.188559,2.74e-10,2.68e-10,3648998017.0,3737272585.0,0.000284625,9.49e-05,18.8662815,1.23753771,0.031417259,1,1.5384596378938373,0.599039299224454,2.6043957674284375,GAFF2_mod
8cc4dad7-2af7-40ce-934c-5f65fb2752b0,entry_CORE162_SC2_NON_LADDER,CH3,,[*]CCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE162_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,175.456,-1507879.312,-7.289166738,2.025220798,2.524891387,1.295625487,-1.976523449,23.44287472,33.37749501,14.2773959,22.67373325,2.199383803,1.232228585,-0.825461778,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002,7501.336,7501.336,1,entry_CORE162_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.269533945,17.4234906,4.18e-13,2987.263326,2979.858775,2.07e-10,2.07e-10,4824968690.0,4836953103.0,8.04e-05,2.68e-05,16.95259525,1.523550308,0.043238635,2,1.761231087696878,3.4583763333618895,3.625485252269928,GAFF2_mod
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5243daae-dc97-419b-b493-396294d9d61b,entry_CORE25_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2ncc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2ncc([*])cc2c1,entry_CORE25_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,212.296,219.688,-1717618.635,-9.176614406,0.193213813,-2.655670755,0.291695029,-3.369072984,26.43295726,27.46722876,28.24238659,23.58925643,-6.870440074,1.206850302,3.99152279,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992/6611.245999999992,6611.246,6611.246,1,entry_CORE25_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.09527473,21.0907456,1.11e-12,3496.132447,3191.006467,2.69e-10,2.45e-10,3722808812.0,4078683070.0,0.000546577,0.000182192,20.04932597,1.310910708,0.044194485,6,1.6041244793426408,4.29980533517789,2.8841260532262982,GAFF2_mod
28bdbdbc-2408-4308-baaa-6a1535dfdcc3,entry_CORE125_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE125_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.253,192.192,-1611154.112,-7.296118386,2.009927963,3.150017029,-1.590382256,-0.156332028,25.20674825,32.7144129,22.05545401,20.85037784,0.080983619,6.030734765,4.24193815,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7291.431000000013/7291.431000000013/7291.431000000013/7291.431000000013/7291.431000000013/7291.431000000013/7291.431000000013/7291.431000000013/7291.431000000013/7291.431000000013,7291.431,7291.431,1,entry_CORE125_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.237474971,17.90281486,5.34e-13,3266.241335,3120.410738,2.05e-10,1.95e-10,4890423081.0,5118834950.0,0.000350484,0.000116828,19.40136141,1.560201203,0.05642805,3,1.7343076443584169,3.5321895059818393,3.568024208280041,GAFF2_mod
c18b5f6b-93c9-4b88-918a-20cafe1e8707,entry_CORE127_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE127_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.237,189.216,-1663297.887,-7.907027098,1.318429582,-1.850898783,1.168527817,-0.12849589,24.38199788,34.75888583,22.17358544,16.21352238,-0.286136156,3.163728185,1.044044897,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002,7525.076,7525.076,1,entry_CORE127_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.205729905,21.78754506,6.83e-13,3003.522821,2908.139893,2.35e-10,2.28e-10,4251660276.0,4391107539.0,0.000300131,0.000100044,30.26549685,1.09666865,0.032004245,3,1.675582361086033,2.1926684103531384,2.904244898782645,GAFF2_mod
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4e68bf39-fb57-4f79-b43f-96d94cf018b4,entry_CORE7_SC3_NON_LADDER,CH3,,[*]CCCC1CNCC([*])N1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1CNCC([*])N1,entry_CORE7_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,126.203,142.672,-1013655.873,-8.002115456,2.90263048,0.050236053,-0.22607206,-0.053154381,14.84309146,17.22105767,14.16648474,13.14173196,-0.80598021,0.155609514,-0.431913558,43,10,997/997/997/997/997/997/997/997/997/997,997,0,5456.798999999954/5456.798999999954/5456.798999999954/5456.798999999954/5456.798999999954/5456.798999999954/5456.798999999954/5456.798999999954/5456.798999999954/5456.798999999954,5456.799,5456.799,1,entry_CORE7_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.082342692,17.57439322,9.77e-13,4336.554071,4139.056468,2.55e-10,2.43e-10,3947736523.0,4126917209.0,0.000413255,0.000137752,17.50324658,2.096759968,0.039467834,3,1.55531438866576,0.23760813444231146,3.5157628155907474,GAFF2_mod
4b47fe52-c771-4885-8f75-22f68a6e7aef,entry_CORE31_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2ncc([*])nn12,entry_CORE31_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.192,154.976,-1349710.728,-7.970661299,0.149492253,0.619256696,0.613513794,1.104514374,19.29786606,22.40308122,17.58154718,17.90896977,-3.69724294,-0.821040489,4.470396682,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995,7512.094,7512.094,1,entry_CORE31_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.213613942,17.78693113,1.07e-12,2999.941216,2877.731129,2.16e-10,2.07e-10,4626727938.0,4822755543.0,0.000326333,0.000108778,16.83853086,1.082743989,0.057446431,3,1.6644353355080308,1.407064331628701,2.853088975087731,GAFF2_mod
9a6d2da6-a875-4c82-85c8-08d059fbd19c,entry_CORE144_SC1_NON_LADDER,CH3,,[*]Cc1coc2c1Cc1nc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2c1Cc1nc([*])ccc1C2,entry_CORE144_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,171.728,-1560066.351,-8.308676554,1.271454508,0.377209108,-0.916333104,0.38599222,21.02306826,27.86972973,20.90404366,14.29543139,0.283682163,-0.244443525,-3.426317941,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033,7908.1,7908.1,1,entry_CORE144_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.193175788,20.48374644,2.41e-13,2876.968086,2851.660685,2.39e-10,2.37e-10,4190805482.0,4227891218.0,0.000154501,5.15e-05,21.5326982,1.087305343,0.072093711,1,1.607101813869224,1.0634580680708379,2.6700815831417497,GAFF2_mod
73dfca2c-a444-4c73-898e-76188c2d8137,entry_CORE59_SC2_NON_LADDER,CH3,,[*]CCC1COC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1COC2NCC([*])C12,entry_CORE59_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,139.198,146.376,-1165893.015,-8.827683883,2.796338249,-0.482369949,1.822876245,1.676967234,15.15715005,17.94345732,13.05040546,14.47758736,0.694389892,0.211990507,0.288392974,43,10,997/997/997/997/997/997/997/997/997/997,997,0,6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963,6015.584,6015.584,1,entry_CORE59_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.114268605,16.10749273,3.16e-13,3510.29732,3441.956609,2.08e-10,2.04e-10,4806593510.0,4902018864.0,0.000229721,7.66e-05,16.05380956,1.224536257,0.027562119,2,1.524195774711807,2.523445596043864,2.5477090166493253,GAFF2_mod
55c9121a-b7db-46f6-a27b-7235371919a8,entry_CORE34_SC3_NON_LADDER,CH3,,[*]CCCc1cnn2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnn2ncc([*])cc12,entry_CORE34_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.192,155.232,-1349693.636,-8.384941216,0.470307294,-1.382342467,2.62902683,2.776011288,18.75706933,21.42739069,19.81285255,15.03096474,3.967049292,-2.400219825,2.100079825,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7512.093999999996/7512.093999999996/7512.093999999996/7512.093999999996/7512.093999999996/7512.093999999996/7512.093999999996/7512.093999999996/7512.093999999996/7512.093999999996,7512.094,7512.094,1,entry_CORE34_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.21975556,17.30669755,6.04e-13,3184.124844,2874.086883,3.77e-10,3.41e-10,2652209819.0,2938082393.0,0.000688897,0.000229632,19.37038067,1.359793925,0.019323724,3,1.6450466431652828,4.065573937346966,3.0659723831893655,GAFF2_mod
18da5a86-1c20-4eeb-bd1a-45525fe3b327,entry_CORE24_SC1_NON_LADDER,CH3,,[*]Cc1cnc2ncc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2ncc([*])nc2n1,entry_CORE24_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.137,127.128,-1285497.884,-9.416496379,-0.570053645,-0.790134937,0.035775038,-0.186602218,16.60905051,25.42216084,9.060413376,15.34457731,-1.066517896,-0.957543011,0.515544857,66,10,998/998/998/998/998/998/998/998/998/998,998,0,9543.112000000014/9543.112000000014/9543.112000000014/9543.112000000014/9543.112000000014/9543.112000000014/9543.112000000014/9543.112000000014/9543.112000000014/9543.112000000014,9543.112,9543.112,1,entry_CORE24_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.250946638,21.99626032,5.91e-13,2519.312756,2449.647136,2.53e-10,2.46e-10,3946133044.0,4058314434.0,0.000271034,9.03e-05,29.67372286,1.096675066,0.031577822,1,1.6474718901654106,0.812658267523573,2.8108386948851907,GAFF2_mod
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50271532-134b-4847-bb23-e9815cb27b1d,entry_CORE106_SC1_NON_LADDER,CH3,,[*]Cc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2oc3ncc([*])nc3c2n1,entry_CORE106_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.17,157.464,-1641186.072,-9.08929763,-0.161730295,-1.376363075,-0.845814875,-0.148895171,21.31112321,32.85969834,19.60158975,11.47208155,0.532483984,-0.82295235,1.796674026,52,10,996/996/996/996/996/996/996/996/996/996,996,0,9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004/9554.91000000004,9554.91,9554.91,1,entry_CORE106_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.277348825,21.26158649,1.32e-12,2712.476039,2586.486219,4.26e-10,4.06e-10,2392724883.0,2505512476.0,0.000476515,0.000158838,22.15941395,1.105021594,0.035219278,1,1.6730620275386614,1.6223279227523146,2.904158141991777,GAFF2_mod
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65cc80a2-6d80-46b2-885b-56f4bc0185df,entry_CORE26_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2ccc([*])cc2c1,entry_CORE26_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.347,244.296,-1736636.694,-8.162302799,0.783355828,-0.092046692,-0.231905644,-0.111550873,29.8883346,33.70897445,28.28865576,27.66737359,0.426757866,7.105456018,3.305348792,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6087.438999999992/6087.438999999992/6087.438999999992/6087.438999999992/6087.438999999992/6087.438999999992/6087.438999999992/6087.438999999992/6087.438999999992/6087.438999999992,6087.439,6087.439,1,entry_CORE26_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.025268625,22.29763626,4.14e-12,3719.441201,3390.497622,4.47e-10,4.08e-10,2250626992.0,2466339561.0,0.000707435,0.000235812,29.78088468,1.053187948,0.031944476,7,1.605317252071832,0.2733064552736721,2.6302314277994574,GAFF2_mod
ca2962a6-d984-4b72-8623-a5fb4d783ed6,entry_CORE158_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE158_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,255.528,-2076402.437,-7.607010034,1.747838176,-0.01236277,-1.503045869,0.822005668,30.74431706,23.76779773,30.96861327,37.49654018,-1.148249459,2.288929953,-6.71278997,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE158_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136909442,22.39613786,3.01e-12,3633.86486,3277.33666,3.59e-10,3.24e-10,2790218078.0,3092259976.0,0.000693965,0.000231322,34.50276795,1.302290014,0.055932089,7,1.6128997474819637,1.7131821387768913,2.9037356094273825,GAFF2_mod
fa910861-a826-4f84-a7dd-9096eb5aa9ec,entry_CORE100_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2cc3ncc([*])c3cc2c1,entry_CORE100_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.275,216.272,-1866581.063,-7.433845431,-0.898254655,-6.656100183,-2.564911295,-1.916985926,31.66463576,48.94917071,25.76635483,20.27838172,1.511986515,7.71916717,0.088189502,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195,7398.145,7398.145,1,entry_CORE100_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.190455783,20.94631047,6.68e-13,3008.198809,2915.781282,2.31e-10,2.23e-10,4337369090.0,4474869113.0,0.000290703,9.69e-05,23.63874894,1.234788708,0.029687774,4,1.7959364775972029,7.386289639449112,3.4601765395642485,GAFF2_mod
477f06bb-ddf4-4d77-9b54-8e035a8c196b,entry_CORE146_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c(c1)Cc1c([*])cnn1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c(c1)Cc1c([*])cnn1C2,entry_CORE146_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.253,192.216,-1611159.354,-8.852681286,1.565650622,2.915191641,-0.707240092,1.138278895,24.00246872,32.50014057,15.81367939,23.6935862,0.18302531,0.350016165,-1.01364963,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7291.431000000011/7291.431000000011/7291.431000000011/7291.431000000011/7291.431000000011/7291.431000000011/7291.431000000011/7291.431000000011/7291.431000000011/7291.431000000011,7291.431,7291.431,1,entry_CORE146_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.166360469,17.82470521,4.42e-13,2985.974438,2917.328237,2.1e-10,2.05e-10,4762752169.0,4874861846.0,0.000236612,7.89e-05,16.17008396,1.131640817,0.065082089,2,1.6390068399948132,3.2084590840917486,2.8179842385497835,GAFF2_mod
c4a92e6a-2770-4810-8509-9d094f460846,entry_CORE90_SC1_NON_LADDER,CH3,,[*]Cc1cnc2cc3ccc([*])cc3cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2cc3ccc([*])cc3cc2n1,entry_CORE90_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.221,179.888,-1604861.392,-8.030035104,-0.374866189,0.164855882,-0.230043494,0.109123104,26.85774109,42.90376573,19.21986565,18.44959188,-3.862937714,-3.73680554,-4.877806948,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8295.573000000048/8295.573000000048/8295.573000000048/8295.573000000048/8295.573000000048/8295.573000000048/8295.573000000048/8295.573000000048/8295.573000000048/8295.573000000048,8295.573,8295.573,1,entry_CORE90_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158428254,20.91298039,7.5e-13,2678.446387,2646.038248,3.5e-10,3.46e-10,2860306798.0,2895309487.0,0.000209218,6.97e-05,17.50986277,1.069400707,0.033914551,1,1.7521758382177728,0.3033237919918594,3.1395208750341546,GAFF2_mod
8001aaf7-5469-41d0-bd25-870a4a0d3040,entry_CORE99_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2nc3ncc([*])cc3cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2nc3ncc([*])cc3cn12,entry_CORE99_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,266.348,261.136,-2208612.745,-7.992031878,-0.626077671,-0.7992413,-4.23353934,5.811092008,33.09014176,34.37203135,34.73735531,30.16103861,-10.29899035,-6.403396757,2.634865011,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989,6955.118,6955.118,1,entry_CORE99_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.159383849,21.740282,1.2e-12,3457.325846,3183.72545,2.98e-10,2.74e-10,3363650943.0,3651455521.0,0.000559823,0.000186608,35.58277189,1.514348912,0.058848778,7,1.6468479446031246,7.233977628137565,3.226457064643536,GAFF2_mod
f6be08a1-1333-40bb-8dc1-87b37dbf971a,entry_CORE134_SC1_NON_LADDER,CH3,,[*]Cc1ccc2nc3ncc([*])cn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2nc3ncc([*])cn3c2n1,entry_CORE134_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.186,160.864,-1589034.326,-8.364189676,-0.034818342,-0.974064699,3.3769974,-1.183401325,22.32847704,33.87410954,20.49653633,12.61478523,1.669536349,-0.867832001,-3.218271754,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026/9139.370000000026,9139.37,9139.37,1,entry_CORE134_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.303552046,20.56954621,1.2e-12,2913.23919,2815.378746,1.91e-10,1.85e-10,5223881866.0,5405431023.0,0.000285027,9.5e-05,20.51571651,1.188257315,0.044530766,1,1.7393044171842498,3.708551222978655,3.213437170636643,GAFF2_mod
f71052e3-ab44-4c1d-a1a7-5ef4a74bb981,entry_CORE158_SC0_NON_LADDER,CH3,,[*]c1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE158_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.156,138.84,-1353481.817,-7.712923307,1.789184413,-1.820511649,0.667298147,-0.264645941,18.51094332,27.21888707,17.1887624,11.12518049,0.579611393,0.069628762,-2.441579759,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066/9029.118000000066,9029.118,9029.118,1,entry_CORE158_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.328853546,48.38041582,3.82e-13,2635.097995,2632.382078,2.22e-10,2.22e-10,4505221055.0,4509869170.0,5.15e-05,1.72e-05,151.3486322,1.401127555,0.049505573,0,1.7318660888221376,1.9569330482216576,3.400487704612088,GAFF2_mod
71ab4331-0bc7-4491-b3c9-5a99c7f9b5e0,entry_CORE157_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE157_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.237,188.92,-1663301.079,-7.530902444,1.86850297,-0.006877785,0.217428967,-1.067305347,24.32411282,35.06623566,15.93785415,21.96824863,2.374853259,-0.268249727,-1.454859393,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021,7525.076,7525.076,1,entry_CORE157_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.240198674,21.55646752,5.66e-13,2991.958235,2872.647677,1.92e-10,1.84e-10,5214415379.0,5430927427.0,0.000307348,0.000102449,25.81756048,1.272464246,0.068135373,3,1.69838858644388,1.0892489905214435,3.156988036562841,GAFF2_mod
6e70daee-3943-44a4-bcae-34687ebb1464,entry_CORE16_SC3_NON_LADDER,CH3,,[*]CCCc1con2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1con2ccc([*])c12,entry_CORE16_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,147.177,145.568,-1259520.462,-7.649845805,2.136086937,-1.365802198,0.781445499,0.46023386,16.97570004,19.5457549,15.14203614,16.23930909,-2.050079224,-0.044589694,2.751920367,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7388.920000000004/7388.920000000004/7388.920000000004/7388.920000000004/7388.920000000004/7388.920000000004/7388.920000000004/7388.920000000004/7388.920000000004/7388.920000000004,7388.92,7388.92,1,entry_CORE16_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.224652106,17.83718963,9.83e-13,3128.182644,2958.55292,2.31e-10,2.19e-10,4337497390.0,4585335857.0,0.000399549,0.000133183,20.7701958,1.080381163,0.045767439,3,1.6311651463389574,1.6394779406443654,2.741080897630992,GAFF2_mod
8422ccf8-a9f6-46c7-824b-85c599f4157b,entry_CORE70_SC0_NON_LADDER,CH3,,[*]C1CNC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1CNC2CCC([*])CC12,entry_CORE70_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,123.199,136.576,-968393.1454,-8.755052984,2.762740357,-0.669396472,-1.151300274,-0.112561327,14.30238842,15.78473612,14.17726497,12.94516418,-0.331564582,0.194405691,-0.007216646,45,10,998/998/998/998/998/998/998/998/998/998,998,0,5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963,5574.025,5574.025,1,entry_CORE70_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.042915286,17.59313788,7.78e-14,3823.708009,3758.116148,2.03e-10,1.99e-10,4930991914.0,5017063295.0,0.000214941,7.16e-05,17.75461382,1.281175734,0.036233509,0,1.5228670055800886,1.3365081406315948,2.6002996506844656,GAFF2_mod
1d147e48-29d2-4686-a029-4e9a4a5f613f,entry_CORE129_SC0_NON_LADDER,CH3,,[*]c1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2oc3ncc([*])n3c2c1,entry_CORE129_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,157.132,130.512,-1437767.929,-8.919058118,0.585940428,-2.207182215,-5.034487444,-0.968435337,16.76469725,24.81184881,16.0169853,9.465257642,0.504023844,-0.20927076,1.363172412,66,10,998/998/998/998/998/998/998/998/998/998,998,0,10400.782000000045/10400.782000000045/10400.782000000045/10400.782000000045/10400.782000000045/10400.782000000045/10400.782000000045/10400.782000000045/10400.782000000045/10400.782000000045,10400.782,10400.782,1,entry_CORE129_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.356496251,20.63202729,8.53e-13,2389.531216,2371.592195,3.2e-10,3.17e-10,3177207738.0,3198323774.0,0.000146803,4.89e-05,24.47205651,1.175539173,0.013093466,0,1.6507610014574885,5.581718745687233,2.9005510569329305,GAFF2_mod
d39ed199-aba9-450d-8e5a-d83a23f85134,entry_CORE20_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnn2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnn2ncc([*])nc12,entry_CORE20_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,202.261,201.464,-1701630.765,-8.793723059,-0.190209525,0.738488285,2.000723051,-0.809062406,23.06818626,21.26737694,26.6052672,21.33191464,-0.106058886,-3.328284188,3.463548494,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795/6906.9439999999795,6906.944,6906.944,1,entry_CORE20_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.156716601,19.43858763,1.58e-12,3544.95585,3157.760449,3.29e-10,2.93e-10,3051518582.0,3423269198.0,0.000699984,0.000233328,13.78958853,1.156774321,0.025800486,6,1.5799755180810622,2.2809733998202386,2.653096958735521,GAFF2_mod
e1deb889-0fc7-4e65-b933-0752469746f2,entry_CORE1_SC5_NON_LADDER,CH3,,[*]CCCCCc1cncc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cncc([*])c1,entry_CORE1_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,147.221,162.864,-1168596.037,-9.367511904,1.388409025,0.655943412,-0.114839189,-2.310467076,18.24267617,20.27302382,16.31310113,18.14190357,-2.320572517,-0.71332497,0.445787827,41,10,992/992/992/992/992/992/992/992/992/992,992,0,6066.13099999998/6066.13099999998/6066.13099999998/6066.13099999998/6066.13099999998/6066.13099999998/6066.13099999998/6066.13099999998/6066.13099999998/6066.13099999998,6066.131,6066.131,1,entry_CORE1_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.025073212,18.79837718,4.64e-12,3745.688416,3473.610142,3.23e-10,2.99e-10,3099973031.0,3342704489.0,0.000547313,0.000182438,19.30304976,1.693850794,0.035987954,5,1.5538534248079792,2.4045182279110238,3.1083112597874862,GAFF2_mod
5ce9a5b4-b183-47fd-9ebb-f24faeb7b2cd,entry_CORE26_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2ccc([*])cc2c1,entry_CORE26_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.266,194.32,-1426818.913,-8.168199665,0.883009744,0.327951611,0.051053869,-0.001329804,24.95636151,32.69780715,20.59218005,21.57909732,4.610058525,-1.500097138,2.735138874,35,10,988/988/988/988/988/988/988/988/988/988,988,0,6409.380000000007/6409.380000000007/6409.380000000007/6409.380000000007/6409.380000000007/6409.380000000007/6409.380000000007/6409.380000000007/6409.380000000007/6409.380000000007,6409.38,6409.38,1,entry_CORE26_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.071048687,21.35479813,1.3e-12,3408.07765,3204.609131,3.19e-10,2.99e-10,3142635196.0,3341997455.0,0.000480444,0.000160148,24.85288203,1.053526588,0.034409489,4,1.6617480177468946,0.3319043914684512,2.8149330624857334,GAFF2_mod
5eae7bf0-b8e3-4b55-9a83-c4ac50c034ae,entry_CORE112_SC1_NON_LADDER,CH3,,[*]Cc1cnc2nn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2nn3ccc([*])cc3c2c1,entry_CORE112_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.198,165.12,-1546818.107,-7.796801119,0.480462695,1.513111847,-4.310794861,-0.882663658,23.73721178,36.8680125,21.94947096,12.39415188,-2.074517217,-1.686912688,2.011575617,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8546.376000000037/8546.376000000037/8546.376000000037/8546.376000000037/8546.376000000037/8546.376000000037/8546.376000000037/8546.376000000037/8546.376000000037/8546.376000000037,8546.376,8546.376,1,entry_CORE112_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.25184857,18.80721043,7.07e-13,2738.301171,2695.156718,2.11e-10,2.08e-10,4742928333.0,4818816185.0,0.00019445,6.48e-05,21.94464035,1.360369767,0.033256226,1,1.7654136976961217,4.653123137024175,3.477055291013093,GAFF2_mod
3fdd28a1-1a3d-4737-8720-cbbf53ec96b9,entry_CORE129_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2oc3ncc([*])n3c2c1,entry_CORE129_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,241.294,231.112,-2057415.371,-8.812082789,0.653342519,-4.466451049,-2.910670946,3.221457018,27.39612562,28.27712065,27.27830095,26.63295524,7.655433017,-0.393487102,4.469095769,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994,7268.89,7268.89,1,entry_CORE129_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.195379552,20.07545104,1.03e-12,3267.330886,3104.758053,2.33e-10,2.21e-10,4295468730.0,4519866184.0,0.000387761,0.000129254,20.74302863,1.325765632,0.034081529,6,1.6005603216300333,6.228882375500695,2.8875589751764354,GAFF2_mod
09f10866-cc92-44e4-97ac-afd8306b4e95,entry_CORE24_SC0_NON_LADDER,CH3,,[*]c1cnc2ncc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2ncc([*])nc2n1,entry_CORE24_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.11,110.648,-1182202.508,-9.542310301,-0.753185791,9.24e-05,1.05e-05,-9.42e-06,14.28458002,21.95114086,10.55833086,10.34426835,0.910162035,-0.080758014,2.872548891,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,10829.200000000024/10829.200000000024/10829.200000000024/10829.200000000024/10829.200000000024/10829.200000000024/10829.200000000024/10829.200000000024/10829.200000000024/10829.200000000024,10829.2,10829.2,1,entry_CORE24_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.213218453,28.49740713,7.4e-13,2305.395998,2294.913819,4.76e-10,4.74e-10,2099750974.0,2109322003.0,0.000141986,4.73e-05,46.41608467,1.079614045,0.092360047,0,1.586836931700094,9.347056435049485e-05,2.5976654928073692,GAFF2_mod
a915d16f-63c1-42f2-80ed-5123b940148d,entry_CORE90_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2cc3ccc([*])cc3cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2cc3ccc([*])cc3cc2n1,entry_CORE90_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,262.356,263.592,-2121225.244,-8.017554558,-0.446961435,-0.083882488,-0.450087652,0.193949093,36.11456544,52.08423379,25.7529021,30.50656042,-5.45581244,-6.260347123,-3.229272793,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6851.326000000004/6851.326000000004/6851.326000000004/6851.326000000004/6851.326000000004/6851.326000000004/6851.326000000004/6851.326000000004/6851.326000000004/6851.326000000004,6851.326,6851.326,1,entry_CORE90_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.10807219,21.53339477,1.76e-12,3308.774564,3179.13521,2.71e-10,2.6e-10,3694989233.0,3845537007.0,0.000359989,0.000119996,26.92438574,1.064817793,0.061768278,6,1.6959390896324003,0.4972237091606412,2.9410271887431745,GAFF2_mod
037f3de9-19dd-49ce-9b6b-ff894d4b1281,entry_CORE160_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE160_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,255.464,-2076296.185,-7.084435564,0.416038767,3.385066409,-5.092544767,0.804083447,33.62051708,31.3563138,47.3495823,22.15565513,-3.683975141,2.827912323,0.205810873,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE160_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.146181123,17.95534065,1.09e-12,3599.644826,3401.963812,2.82e-10,2.67e-10,3547384555.0,3753459781.0,0.00046134,0.00015378,19.80110606,1.413241287,0.045154082,7,1.693431565511324,6.16759572175241,3.2809517540701334,GAFF2_mod
45f7aaee-5670-40da-8a19-9780533a8a3f,entry_CORE5_SC5_NON_LADDER,CH3,,[*]CCCCCC1CCCC([*])C1,1,,1000,10,0.05,300,1,atactic,syndiotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1CCCC([*])C1,entry_CORE5_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,152.281,184.736,-1135988.763,-10.37983151,2.919818304,0.024482022,-0.066137698,0.004614874,19.17426338,22.28039351,17.39131082,17.8510858,0.13550689,-0.058005747,0.398092358,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,4903.061999999951/4903.061999999951/4903.061999999951/4903.061999999951/4903.061999999951/4903.061999999951/4903.061999999951/4903.061999999951/4903.061999999951/4903.061999999951,4903.062,4903.062,1,entry_CORE5_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.91441115,20.99869124,4.67e-12,4598.491544,4291.0554,3.69e-10,3.44e-10,2713458564.0,2907796918.0,0.000587247,0.000195749,24.17775092,1.027912496,0.054188043,5,1.4926361117329792,0.07067433452098126,2.2558750580493467,GAFF2_mod
7c1a344f-f61d-4f54-b28c-5d3dbb06712f,entry_CORE23_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2ccc([*])cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2ccc([*])cc2n1,entry_CORE23_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.269,202.456,-1614353.735,-9.084394918,0.085924539,-0.274163181,0.127389288,-0.146533231,25.02874178,29.70429223,26.2305588,19.15137431,3.494169986,5.116423296,0.918962161,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998,6771.216,6771.216,1,entry_CORE23_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.103629887,19.8490703,1.26e-12,3409.619622,3208.972576,3.07e-10,2.89e-10,3255211240.0,3458464101.0,0.000476237,0.000158746,17.86155947,1.06636602,0.035729563,5,1.6203730882538665,0.3359545628511169,2.6919749651373728,GAFF2_mod
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9d4a469c-bf66-4661-9a43-48ba3d5e2f68,entry_CORE22_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]n2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]n2ncc([*])c12,entry_CORE22_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,175.235,178.488,-1456082.098,-7.972844217,1.923105016,0.242906979,-3.053600953,-0.439121912,20.31775211,22.34113965,23.02848886,15.58362783,0.10987508,-1.872988884,-1.382787003,38,10,996/996/996/996/996/996/996/996/996/996,996,0,6688.999999999977/6688.999999999977/6688.999999999977/6688.999999999977/6688.999999999977/6688.999999999977/6688.999999999977/6688.999999999977/6688.999999999977/6688.999999999977,6689.0,6689.0,1,entry_CORE22_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.18995042,18.44779173,8.55e-13,3816.091339,3275.165755,3.15e-10,2.71e-10,3175244894.0,3698981904.0,0.00082133,0.000273777,22.57729928,1.435870347,0.053502341,5,1.6129090139030209,3.0945614607255663,3.0373458341296153,GAFF2_mod
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a8e188a5-deda-45a2-a572-ea4a8df8662f,entry_CORE99_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2nc3ncc([*])cc3cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2nc3ncc([*])cc3cn12,entry_CORE99_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.294,227.832,-2002064.01,-7.967668676,-0.582835455,-2.440925739,-3.369573018,-6.444961389,30.88697326,46.02443366,19.41444787,27.22203825,-0.413773495,-4.577081802,4.763547047,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998,7417.184,7417.184,1,entry_CORE99_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.205705723,22.77579618,6.26e-13,3184.366703,3088.181838,1.92e-10,1.86e-10,5213162678.0,5375300474.0,0.000272094,9.07e-05,32.31267525,1.553170603,0.060485056,5,1.7182333222423622,7.671353732728477,3.505496352664026,GAFF2_mod
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ff2806ce-954b-49e7-8fdc-fa9855a167ca,entry_CORE25_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ncc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ncc([*])cc2c1,entry_CORE25_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.215,169.216,-1407800.635,-9.195132931,0.196548056,-2.244258037,3.312460368,-1.469729951,21.48839225,28.86812207,21.08060464,14.51645003,3.711823623,2.937208186,-0.692530921,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011,7349.315,7349.315,1,entry_CORE25_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.159781064,22.06986704,7.51e-13,3284.956084,3060.394443,2.72e-10,2.54e-10,3688606281.0,3952745217.0,0.00048223,0.000160743,35.02714898,1.260571439,0.056412055,3,1.660388812198655,4.262533748262441,3.01746244667446,GAFF2_mod
f07f417f-ec54-47a1-bada-5f49e43b807b,entry_CORE134_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2nc3ncc([*])cn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2nc3ncc([*])cn3c2n1,entry_CORE134_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.294,228.072,-2002129.038,-8.381807423,-0.087628229,-3.101027621,1.473233121,1.0746241,29.24727644,33.22995552,28.93572936,25.57614442,5.723476076,2.186235186,8.321044047,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998,7417.184,7417.184,1,entry_CORE134_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.204050184,17.94464116,5e-13,3112.195634,2854.500622,3.31e-10,3.03e-10,3028279743.0,3301350856.0,0.000584173,0.000194724,12.31449894,1.165377055,0.045030662,5,1.668243310127201,3.5974442443653145,2.9484127967841602,GAFF2_mod
149e253c-144c-40f3-922f-deff050f159c,entry_CORE154_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE154_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.321,243.96,-2105414.396,-8.671783233,0.071924096,-2.192475956,-2.284079429,-1.73774051,31.00818544,34.13578962,37.39700388,21.49176282,-5.905704607,1.091450122,4.4748201,28,10,988/988/988/988/988/988/988/988/988/988,988,0,7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945,7095.058,7095.058,1,entry_CORE154_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.164877898,17.22794894,6.06e-13,3172.668533,3028.220538,2.6e-10,2.48e-10,3861189187.0,4044488741.0,0.000381148,0.000127049,14.22153171,1.281463343,0.05155862,6,1.6418478989470333,3.6116079155570224,2.9771278662767875,GAFF2_mod
5b36362f-de06-4b19-905c-0ea5d9c04953,entry_CORE166_SC2_NON_LADDER,CH3,,[*]CCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2[nH]c3occ([*])c3c12,entry_CORE166_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,173.171,154.616,-1554113.087,-7.697992165,2.75091086,-0.157580036,0.15662456,0.400928463,18.28980839,22.1139826,20.56095385,12.19448873,2.357956485,0.860261699,-1.451767545,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032/8688.620000000032,8688.62,8688.62,1,entry_CORE166_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.384730587,17.84826902,3.88e-13,2899.419086,2794.358361,1.76e-10,1.7e-10,5679023661.0,5892369859.0,0.000291647,9.72e-05,17.87687737,1.445018708,0.035128476,2,1.6594570263690185,0.45837359542680606,3.1988163303655055,GAFF2_mod
a34247de-8ac6-4bd2-871e-f0871cadac84,entry_CORE1_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cncc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cncc([*])c1,entry_CORE1_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,175.275,196.344,-1375143.377,-9.402888879,1.315454321,0.809897655,-2.230309358,0.070969805,21.38437017,22.19734892,22.35111321,19.60464839,0.737020631,-1.264185761,-2.296359826,33,10,998/998/998/998/998/998/998/998/998/998,998,0,5814.144999999973/5814.144999999973/5814.144999999973/5814.144999999973/5814.144999999973/5814.144999999973/5814.144999999973/5814.144999999973/5814.144999999973/5814.144999999973,5814.145,5814.145,1,entry_CORE1_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.990752314,21.27446332,8.95e-12,3883.830547,3565.125818,3.73e-10,3.42e-10,2684365892.0,2924253961.0,0.000626347,0.000208782,28.81777243,1.763969417,0.035592917,7,1.5218505031682508,2.3738683108333136,3.079998370993458,GAFF2_mod
15473aef-889b-4219-9918-2c527204ed90,entry_CORE21_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2[nH]cc([*])c12,entry_CORE21_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,189.258,195.432,-1569475.19,-7.80307254,2.792673478,0.806010059,0.964905843,-0.143021271,21.94618756,23.01160275,20.45097989,22.37598004,2.427515173,-0.223941196,-0.88116437,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983,6464.842,6464.842,1,entry_CORE21_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.151842215,19.37327878,2.06e-12,3860.520772,3431.119542,3.23e-10,2.87e-10,3093240166.0,3480292737.0,0.000729297,0.000243099,22.82527408,1.300114696,0.034069892,6,1.5888350471866461,1.2653657909960976,2.8245115031685923,GAFF2_mod
b8284e24-464b-4ba7-83b9-45f2d400ab8c,entry_CORE106_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2oc3ncc([*])nc3c2n1,entry_CORE106_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.251,207.744,-1951006.89,-9.10415286,-0.199890644,-0.85474809,0.689141717,-0.618541772,26.65129805,37.53712228,21.92865773,20.48811413,-3.72688685,0.412305762,-4.304053009,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011/7913.855000000011,7913.855,7913.855,1,entry_CORE106_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.21343036,20.01804618,1.73e-12,2943.15215,2780.024971,3.42e-10,3.23e-10,2929009222.0,3100799664.0,0.000474472,0.000158157,19.33092286,1.087709359,0.047088947,4,1.6442043255139438,1.2602001932936115,2.7911172230387624,GAFF2_mod
53da9d8f-59dd-467f-9a14-a95062cd4f6d,entry_CORE42_SC2_NON_LADDER,CH3,,[*]CCc1coc2occ([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2occ([*])c12,entry_CORE42_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,134.134,125.376,-1208522.883,-8.267860386,2.451004841,-1.149995056,-1.179587739,-0.708131886,14.02206568,17.21254816,14.06491048,10.78873839,-0.664871998,-0.433386101,2.10858502,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8346.378000000032/8346.378000000032/8346.378000000032/8346.378000000032/8346.378000000032/8346.378000000032/8346.378000000032/8346.378000000032/8346.378000000032/8346.378000000032,8346.378,8346.378,1,entry_CORE42_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.315036549,19.40935765,7.95e-13,2908.859929,2732.503484,2.66e-10,2.5e-10,3760485070.0,4003042583.0,0.000453199,0.000151066,20.15435406,1.115217699,0.051057973,2,1.6101593972291355,1.793144341873652,2.7078309834852927,GAFF2_mod
1480b000-77c9-4032-b29f-a2e0fbc4531f,entry_CORE161_SC2_NON_LADDER,CH3,,[*]CCc1ccc(Nc2cc([*])c[nH]2)cn1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc(Nc2cc([*])c[nH]2)cn1,entry_CORE161_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,185.23,181.488,-1553177.797,-8.160012351,1.526854807,-2.01346657,0.482162973,-1.236929247,22.65062291,30.49618365,18.47451158,18.9811735,-0.042203512,1.438012218,1.304890786,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27,7439.27,7439.27,1,entry_CORE161_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.227569292,23.49206971,7.54e-13,3113.136519,3057.277435,1.74e-10,1.71e-10,5740315192.0,5845155928.0,0.000199056,6.64e-05,40.98346935,1.745828469,0.031795481,2,1.6817573282936369,2.411746819863924,3.5741361802693516,GAFF2_mod
bf770a3d-b726-4805-917f-d1d7b7e46dd7,entry_CORE32_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2ccc([*])cc12,entry_CORE32_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,157.216,163.056,-1265565.275,-7.770979122,1.702516328,0.667439946,-1.993095391,-0.281122547,20.10146603,22.94051455,23.31540926,14.04847428,1.878333136,-2.133894981,-0.671914737,43,10,997/997/997/997/997/997/997/997/997/997,997,0,6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005,6790.358,6790.358,1,entry_CORE32_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.148476088,19.58759051,6e-13,3404.630836,3180.447036,2.47e-10,2.31e-10,4044833775.0,4330019325.0,0.000460224,0.000153408,25.63412187,1.272700382,0.024630936,3,1.6628495948990307,2.1205978415469757,3.0377691572558705,GAFF2_mod
53ae43f8-bca4-4790-baad-549df81d0d80,entry_CORE45_SC0_NON_LADDER,CH3,,[*]c1con2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1con2ncc([*])c12,entry_CORE45_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,106.084,91.592,-991800.8153,-8.632086521,1.665255662,1.995606749,2.62649217,0.108447825,10.67565279,14.42407539,10.76148585,6.841397115,0.213316717,-0.891779218,0.512579816,99,10,998/998/998/998/998/998/998/998/998/998,998,0,10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033/10532.386000000033,10532.386,10532.386,1,entry_CORE45_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.33462688,21.72389204,3.76e-13,2366.515147,2344.381577,3.33e-10,3.3e-10,3005959296.0,3034365354.0,0.000180257,6.01e-05,37.46674852,1.093191049,0.049731387,0,1.592861552477063,3.300404270157353,2.6303989743596397,GAFF2_mod
1d98d36c-ab67-4c8b-9579-66d3686baf61,entry_CORE91_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]c2cc3ccc([*])nc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]c2cc3ccc([*])nc3nc12,entry_CORE91_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.306,231.72,-1959990.211,-8.083947231,0.062647496,-3.618870286,-3.732238084,2.968401286,30.29315673,33.51704684,36.45544771,20.90697564,-6.279232925,-1.710140359,-5.499855809,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002,7149.25,7149.25,1,entry_CORE91_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179161823,17.90021647,1.08e-12,3408.278413,3167.805431,2.38e-10,2.22e-10,4196548338.0,4514422487.0,0.000474114,0.000158038,16.50085065,1.437034647,0.035441547,5,1.6841689252588352,5.9864204210262555,3.2734596158075,GAFF2_mod
b2419950-fab4-433c-bdb4-1cb3b29edb93,entry_CORE12_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnn2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnn2ccc([*])cc12,entry_CORE12_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.312,226.456,-1720718.611,-7.85981694,1.079446816,0.450567608,1.175008367,-1.515156314,26.49581753,25.12462481,30.96243408,23.40039369,-2.304371936,-3.119618501,-1.726691453,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981/6245.117999999981,6245.118,6245.118,1,entry_CORE12_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.085447827,19.98172982,1.91e-12,3611.978393,3399.686528,2.48e-10,2.33e-10,4033882856.0,4285561137.0,0.000435991,0.00014533,26.59992691,1.115783226,0.061442311,7,1.5922492335413263,1.969607698947411,2.6510408477129412,GAFF2_mod
1bb7382a-ccf8-4f6a-9b5f-c8c09f67fb30,entry_CORE101_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2nc3occ([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2nc3occ([*])c3nc2c1,entry_CORE101_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.236,195.144,-1805594.937,-8.71944856,-0.206462179,-0.141017925,-0.265120179,0.89584828,26.41374094,37.79777435,18.80164055,22.64180793,-7.924066063,-0.049439495,-1.970309846,38,10,996/996/996/996/996/996/996/996/996/996,996,0,8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023/8019.038000000023,8019.038,8019.038,1,entry_CORE101_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.214652251,20.7759437,1.37e-12,2879.565827,2789.784597,2.55e-10,2.47e-10,3935596822.0,4060867240.0,0.000303345,0.000101115,31.84891732,1.073634021,0.046932239,3,1.6963850836359522,0.9448380312324733,2.9513563729825565,GAFF2_mod
156b2f02-fcb8-4ea8-8fe4-d08d41ab83ca,entry_CORE167_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE167_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,160.984,-1449816.952,-6.960187098,2.534893916,-2.541719634,2.732947677,1.302544978,20.13247639,22.96408356,23.02914933,14.40419628,1.630922898,-3.442274087,-2.256022053,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006/7734.205000000006,7734.205,7734.205,1,entry_CORE167_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.368183206,17.38174647,2.94e-13,3095.07736,3072.262678,2.57e-10,2.55e-10,3911301282.0,3939804207.0,-0.000161358,-5.38e-05,16.57762702,1.689164852,0.029208783,2,1.7462136505145973,3.952969152775393,3.738426965243516,GAFF2_mod
ac5c35ff-f655-408e-8d3c-4ce2cb4867a2,entry_CORE91_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2cc3ccc([*])nc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2cc3ccc([*])nc3nc12,entry_CORE91_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.171,148.416,-1443604.638,-8.226285899,0.1192132,2.659495073,-5.325846721,0.162467276,21.42930068,33.78747519,19.77320518,10.72722166,0.804482292,1.289904132,0.011320438,55,10,998/998/998/998/998/998/998/998/998/998,998,0,9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005/9224.47500000005,9224.475,9224.475,1,entry_CORE91_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.269982168,19.4303422,4.67e-13,2576.773051,2559.751656,2.77e-10,2.75e-10,3615050853.0,3639097005.0,0.000141078,4.7e-05,25.68363641,1.540072485,0.023175112,0,1.7579689343005187,5.9551618747661745,3.6305272589657016,GAFF2_mod
03a1f3ea-9310-4c73-b9d8-053f42ab4902,entry_CORE135_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2cn3ccc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2cn3ccc([*])cc3c2n1,entry_CORE135_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,269.688,-2124345.194,-7.102915811,0.655318203,2.297297875,-0.163476778,1.196902036,35.09367241,35.37481489,41.97860411,27.92759824,1.970401695,5.52951697,9.004132853,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935,6639.37,6639.37,1,entry_CORE135_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.109378516,19.11503439,1.21e-12,3508.130812,3299.161408,2.83e-10,2.66e-10,3535252053.0,3758978450.0,0.000467458,0.000155819,13.88627043,1.251051847,0.070863815,7,1.66526260066798,2.595549396024996,3.024151376183484,GAFF2_mod
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db9c1d24-5868-4c53-aee0-75eb20dc7eed,entry_CORE146_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c(c1)Cc1c([*])cnn1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c(c1)Cc1c([*])cnn1C2,entry_CORE146_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,209.176,-1714434.158,-8.855436523,1.573427426,2.885106205,-0.439179441,-1.112316332,25.65578067,32.76274705,24.77029765,19.43429729,-2.737812734,-0.534095447,-2.880591385,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003/6969.310000000003,6969.31,6969.31,1,entry_CORE146_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158913568,19.89889159,2.69e-13,3088.070326,3006.188409,2.29e-10,2.23e-10,4368100866.0,4487087214.0,0.00026901,8.97e-05,27.95621771,1.127698024,0.05723767,3,1.631963090686011,3.123133685572955,2.791001553361437,GAFF2_mod
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b3fe06b8-9318-4e11-98e5-0628a4a51025,entry_CORE18_SC2_NON_LADDER,CH3,,[*]CCc1cnc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2ncc([*])cn12,entry_CORE18_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,145.165,137.856,-1246527.009,-8.301905369,0.57232964,0.6446209,-4.391779466,-3.440657365,17.08087325,23.65790277,14.64723,12.93748699,0.567981976,0.397225735,3.452748413,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004,8014.145,8014.145,1,entry_CORE18_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.266875097,18.72288838,1.42e-13,2749.779322,2713.539951,1.58e-10,1.56e-10,6326035957.0,6410568738.0,0.00015528,5.18e-05,23.76481908,1.475081402,0.042651231,2,1.6756839115889617,5.616171835514366,3.282997973558083,GAFF2_mod
b563aaa6-abc4-480c-b5b2-ea983ad23f4f,entry_CORE130_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2nc3occ([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2nc3occ([*])n3c2c1,entry_CORE130_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.213,180.944,-1747572.243,-8.498197597,1.073856824,0.154400173,6.617777717,0.222428884,22.58960131,30.89498726,21.2964217,15.57739497,-1.099231691,-4.442204278,0.651778243,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001,8197.803,8197.803,1,entry_CORE130_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.274334965,19.59731181,5.31e-13,2834.553896,2722.344633,2.07e-10,1.99e-10,4827739034.0,5026669393.0,0.000313565,0.000104522,20.43912713,1.391742682,0.057613554,3,1.6494832667112242,6.6233145730428395,3.112537729160332,GAFF2_mod
b730a341-9b42-4427-a0c5-4d5532b3f135,entry_CORE97_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2nc3occ([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2nc3occ([*])c3cc2c1,entry_CORE97_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.275,216.12,-1866747.231,-8.259660705,0.226450822,-0.190519438,-0.31489114,-2.842397913,28.84747307,40.65370745,20.52071199,25.36799975,7.283650148,-0.46096134,0.148887856,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195,7398.145,7398.145,1,entry_CORE97_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.180180934,20.32130417,1.53e-12,3123.932112,2945.815118,3.41e-10,3.21e-10,2937660628.0,3114998280.0,0.000487943,0.000162648,25.29369066,1.124827972,0.052082051,4,1.6956427689435472,2.8661263025437473,3.0000323718705397,GAFF2_mod
e81296ca-ae62-460e-ac9e-287a694fe22a,entry_CORE64_SC4_NON_LADDER,CH3,,[*]CCCCC1CCC2CCC([*])CC2C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CCC2CCC([*])CC2C1,entry_CORE64_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.346,223.552,-1442682.012,-10.05892348,2.842666158,-0.044936742,-0.00822366,-0.064117311,23.89793799,27.63706624,23.56214335,20.4946044,-0.331282857,0.793944344,-0.287978912,26,10,996/996/996/996/996/996/996/996/996/996,996,0,5031.065999999954/5031.065999999954/5031.065999999954/5031.065999999954/5031.065999999954/5031.065999999954/5031.065999999954/5031.065999999954/5031.065999999954/5031.065999999954,5031.066,5031.066,1,entry_CORE64_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.949296833,21.19933275,1.99e-12,4376.23368,3877.186325,4.45e-10,3.94e-10,2251963692.0,2541875139.0,0.000836165,0.000278722,17.57474653,1.020419197,0.053962239,4,1.5068494445048184,0.07872718040956937,2.29101444540448,GAFF2_mod
fbd567e3-ffb6-4ccc-80f9-4cf9d4e34fb5,entry_CORE20_SC1_NON_LADDER,CH3,,[*]Cc1cnn2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnn2ncc([*])nc12,entry_CORE20_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.126,117.44,-1185261.859,-8.780373408,-0.132447507,0.595078451,2.246350736,-0.074080293,14.64148041,20.37859742,15.09327313,8.452570688,1.805597919,0.477148346,-0.205685868,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998,9411.016,9411.016,1,entry_CORE20_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.3367798,19.25752026,9.57e-13,2668.864497,2564.312255,2.04e-10,1.96e-10,4892161798.0,5090957860.0,0.000307536,0.000102512,27.6479949,1.134916188,0.041088088,1,1.6702870987551792,2.3250156734489487,2.9247751802679938,GAFF2_mod
cf401274-cb84-4b53-add4-a4fd2ed24f98,entry_CORE129_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2oc3ncc([*])n3c2c1,entry_CORE129_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.213,180.64,-1747597.564,-8.839192813,0.618208402,-3.900117565,-1.996722251,4.22122094,22.44596618,30.38810748,15.89795009,21.05184096,4.801928687,1.424207246,-0.358312632,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001/8197.80300000001,8197.803,8197.803,1,entry_CORE129_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.278992216,19.64226981,6.9e-13,2793.181785,2763.774579,2.03e-10,2.01e-10,4932408278.0,4985128950.0,0.000158496,5.28e-05,21.35778033,1.341854342,0.070912306,3,1.6472468452389202,6.084120560340214,3.055276511149575,GAFF2_mod
7ca58aab-bd73-47c5-a29d-6846c7056132,entry_CORE156_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE156_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.253,192.68,-1611150.44,-7.285840209,1.541715214,-1.429159557,-1.427888068,0.063430292,25.40882629,36.10965893,22.12852067,17.98829927,2.362454963,-2.771911406,2.810490483,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012/7291.431000000012,7291.431,7291.431,1,entry_CORE156_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.204124236,20.05887275,6.28e-13,3161.934476,3025.827604,2.01e-10,1.92e-10,4981693243.0,5205761693.0,0.000330989,0.00011033,22.47855122,1.247049535,0.042978649,3,1.7159406609889347,2.0212334788550317,3.191501887035142,GAFF2_mod
d851fee6-d5fa-4b98-b914-3bab5e31974b,entry_CORE16_SC0_NON_LADDER,CH3,,[*]c1con2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1con2ccc([*])c12,entry_CORE16_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,105.096,95.688,-949685.8588,-7.743576582,2.021953067,1.565723769,0.07628887,-0.093438187,11.64188539,15.62573464,11.93435539,7.365566136,-0.482117793,-0.456267438,-0.173292168,90,10,998/998/998/998/998/998/998/998/998/998,998,0,9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052/9488.710000000052,9488.71,9488.71,1,entry_CORE16_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.234710983,20.24225382,5.12e-13,2564.645864,2564.471196,6.92e-10,6.92e-10,1449620863.0,1449716845.0,2.14e-05,7.15e-06,25.83019071,1.065002506,0.074392425,0,1.6063248941781922,1.5703635271131615,2.6452821716565804,GAFF2_mod
0c2b3d58-ab29-43cb-bdd3-229db30593f7,entry_CORE98_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]c2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]c2cc3ncc([*])c3cc2c1,entry_CORE98_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,236.16,-1917740.952,-6.896425755,-0.469548762,7.402097152,-4.402049842,-1.374424922,34.15532349,45.79442802,28.21607752,28.45546494,-12.6703339,-1.095891443,3.911000144,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003,6883.292,6883.292,1,entry_CORE98_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.159002182,21.80960063,7.11e-13,3467.730933,3138.803604,2.85e-10,2.58e-10,3515043451.0,3883283743.0,0.000600803,0.000200268,36.34359704,1.380200279,0.042777842,5,1.7875453981231029,8.72113117234877,3.5755188293510827,GAFF2_mod
565f2fa8-447e-4b88-b3a2-dc335266d75d,entry_CORE7_SC0_NON_LADDER,CH3,,[*]C1CNCC([*])N1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1CNCC([*])N1,entry_CORE7_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,84.122,92.152,-703826.7787,-8.476530855,2.819105628,-0.098554866,1.573026258,-1.106780603,9.495386032,10.13880658,9.460359537,8.886991984,0.051765909,0.024656757,0.231104388,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,6002.731999999953/6002.731999999953/6002.731999999953/6002.731999999953/6002.731999999953/6002.731999999953/6002.731999999953/6002.731999999953/6002.731999999953/6002.731999999953,6002.732,6002.732,1,entry_CORE7_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.204646985,17.41573251,4.47e-13,4117.20435,4101.970077,1.74e-10,1.74e-10,5743355533.0,5764706769.0,-0.000103131,-3.44e-05,20.0850758,2.002406143,0.036685913,0,1.6019535568124503,1.9258992634992114,3.5686613411840606,GAFF2_mod
2c902827-b1b9-459e-a34a-9ba33847b71e,entry_CORE36_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ccc([*])nn12,entry_CORE36_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.192,154.832,-1349756.509,-8.306864708,0.423855771,1.087161022,1.991041811,-0.071310325,18.8902208,24.01026043,19.63697139,13.02343058,1.520134484,-1.854351647,0.369022458,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995/7512.093999999995,7512.094,7512.094,1,entry_CORE36_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210775239,21.64853322,5.49e-13,3124.844437,2968.070482,2.39e-10,2.27e-10,4202760110.0,4423401608.0,0.000388733,0.000129578,37.12116282,1.135179047,0.026767933,3,1.6447896629590717,2.26963691883919,2.8405120823770167,GAFF2_mod
007e31c4-4207-4b89-b84e-13e7613f9130,entry_CORE134_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2nc3ncc([*])cn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2nc3ncc([*])cn3c2n1,entry_CORE134_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.267,211.352,-1898855.834,-8.376744463,-0.076267501,2.146470644,2.614584846,-1.176352608,27.58200603,35.55832142,29.88288877,17.30480791,-5.680979609,-2.574010289,-0.866608283,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004,7655.148,7655.148,1,entry_CORE134_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.231109864,18.26770525,1.2e-12,3337.504987,3037.771,2.52e-10,2.29e-10,3977181428.0,4369232379.0,0.000555533,0.000185178,10.74593739,1.186095723,0.062818973,4,1.68935168235163,3.5815074481054787,3.040004829664282,GAFF2_mod
a1ec9ce2-e49b-4466-b91d-28bcefbf8244,entry_CORE35_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2ncc([*])cc12,entry_CORE35_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,201.269,205.872,-1669672.745,-8.690902615,0.914488464,2.955990651,-0.266460877,-1.268117601,23.61496539,25.1970113,28.06457832,17.58330654,0.171210266,-2.492558648,0.982783325,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6671.946999999993/6671.946999999993/6671.946999999993/6671.946999999993/6671.946999999993/6671.946999999993/6671.946999999993/6671.946999999993/6671.946999999993/6671.946999999993,6671.947,6671.947,1,entry_CORE35_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.115301048,21.94221372,2.29e-12,3426.804596,3201.872211,3e-10,2.81e-10,3328973148.0,3562708582.0,0.000500685,0.000166895,33.81688224,1.395475499,0.047045706,6,1.5742498751607237,3.2275384393895306,2.8737381684435537,GAFF2_mod
1b4b7b06-9c26-40e7-a6a0-7e5d5ed14248,entry_CORE41_SC1_NON_LADDER,CH3,,[*]Cc1cnn2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnn2ccc([*])nc12,entry_CORE41_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.138,121.536,-1143209.001,-8.273649433,0.599832669,-1.712503042,-0.224775964,0.137005322,15.26297616,20.69269436,15.94415503,9.152079076,1.512259556,-0.984330318,-1.270640737,66,10,998/998/998/998/998/998/998/998/998/998,998,0,8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014/8685.178000000014,8685.178,8685.178,1,entry_CORE41_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.287917708,19.85170296,3.6e-13,2657.18965,2593.046917,1.92e-10,1.88e-10,5207655528.0,5336477939.0,0.000229847,7.66e-05,21.74666633,1.171498945,0.037291615,1,1.6805178422296487,1.7326169112379421,2.9956391630521946,GAFF2_mod
cb961f85-dc96-45ae-8dc4-0c7599f9a0ee,entry_CORE37_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2ccc([*])cn12,entry_CORE37_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,185.27,196.544,-1472058.181,-7.272840325,1.332721947,0.326428381,-1.121012669,-0.490015351,23.80077621,25.55814096,24.03333485,21.81085283,1.051001492,-4.888698874,0.32368107,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993/6329.249999999993,6329.25,6329.25,1,entry_CORE37_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.099961204,18.54376963,1.4e-12,3484.314558,3298.431563,2.33e-10,2.21e-10,4290767816.0,4532023343.0,0.000398459,0.00013282,20.74992544,1.096039611,0.042278021,5,1.6314618892748023,1.2662306015084448,2.7577075071561072,GAFF2_mod
2e9a55de-4f98-4872-9bbf-9b89de7b6eb1,entry_CORE136_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE136_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,266.344,262.04,-2218724.585,-8.820882616,0.190766438,-0.769397055,1.465622483,-0.534221288,32.38046567,38.84051507,31.49706871,26.80381323,-6.081589942,-5.561911434,-1.601440645,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965,6955.014,6955.014,1,entry_CORE136_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136530538,20.82139165,1.33e-12,3259.512318,3110.881336,2.96e-10,2.83e-10,3376174256.0,3536909184.0,0.00040722,0.00013574,31.47894458,1.105979558,0.048048181,7,1.614028288331259,1.7393715748712628,2.711066873533534,GAFF2_mod
892acff8-2e6f-46e8-9c8e-7cb21d133883,entry_CORE3_SC3_NON_LADDER,CH3,,[*]CCCc1cocc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cocc1[*],entry_CORE3_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,108.14,116.056,-914072.7061,-8.664212201,2.621221396,0.613413717,-0.218304968,0.56999095,12.31611574,13.77665014,10.92674755,12.24494952,-1.451462781,0.401266514,0.371994264,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6734.749999999994/6734.749999999994/6734.749999999994/6734.749999999994/6734.749999999994/6734.749999999994/6734.749999999994/6734.749999999994/6734.749999999994/6734.749999999994,6734.75,6734.75,1,entry_CORE3_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131608455,17.49000177,4.01e-12,3566.309522,3264.933772,3.17e-10,2.9e-10,3159932838.0,3451203765.0,0.000599119,0.000199706,20.45703378,1.093886265,0.020221386,3,1.5636921573129134,0.8653456710119601,2.539019427841913,GAFF2_mod
1005592c-9091-4848-a83f-818ea74caa27,entry_CORE6_SC6_NON_LADDER,CH3,,[*]CCCCCCC1CNCC([*])C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1CNCC([*])C1,entry_CORE6_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.296,197.328,-1281364.57,-8.500881063,2.877660731,-0.230698145,-1.114656412,0.323176396,20.78648561,25.66595431,18.793812,17.89969052,-0.065617094,0.27737123,0.689084955,30,10,998/998/998/998/998/998/998/998/998/998,998,0,5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525/5048.9499999999525,5048.95,5048.95,1,entry_CORE6_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.95915819,21.35073054,3.94e-12,4541.220925,4176.208926,3.4e-10,3.13e-10,2939884768.0,3196764547.0,0.000629397,0.000209799,25.33117491,1.537809234,0.049967047,6,1.5131242362224797,1.1832681580481677,2.8273541882438624,GAFF2_mod
ad0ab2f1-744f-459a-8d83-971b73a49b26,entry_CORE24_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2ncc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2ncc([*])nc2n1,entry_CORE24_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,228.299,227.592,-1905138.905,-9.382639744,-0.634392989,-0.421936317,0.652957449,-0.179528272,26.72467447,26.50805911,28.49064026,25.17532404,-5.78290201,-3.745041133,2.576000833,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6879.03999999998/6879.03999999998/6879.03999999998/6879.03999999998/6879.03999999998/6879.03999999998/6879.03999999998/6879.03999999998/6879.03999999998/6879.03999999998,6879.04,6879.04,1,entry_CORE24_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.115215101,20.82430632,1.62e-12,3365.606908,3189.746248,2.55e-10,2.42e-10,3919690901.0,4135793609.0,0.000408336,0.000136112,23.31502257,1.064875848,0.040206307,7,1.5725818742038085,0.7978809975525285,2.5378895990743633,GAFF2_mod
c0de218a-74c5-4933-b3a8-3b6b3d7903b5,entry_CORE164_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE164_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.334,242.696,-1920885.718,-7.534006602,1.316392402,0.771402356,-1.698203762,-0.575620738,30.37120087,29.70953958,36.19662816,25.20743488,6.100140775,-5.152510667,0.656151145,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994,6703.422,6703.422,1,entry_CORE164_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.142550685,19.94083943,8.03e-13,3298.83911,3158.141795,2.29e-10,2.19e-10,4384468099.0,4579522239.0,0.000349623,0.000116541,21.99270387,1.218532667,0.036594309,6,1.6557154615283503,1.9519981675526665,2.959926356544038,GAFF2_mod
b9237b7f-2870-45b8-bb8d-f2fb2c319c8f,entry_CORE157_SC1_NON_LADDER,CH3,,[*]Cc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE157_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.183,155.04,-1456753.096,-7.518806184,1.952868332,0.010301007,-1.13380547,-0.237895033,20.63942232,30.74819404,19.17805501,11.99201793,-0.476602033,1.559478756,1.597209726,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048,8489.22,8489.22,1,entry_CORE157_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.299628771,21.66147986,1.64e-13,2728.033556,2680.817094,1.88e-10,1.84e-10,5326626941.0,5420445555.0,0.000195954,6.53e-05,28.92026476,1.406634631,0.0300916,1,1.731917116224057,1.1585400300693998,3.4061715284698533,GAFF2_mod
c76f34bf-a089-4a56-8aa9-03030a77694c,entry_CORE91_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]c2cc3ccc([*])nc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]c2cc3ccc([*])nc3nc12,entry_CORE91_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.36,265.352,-2166542.41,-8.121434306,0.022931895,-5.07185992,-2.832419255,2.275218928,33.67036604,33.8697503,44.58208003,22.55926778,-2.735435593,-2.399994649,-3.939763408,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991/6664.069999999991,6664.07,6664.07,1,entry_CORE91_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136220699,18.98243431,8.03e-13,3429.059901,3250.288504,2.97e-10,2.82e-10,3370151207.0,3555581052.0,0.000448825,0.000149608,19.35980449,1.422223968,0.06052053,7,1.6475979576427573,6.238828660455954,3.136802998028585,GAFF2_mod
9bb64e6e-abe4-4a09-b69c-d42bf2ad7fb1,entry_CORE161_SC1_NON_LADDER,CH3,,[*]Cc1ccc(Nc2cc([*])c[nH]2)cn1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc(Nc2cc([*])c[nH]2)cn1,entry_CORE161_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,164.68,-1449903.843,-8.147452197,1.551439206,-1.976414165,-0.957318309,0.811591702,20.74678454,27.94307305,15.56441173,18.73286884,-0.54570759,-0.981725126,0.380048207,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045/7734.2050000000045,7734.205,7734.205,1,entry_CORE161_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.255849083,20.20065086,8.94e-13,3335.241684,3102.742035,2.45e-10,2.28e-10,4078755411.0,4383910007.0,0.000487279,0.000162426,23.46128864,1.578297164,0.047225511,1,1.6939089013705781,2.3412288198966205,3.4476245301424795,GAFF2_mod
2a6ba8c8-855e-477e-ac30-b207d581b6a0,entry_CORE163_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE163_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.237,188.888,-1663297.886,-7.907022917,1.318399057,1.734549837,-0.262344558,-1.315333235,24.38266177,34.04701069,18.08481628,21.01615835,3.737549011,-3.019112625,2.432043499,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002,7525.076,7525.076,1,entry_CORE163_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.209938841,18.96000012,7.21e-13,3187.177739,2967.713898,2.58e-10,2.41e-10,3872611772.0,4158628322.0,0.000477563,0.000159188,17.0794335,1.089219416,0.041423489,3,1.6786270393424148,2.1926215640745,2.907008153211481,GAFF2_mod
ad8ebdfa-bcb1-4cc7-8d26-6a8ab1906def,entry_CORE2_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cncc([*])n1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cncc([*])n1,entry_CORE2_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,176.263,192.136,-1417267.742,-9.537998479,0.722162421,-0.05143666,-0.299006022,-0.445953212,20.65985485,19.80745009,22.36514882,19.80696566,1.711796859,0.036930115,1.538234691,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6023.011999999972/6023.011999999972/6023.011999999972/6023.011999999972/6023.011999999972/6023.011999999972/6023.011999999972/6023.011999999972/6023.011999999972/6023.011999999972,6023.012,6023.012,1,entry_CORE2_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.016411066,19.72597936,7.55e-12,4052.071987,3653.479031,3.86e-10,3.48e-10,2589857660.0,2872408636.0,0.000721693,0.000240564,12.81479605,1.054930014,0.038923858,7,1.5129134870043717,0.5393742656795344,2.3438372331597273,GAFF2_mod
732ffed9-3c6c-4978-b838-c8fe3b9af231,entry_CORE10_SC5_NON_LADDER,CH3,,[*]CCCCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cccc([*])c1,entry_CORE10_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,146.233,167.312,-1126470.113,-9.010069679,1.928067015,-0.219554345,-0.168678095,0.044538881,19.03494673,20.54621497,18.72533984,17.83328537,2.444404324,1.372788616,-0.986005496,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981,5879.39,5879.39,1,entry_CORE10_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.986233585,20.07973501,7.38e-12,3910.423558,3567.440862,3.97e-10,3.62e-10,2519368354.0,2761546498.0,0.00066904,0.000223013,21.7272247,1.050208163,0.029707144,5,1.5610239068775023,0.28042846157610357,2.487003800843101,GAFF2_mod
ae1b89d8-f75d-4bb3-9e7d-fb9fd66c24f1,entry_CORE97_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2nc3occ([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2nc3occ([*])c3cc2c1,entry_CORE97_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,251.329,249.568,-2073293.288,-8.266804556,0.212233804,0.997732761,0.945162428,-2.412996725,31.84868747,35.69447048,33.78364019,26.06795175,-10.65484183,-3.58539535,-2.168905831,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008/7067.282000000008,7067.282,7067.282,1,entry_CORE97_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.138731705,21.03002215,1.56e-12,3532.994159,3306.427451,2.94e-10,2.75e-10,3439061879.0,3669314977.0,0.000501323,0.000167108,22.96251619,1.128158185,0.058575414,6,1.6483427510531132,2.7769328174329795,2.8451920099493453,GAFF2_mod
6c62bc63-751f-461b-940e-2c201283798a,entry_CORE119_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE119_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.291,221.912,-1869854.296,-7.586758032,1.82592576,-1.1479697,1.216028222,-0.027757773,27.93252469,36.8112204,25.43648176,21.5498719,-3.651553888,-4.370209127,-0.868008023,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007,7014.091,7014.091,1,entry_CORE119_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.181755306,23.58002561,1.83e-12,3304.830139,3069.393623,2.77e-10,2.57e-10,3623181326.0,3898037733.0,0.000504811,0.00016827,26.67562335,1.284399974,0.060007796,5,1.660991456890224,1.672521916980609,3.0432925938623088,GAFF2_mod
0a83d816-0460-469e-920d-92a36ff9d666,entry_CORE7_SC2_NON_LADDER,CH3,,[*]CCC1CNCC([*])N1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1CNCC([*])N1,entry_CORE7_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,112.176,125.712,-910383.6498,-8.454741446,2.756387696,-0.084382518,1.884721648,-0.022784171,12.98369299,14.63338998,11.96747986,12.35020913,0.079174474,0.150014674,-0.209436768,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,5638.8699999999535/5638.8699999999535/5638.8699999999535/5638.8699999999535/5638.8699999999535/5638.8699999999535/5638.8699999999535/5638.8699999999535/5638.8699999999535/5638.8699999999535,5638.87,5638.87,1,entry_CORE7_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117290431,16.25540921,1.09e-12,4836.644328,4388.535217,2.37e-10,2.15e-10,4222900292.0,4647631001.0,0.00062372,0.000207907,12.77355931,2.313121457,0.025384306,2,1.566032768583858,1.886747258705313,3.7655800892784232,GAFF2_mod
5932f94f-8f53-4588-ba77-0511e2b9d3cf,entry_CORE129_SC1_NON_LADDER,CH3,,[*]Cc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2oc3ncc([*])n3c2c1,entry_CORE129_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.159,146.984,-1541049.923,-8.849555018,0.619093878,-3.811305446,3.032988881,3.541096482,18.83653127,27.80277301,14.05116777,14.65565304,1.016071349,0.05458009,3.796476868,55,10,998/998/998/998/998/998/998/998/998/998,998,0,9443.815000000031/9443.815000000031/9443.815000000031/9443.815000000031/9443.815000000031/9443.815000000031/9443.815000000031/9443.815000000031/9443.815000000031/9443.815000000031,9443.815,9443.815,1,entry_CORE129_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.341279515,19.31605964,1.66e-12,2745.290103,2730.478191,2.04e-10,2.03e-10,4903064101.0,4929677617.0,0.00011529,3.84e-05,28.32572721,1.346745247,0.030459719,1,1.6672703178810273,6.0219959357186275,3.1265355598871016,GAFF2_mod
133945ed-d76b-4d48-ad88-c5d3328b77ad,entry_CORE44_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cn2cc([*])nc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cn2cc([*])nc2o1,entry_CORE44_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,190.246,191.64,-1611631.737,-8.520428516,2.2403614,4.465757724,0.612282182,-1.801820519,21.45367686,26.9307408,17.18809566,20.24219412,1.184488678,0.942652833,1.895201881,35,10,988/988/988/988/988/988/988/988/988/988,988,0,6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979,6688.68,6688.68,1,entry_CORE44_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155463266,20.23937871,1.55e-12,3386.610262,3165.683569,2.38e-10,2.23e-10,4194814736.0,4487548238.0,0.000450106,0.000150035,14.77289427,2.04112235,0.034481332,6,1.5712577553098923,4.854321652151799,3.5099732836214814,GAFF2_mod
88dd1d90-7f19-436d-a8d8-3a2b96ad7e79,entry_CORE45_SC6_NON_LADDER,CH3,,[*]CCCCCCc1con2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1con2ncc([*])c12,entry_CORE45_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,190.246,192.224,-1611452.863,-8.456996584,1.830575799,-2.49650432,-0.245274561,-2.694439836,21.35501412,22.28680279,21.8480148,19.93022477,0.03419777,2.246832957,-0.963361359,35,10,988/988/988/988/988/988/988/988/988/988,988,0,6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979/6688.679999999979,6688.68,6688.68,1,entry_CORE45_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155766361,16.80241954,1.63e-12,3393.48215,3050.591747,3.2e-10,2.88e-10,3127526303.0,3478759884.0,0.000649861,0.00021662,10.76475661,1.411293892,0.050656991,6,1.568241023999483,3.681399117166748,2.870673801354947,GAFF2_mod
66ebe89a-3a26-43cc-881e-3f1a7c4fcda4,entry_CORE16_SC1_NON_LADDER,CH3,,[*]Cc1con2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1con2ccc([*])c12,entry_CORE16_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,119.123,112.096,-1052972.405,-7.644544992,2.20031507,1.7139707,-0.375386483,0.040259994,13.51608952,16.93947035,14.90992282,8.698875399,-1.12655874,0.215994293,0.179186811,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029/8487.803000000029,8487.803,8487.803,1,entry_CORE16_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.277803862,16.10813739,5.01e-13,2762.87869,2714.92487,2.78e-10,2.73e-10,3599302891.0,3662786620.0,0.000237436,7.91e-05,12.91925546,1.071554891,0.045260152,1,1.6522220989561969,1.7550588135998404,2.801392755279221,GAFF2_mod
40629805-b136-4509-91ed-516cb968546e,entry_CORE34_SC4_NON_LADDER,CH3,,[*]CCCCc1cnn2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnn2ncc([*])cc12,entry_CORE34_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,173.219,172.024,-1452966.175,-8.377815831,0.47110914,1.401847487,-1.532383643,-3.504820631,20.5721158,23.08175397,20.40553308,18.22906035,4.205907745,-1.198022876,2.879331707,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999/7132.04899999999,7132.049,7132.049,1,entry_CORE34_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185303262,18.515851,1.16e-12,3378.721418,3074.975628,2.51e-10,2.28e-10,3989890975.0,4383752436.0,0.000547981,0.00018266,17.92235389,1.297044131,0.053537659,4,1.6284637998761313,4.073959212071888,2.9489384785070083,GAFF2_mod
9d3f09bc-f5d5-4985-a4ba-e34308def7ad,entry_CORE145_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2c1Cc1cc([*])cnc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2c1Cc1cc([*])cnc1C2,entry_CORE145_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,267.372,272.008,-2179707.566,-8.338889123,1.220540781,-0.329517742,-2.253277802,-0.919163786,30.9033199,26.12046248,31.44363924,35.14585797,3.89383702,-1.220526445,-2.940546126,24,10,992/992/992/992/992/992/992/992/992/992,992,0,6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999/6446.99799999999,6446.998,6446.998,1,entry_CORE145_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.096379648,21.74570585,1.84e-12,3460.254228,3233.029243,2.86e-10,2.67e-10,3500387690.0,3744481672.0,0.000485583,0.000161861,25.69578584,1.225437825,0.063075288,7,1.5522778678975189,2.4557493481160866,2.6350044041644667,GAFF2_mod
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bc4c1774-501c-43fe-8466-7565d6557497,entry_CORE7_SC1_NON_LADDER,CH3,,[*]CC1CNCC([*])N1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1CNCC([*])N1,entry_CORE7_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,98.149,108.752,-807113.769,-8.458966184,2.803706416,-0.865988675,1.426572104,-0.912719882,11.33918645,12.39036504,10.47716692,11.15002739,0.749026299,-0.124497068,-0.074427415,58,10,994/994/994/994/994/994/994/994/994/994,994,0,5722.711999999952/5722.711999999952/5722.711999999952/5722.711999999952/5722.711999999952/5722.711999999952/5722.711999999952/5722.711999999952/5722.711999999952/5722.711999999952,5722.712,5722.712,1,entry_CORE7_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.166327186,18.98248596,5.34e-13,4394.710542,4203.507491,1.67e-10,1.6e-10,5986100060.0,6259491334.0,0.000350635,0.000116878,14.12792558,2.121535026,0.026715599,1,1.5952402989253298,1.902130893534232,3.666326637315376,GAFF2_mod
74c68b2e-264b-4a47-9658-14b3bc2af371,entry_CORE144_SC3_NON_LADDER,CH3,,[*]CCCc1coc2c1Cc1nc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1coc2c1Cc1nc([*])ccc1C2,entry_CORE144_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.264,205.536,-1766613.363,-8.322557078,1.261689244,0.670868569,0.416574763,0.808681374,24.58646295,31.57088238,20.06596689,22.12253957,-1.11790827,-0.505086979,4.358157703,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011,7213.046,7213.046,1,entry_CORE144_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.163711571,20.44777634,3e-13,3151.321307,3065.013399,2.32e-10,2.25e-10,4313841816.0,4435316579.0,0.000278492,9.28e-05,30.40106718,1.084659146,0.053784612,3,1.5989700046542903,1.1302940921260898,2.641364221784141,GAFF2_mod
fb9eb70e-2a1a-40c7-8734-6724922893f7,entry_CORE54_SC2_NON_LADDER,CH3,,[*]CCC1CON2CCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1CON2CCC([*])C12,entry_CORE54_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,139.198,146.888,-1165822.73,-8.417216377,2.881676889,-0.924218315,0.768960432,-1.73088715,15.11070499,16.96556084,14.38910775,13.97744639,0.464604739,0.392795513,-1.03377258,43,10,997/997/997/997/997/997/997/997/997/997,997,0,6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963,6015.584,6015.584,1,entry_CORE54_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.109730161,17.54636798,7.04e-13,3683.381414,3422.048849,3.67e-10,3.41e-10,2725581418.0,2933533353.0,0.000595323,0.000198441,19.61635423,1.369576136,0.016181951,2,1.5197466945866724,2.107474784142906,2.679206151707117,GAFF2_mod
67eefb6d-95f2-4ba4-934a-9982706adc31,entry_CORE23_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2ccc([*])cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2ccc([*])cc2n1,entry_CORE23_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,184.242,185.688,-1511078.815,-9.055003588,0.051263384,0.353651581,-0.05505591,0.288818273,23.48602303,30.69946657,17.02222718,22.73637533,-3.019272938,-3.499695804,-0.658924287,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005,7031.266,7031.266,1,entry_CORE23_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.128911334,18.49341592,1.3e-12,3656.863148,3322.855052,3.16e-10,2.86e-10,3210815992.0,3522739377.0,0.000626011,0.00020867,16.38589089,1.065862905,0.017820461,4,1.6461044788990293,0.4599093267030254,2.775522860451445,GAFF2_mod
fa65c151-bc6e-4d8a-ace8-c992a2e460c7,entry_CORE162_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE162_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.199,158.48,-1404605.324,-7.207794943,2.094496911,-2.706494947,-2.402645654,0.143553576,21.57667258,31.23441409,20.94580166,12.54980199,-1.26364931,2.256752557,-1.633946731,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032/7935.423000000032,7935.423,7935.423,1,entry_CORE162_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.314888337,16.86168932,3.79e-13,2923.300951,2831.114414,2.17e-10,2.1e-10,4620122774.0,4767950385.0,0.000294066,9.8e-05,18.22185207,1.489373276,0.046631154,1,1.794949028601067,3.6219371427461313,3.7112152912759138,GAFF2_mod
755d88d4-a59b-4e61-9558-9c6c15ee2deb,entry_CORE37_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2ccc([*])cn12,entry_CORE37_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,213.324,229.72,-1678602.01,-7.242612909,1.374375329,0.280576324,-0.599622708,-1.022690791,27.19898158,24.0502613,27.86425791,29.68242554,-3.825234514,0.179521559,-2.219325613,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6003.141999999982/6003.141999999982/6003.141999999982/6003.141999999982/6003.141999999982/6003.141999999982/6003.141999999982/6003.141999999982/6003.141999999982/6003.141999999982,6003.142,6003.142,1,entry_CORE37_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.064148759,21.08482835,3.59e-12,3789.572068,3466.715502,3.4e-10,3.11e-10,2942639347.0,3215649377.0,0.000623061,0.000207687,26.63905881,1.062164334,0.066999884,7,1.6003328697189485,1.218263895687142,2.6232296279028846,GAFF2_mod
a063d6bc-7597-45bf-b96b-cc6dc12d7136,entry_CORE103_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2cn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2cn3ccc([*])cc3c2c1,entry_CORE103_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.357,257.0,-1978929.859,-6.879884623,0.965691343,0.939417947,1.565736603,-0.147990977,33.78838118,30.36731888,38.34812512,32.64969952,10.72214768,-2.035974262,-3.816089275,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001/6513.352000000001,6513.352,6513.352,1,entry_CORE103_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.106907573,18.24591961,1.62e-12,3566.760587,3341.149483,2.84e-10,2.66e-10,3578095181.0,3806521885.0,0.000480282,0.000160094,15.4960813,1.189862679,0.059306605,6,1.6810373627173378,1.8319220830573248,3.0157492938516626,GAFF2_mod
6eab522c-d85c-48bb-ad2a-d4899b968352,entry_CORE92_SC0_NON_LADDER,CH3,,[*]c1ccc2cc3[nH]cc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2cc3[nH]cc([*])cc3nc12,entry_CORE92_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.183,152.696,-1401333.311,-6.605722851,-0.461157346,-5.843339388,3.275804007,0.038353627,25.6176685,44.1643385,20.95424313,11.73442386,-0.254896286,2.215529105,1.264231177,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056,8671.586,8671.586,1,entry_CORE92_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.213034437,24.46749465,6.54e-13,2753.148147,2751.305318,7.16e-10,7.15e-10,1403632226.0,1404520566.0,-6.88e-05,-2.29e-05,29.169766,1.258281917,0.092262825,0,1.9179648204434006,6.699028145659154,3.936870969458486,GAFF2_mod
c97a7bcb-ae22-4f9f-91b0-0ae615e9917f,entry_CORE113_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE113_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.267,210.424,-1898865.613,-8.636153955,0.090930724,-0.242711996,-2.927846262,1.362413248,27.71651909,38.75877422,24.27113037,20.11965267,-0.562533783,-4.777212304,-3.689089809,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004,7655.148,7655.148,1,entry_CORE113_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.198443873,18.26368854,6.07e-13,3069.564433,2992.12824,2.02e-10,1.97e-10,4945814873.0,5073562052.0,0.000249962,8.33e-05,17.88890454,1.2768589,0.042965954,4,1.6701579664038944,3.2384197852093832,3.0662865327423914,GAFF2_mod
b544b01e-92b1-4b74-8cc4-ce6bed624ff8,entry_CORE5_SC3_NON_LADDER,CH3,,[*]CCCC1CCCC([*])C1,1,,1000,10,0.05,300,1,atactic,syndiotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1CCCC([*])C1,entry_CORE5_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,124.227,151.0,-929445.4224,-10.40942778,3.01336118,-0.046639835,0.070983522,-0.063864878,15.72208913,18.39177616,15.11271632,13.66177489,-0.264553353,0.508819358,0.048946846,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,4999.149999999953/4999.149999999953/4999.149999999953/4999.149999999953/4999.149999999953/4999.149999999953/4999.149999999953/4999.149999999953/4999.149999999953/4999.149999999953,4999.15,4999.15,1,entry_CORE5_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.930341732,21.17040696,2.08e-12,4286.010207,4024.014394,3.39e-10,3.18e-10,2951726623.0,3144071211.0,0.000524438,0.000174813,25.46039113,1.021881603,0.036442035,3,1.5058245606838687,0.1062669151067565,2.289389210558766,GAFF2_mod
1179b9cf-310b-4b97-afbe-f9babc1e54d8,entry_CORE28_SC1_NON_LADDER,CH3,,[*]Cc1cnc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2ncc([*])nn12,entry_CORE28_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.126,116.08,-1185232.51,-8.519515195,-0.20888544,0.015084118,-3.043417621,-0.360473733,14.64380466,21.08107831,14.54437762,8.305958034,-1.707613949,-0.058630325,0.734704798,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998/9411.015999999998,9411.016,9411.016,1,entry_CORE28_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.356321974,18.78210125,5.11e-13,2583.816525,2532.63707,1.6e-10,1.56e-10,6268005676.0,6394698245.0,0.000192066,6.4e-05,20.79245185,1.390240571,0.043695929,1,1.6829948449822418,3.0647283172594753,3.2227122192368003,GAFF2_mod
04152f3a-3bca-4fb0-9936-728e7c339166,entry_CORE132_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE132_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,185.23,177.984,-1553092.62,-6.976293249,2.52225719,2.780970349,-2.915707881,-0.46967259,21.78881745,25.48618168,24.21619772,15.66407296,1.997416459,-2.738353079,-0.426892885,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27,7439.27,7439.27,1,entry_CORE132_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.319788655,16.67779721,3.7e-13,3090.015561,3021.386433,1.31e-10,1.28e-10,7650104169.0,7823524740.0,0.000198534,6.62e-05,14.92759279,1.625052987,0.038123503,3,1.7120568349708167,4.056567621911411,3.55619159317029,GAFF2_mod
6c957aa8-7fc6-4605-9296-19b4ab45c30e,entry_CORE29_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2ccc([*])cn12,entry_CORE29_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,200.285,209.336,-1617494.522,-7.900380191,1.098408713,-1.448736047,0.002207833,3.159846785,24.53758806,23.74639497,26.37369131,23.4926779,3.888658331,-1.861594431,2.915955919,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986,6439.19,6439.19,1,entry_CORE29_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.110377071,20.38266292,1.63e-12,3782.544307,3390.057113,2.78e-10,2.49e-10,3598706025.0,4015519843.0,0.000634911,0.000211637,18.89653418,1.206137894,0.040523434,6,1.6022810808483212,3.4761289839530662,2.773442556044465,GAFF2_mod
30a27976-a291-4b74-a3c5-67a5c8e0747e,entry_CORE22_SC0_NON_LADDER,CH3,,[*]c1c[nH]n2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]n2ncc([*])c12,entry_CORE22_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,105.1,94.336,-939699.236,-7.823143919,2.371069679,-3.179076913,-0.022627341,-0.004676704,11.51902503,15.41411025,11.93957882,7.203386016,0.032656071,0.012256357,-0.069240838,90,10,998/998/998/998/998/998/998/998/998/998,998,0,9489.070000000009/9489.070000000009/9489.070000000009/9489.070000000009/9489.070000000009/9489.070000000009/9489.070000000009/9489.070000000009/9489.070000000009/9489.070000000009,9489.07,9489.07,1,entry_CORE22_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.367598275,26.58347816,9.91e-14,2471.598078,2467.935825,1.87e-10,1.87e-10,5415876903.0,5424249843.0,3.97e-05,1.32e-05,41.63113168,1.688801633,0.067587499,0,1.6804631165947275,3.1791608777931706,3.5127579192352645,GAFF2_mod
ff728c9d-5b83-402d-b532-0c4bbec0d874,entry_CORE38_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2ncc([*])cn12,entry_CORE38_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,200.285,209.224,-1617456.751,-7.578640941,0.88616799,1.9894972,-2.382333295,1.185766651,24.89373322,23.37864653,22.70236155,28.6001916,-3.635127185,-0.118590461,2.724438841,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986/6439.189999999986,6439.19,6439.19,1,entry_CORE38_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.110960926,19.40015252,2.64e-12,3921.322442,3552.348783,2.74e-10,2.48e-10,3649712318.0,4027563386.0,0.000610594,0.000203531,20.44822452,1.280416175,0.035042642,6,1.6135348832599223,3.322597415862649,2.883910994496611,GAFF2_mod
e08ab829-c31d-4e85-b431-fa44c19a877d,entry_CORE44_SC3_NON_LADDER,CH3,,[*]CCCc1cn2cc([*])nc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cn2cc([*])nc2o1,entry_CORE44_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,148.165,141.168,-1301816.74,-8.536273796,2.241298115,-2.278427943,-3.933296012,0.161995861,16.28718963,22.41808406,15.13275841,11.31072641,0.216355308,0.527310525,-0.0152767,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7734.649999999995/7734.649999999995/7734.649999999995/7734.649999999995/7734.649999999995/7734.649999999995/7734.649999999995/7734.649999999995/7734.649999999995/7734.649999999995,7734.65,7734.65,1,entry_CORE44_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.266777517,21.21871858,8.4e-13,3058.753649,2866.663469,1.98e-10,1.86e-10,5045707739.0,5382808758.0,0.000400086,0.000133362,18.75996386,1.791642098,0.052487446,3,1.6200049785413608,4.548438640724908,3.416058228498795,GAFF2_mod
a11ba107-2e51-48ce-aed0-3d65e87d0061,entry_CORE159_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE159_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.295,221.32,-1859866.952,-7.834075407,1.406815419,2.448557674,-2.028613824,0.173024599,27.65868074,32.86752231,28.49509972,21.61342019,-5.440221354,2.788410333,1.962410422,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997/7014.214999999997,7014.215,7014.215,1,entry_CORE159_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.174262588,18.55048872,4.32e-13,3269.877971,3126.04387,2.32e-10,2.22e-10,4318281407.0,4516119342.0,0.000360519,0.000120173,23.17539049,1.177740274,0.029637805,5,1.6475415817647847,3.184438135949151,2.8921335376440087,GAFF2_mod
071b886f-9b42-4546-b5f1-0b0c2a0dd445,entry_CORE10_SC2_NON_LADDER,CH3,,[*]CCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cccc([*])c1,entry_CORE10_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,104.152,116.736,-816650.7338,-9.031030872,1.972833588,-0.305933311,-0.022845208,0.028503552,13.76383431,16.96682774,13.07436206,11.25031312,0.854901557,-1.256182336,2.014574868,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008/6487.494000000008,6487.494,6487.494,1,entry_CORE10_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.042122071,19.68063252,2.03e-12,3544.392494,3257.037953,4.28e-10,3.93e-10,2345104593.0,2550760535.0,0.000651796,0.000217265,28.06343442,1.034108154,0.032931513,2,1.6115201729065824,0.30810638874356805,2.631105421684861,GAFF2_mod
23423cc6-d64c-4914-94d7-0ed6294cfd08,entry_CORE157_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE157_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,172.192,-1560026.25,-7.524874825,1.870996762,0.043648431,-0.96842002,0.652281027,22.58385271,33.49758049,18.88936439,15.36461325,0.839399982,-0.372790718,-3.290362297,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032,7908.1,7908.1,1,entry_CORE157_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.260960626,22.8840003,5.35e-13,2872.043456,2834.266576,1.96e-10,1.93e-10,5103340071.0,5171316947.0,0.000175879,5.86e-05,31.38225918,1.291382257,0.043282592,2,1.713175791385515,1.1684233217673023,3.2263535491893856,GAFF2_mod
7dd168ff-4f1b-4099-a144-0ef96e16e5ab,entry_CORE109_SC2_NON_LADDER,CH3,,[*]CCc1ccc2nn3ccc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2nn3ccc([*])nc3c2n1,entry_CORE109_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.213,177.68,-1692212.163,-8.056738271,0.254831655,2.254939639,0.837973473,0.208006575,24.62319331,35.46149447,25.40495449,13.00313098,-4.445565572,1.092245746,0.683687641,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018,8467.229,8467.229,1,entry_CORE109_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.273467157,18.92732067,1.32e-12,2764.61808,2596.27218,2.9e-10,2.71e-10,3533787558.0,3752397563.0,0.000452658,0.000150886,11.55041075,1.254361025,0.031752509,2,1.7396006023593298,2.414584654185552,3.2805712807289433,GAFF2_mod
77f71708-306d-45e8-be56-57f2914179b7,entry_CORE12_SC2_NON_LADDER,CH3,,[*]CCc1cnn2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnn2ccc([*])cc12,entry_CORE12_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.177,142.24,-1204353.594,-7.854147232,1.085605008,0.34368181,1.883351275,-0.915455297,17.84788347,22.70489926,17.99832723,12.84042392,2.420926706,0.954329588,-2.904985505,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011,7527.274,7527.274,1,entry_CORE12_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.207790793,16.81046882,6.86e-13,3054.947131,2905.097271,2.78e-10,2.64e-10,3722812569.0,3904368543.0,0.000408174,0.000136058,14.04739106,1.0966332,0.028258079,2,1.678279394355656,2.1220715379963893,2.913254925518787,GAFF2_mod
af17859a-800d-492b-acef-f4a74f5955b3,entry_CORE162_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE162_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.361,258.68,-2024253.076,-7.357102411,1.873617826,-2.335472345,-2.160150732,-1.971083924,31.41181398,30.44837873,28.87354893,34.91351427,0.443780458,8.238300049,-0.827459778,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999,6339.095,6339.095,1,entry_CORE162_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.135892356,17.4917747,5.68e-13,3466.557907,3280.416281,2.26e-10,2.13e-10,4433178392.0,4684811656.0,0.000398399,0.0001328,13.01846558,1.345911096,0.078583244,7,1.6319077196743472,3.7424395913188997,3.0090339015327277,GAFF2_mod
623304cd-6810-4ba8-a060-a960b70edbfd,entry_CORE120_SC2_NON_LADDER,CH3,,[*]CCc1ccc2cc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2cc3occ([*])c3n2c1,entry_CORE120_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,172.936,-1559963.624,-7.082166613,1.149117486,1.954895243,1.096269366,-0.69027553,23.54597613,34.58253459,21.13570541,14.9196884,-2.419752117,-0.41948058,-3.172277036,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032,7908.1,7908.1,1,entry_CORE120_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.248013719,16.96458474,2.93e-13,2886.718545,2828.231811,2.44e-10,2.39e-10,4102911020.0,4187813172.0,0.000243062,8.1e-05,16.20403829,1.056566394,0.044249441,2,1.7431676832040208,2.3451870375837514,3.0951999657668736,GAFF2_mod
c623c581-d186-4629-b1a5-bd51d7e3e0b0,entry_CORE23_SC1_NON_LADDER,CH3,,[*]Cc1cnc2ccc([*])cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2ccc([*])cc2n1,entry_CORE23_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,142.161,135.712,-1201259.437,-9.078388047,0.149774218,-0.331590981,-0.199369077,0.022777796,18.00931091,26.42015238,17.53169362,10.07608674,-0.921060831,-1.503672393,0.41545078,58,10,994/994/994/994/994/994/994/994/994/994,994,0,8275.408000000034/8275.408000000034/8275.408000000034/8275.408000000034/8275.408000000034/8275.408000000034/8275.408000000034/8275.408000000034/8275.408000000034/8275.408000000034,8275.408,8275.408,1,entry_CORE23_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.165108787,22.17089455,5.01e-13,2634.793571,2615.490532,3.21e-10,3.18e-10,3119644990.0,3142648109.0,0.000155064,5.17e-05,21.34288346,1.069750347,0.027691742,1,1.6671971318870136,0.3875815211474767,2.8492966235722843,GAFF2_mod
7744be41-0f00-41bf-af4e-c0a1489de9b7,entry_CORE107_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2nc3[nH]cc([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2nc3[nH]cc([*])c3cc12,entry_CORE107_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.187,154.16,-1446817.171,-7.492684174,1.213703854,0.058927356,-0.710547157,-0.352695334,21.11641424,28.84873112,19.90716317,14.59334841,3.751667726,-5.030220546,2.425280099,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027,8489.42,8489.42,1,entry_CORE107_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.339047791,16.28667907,9.41e-13,2827.735604,2798.591873,2.75e-10,2.72e-10,3662260369.0,3698508023.0,-0.00018028,-6.01e-05,12.69879028,1.464307136,0.058263117,1,1.7851103645577207,0.7954518805253433,3.6509261496513985,GAFF2_mod
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ac135996-e5bc-4f73-bbee-57f43cb505cc,entry_CORE164_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE164_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.307,226.592,-1817612.055,-7.526878789,1.320692444,-0.35993184,-1.795139033,0.863506758,28.89154606,33.69355831,31.42092392,21.56015594,-3.642958098,5.358549098,-2.826436964,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28/6759.28,6759.28,6759.28,1,entry_CORE164_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.150309988,17.6111078,7.99e-13,3580.821849,3420.066752,2.27e-10,2.17e-10,4402892972.0,4609824650.0,0.000373851,0.000124617,14.58589188,1.203801556,0.064447103,5,1.6704570563500454,2.024282341561481,2.9942283331096586,GAFF2_mod
67abb979-f383-49eb-b161-8f8c0a797e80,entry_CORE117_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c3cc([*])[nH]c3cn2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c3cc([*])[nH]c3cn2c1,entry_CORE117_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,175.832,-1507813.567,-6.563449272,1.555339895,-0.004305479,-1.539275242,0.553394376,24.8543089,37.69646485,21.68295496,15.18350688,-1.43624682,2.82699993,-2.709775394,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002,7501.336,7501.336,1,entry_CORE117_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.23635302,21.54214365,9.16e-13,3537.929101,3268.062052,2.45e-10,2.26e-10,4084248776.0,4420684175.0,0.000521935,0.000173978,24.12509039,1.358589793,0.049659041,2,1.7946611290546712,1.635735963770439,3.579398361139787,GAFF2_mod
c35a679d-1884-4ec2-b585-58ce1c53f034,entry_CORE134_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2nc3ncc([*])cn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2nc3ncc([*])cn3c2n1,entry_CORE134_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,266.348,261.144,-2208676.514,-8.373480112,-0.083388844,-3.458171626,0.760702202,0.929475841,32.58081313,34.08488949,42.07944874,21.57810115,3.749352892,-0.325051503,1.830980355,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989,6955.118,6955.118,1,entry_CORE134_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.160614739,20.4879419,6.36e-13,3344.442888,3153.136761,2.64e-10,2.49e-10,3785093174.0,4014628306.0,0.000441678,0.000147226,26.83361538,1.151520022,0.067857138,7,1.6351880095541695,3.660811955564201,2.825359848589727,GAFF2_mod
344a5d4b-0a63-461c-800b-22f94937d389,entry_CORE126_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2nc3[nH]cc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2nc3[nH]cc([*])n3c2c1,entry_CORE126_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,254.337,250.848,-2108533.501,-7.875865484,1.349567466,2.404841173,4.624723816,-2.436472812,30.11351316,30.61362668,37.81237049,21.91454231,-4.270423329,-2.645745812,-1.045762284,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6897.168999999987/6897.168999999987/6897.168999999987/6897.168999999987/6897.168999999987/6897.168999999987/6897.168999999987/6897.168999999987/6897.168999999987/6897.168999999987,6897.169,6897.169,1,entry_CORE126_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158571044,17.15373755,1e-12,3303.635065,3130.670163,2.42e-10,2.3e-10,4124008677.0,4351868537.0,0.00040202,0.000134007,14.60675579,1.46502013,0.032913069,7,1.6085298018401935,5.753931804014435,3.052388253408052,GAFF2_mod
bb80837c-e707-441b-97b7-bd43bd737f51,entry_CORE106_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2oc3ncc([*])nc3c2n1,entry_CORE106_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,267.332,257.536,-2260833.476,-9.13514145,-0.239678796,-1.042052573,0.700770852,-0.231030744,31.12527296,32.78168674,26.5635406,34.03059153,-3.847020451,8.291135592,0.149753872,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995,7248.034,7248.034,1,entry_CORE106_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.152036732,21.92201393,1.44e-12,3200.305709,3003.725969,3.02e-10,2.83e-10,3334107887.0,3546948610.0,0.000473833,0.000157944,22.39558354,1.087170001,0.033785671,7,1.5918948700251783,1.2768431996850356,2.6212992782124793,GAFF2_mod
77d0adea-69d9-4c5d-9c1c-ad28fea1719f,entry_CORE17_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2ccc([*])nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2ccc([*])nc2c1,entry_CORE17_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.269,202.656,-1614352.43,-9.179048255,0.208390389,-0.627461007,-0.181929844,0.012283959,25.10497759,29.76512462,22.14026108,23.40954705,6.900756973,-0.721353699,-1.085625283,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998,6771.216,6771.216,1,entry_CORE17_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.103266399,20.02949124,1.76e-12,3361.544931,3181.782316,2.95e-10,2.79e-10,3396061522.0,3587633552.0,0.000441038,0.000147013,27.48808743,1.096870031,0.04446051,5,1.6224751126175156,0.6534192215507836,2.72929552206322,GAFF2_mod
720b93e2-bcc7-4179-9740-67c2bb2ef5c0,entry_CORE15_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cn2cc([*])nc2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cn2cc([*])nc2[nH]1,entry_CORE15_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,203.289,211.816,-1662763.243,-7.798572818,2.366555765,-2.007962307,-3.680982937,0.078848929,24.20282761,27.77722835,24.91976854,19.91148593,1.973310351,-2.769070489,-0.300600555,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975,6332.029,6332.029,1,entry_CORE15_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.119118819,20.28522718,1.59e-12,3937.375247,3526.754902,2.64e-10,2.37e-10,3789173782.0,4229627033.0,0.000635605,0.000211868,21.9902312,1.422506479,0.071091192,7,1.5870569620247386,4.1937769566850305,2.9412562797111925,GAFF2_mod
32754c1e-5a60-4d64-bead-9c046a82db0d,entry_CORE89_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2cc3ccc([*])cc3nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2cc3ccc([*])cc3nc2n1,entry_CORE89_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,263.344,259.496,-2163360.841,-8.613344098,-0.71650563,-0.983820235,-1.202539428,-0.672426496,34.96067437,43.43530377,39.15905318,22.28766616,-9.217031474,4.827279945,-1.558932335,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7140.358000000002/7140.358000000002/7140.358000000002/7140.358000000002/7140.358000000002/7140.358000000002/7140.358000000002/7140.358000000002/7140.358000000002/7140.358000000002,7140.358,7140.358,1,entry_CORE89_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.128957181,21.96968392,1.43e-12,3399.151874,3270.076041,2.82e-10,2.71e-10,3550985342.0,3691165860.0,0.000369653,0.000123218,20.43923718,1.150137481,0.056176374,6,1.6803873570370536,1.6929739286866943,2.973839150689974,GAFF2_mod
ee645758-b9f5-455f-a698-93eaa66022bc,entry_CORE13_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2ccc([*])nc12,entry_CORE13_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.296,222.008,-1772937.635,-8.793702274,0.859474491,1.264644892,-0.198611205,0.515251174,25.28396303,26.78825508,28.89251961,20.17111441,-1.524364675,1.945070003,3.174473488,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987/6488.949999999987,6488.95,6488.95,1,entry_CORE13_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.083992852,19.54439158,4.86e-12,3660.459779,3320.1667,3.62e-10,3.28e-10,2763150542.0,3046256323.0,0.000666908,0.000222303,21.81932661,1.109891386,0.042494359,7,1.5553393462259326,1.3799481460988388,2.5289718679185116,GAFF2_mod
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e682358d-c974-4d49-8947-5f252f9956a8,entry_CORE39_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2ncc([*])nc12,entry_CORE39_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,145.165,137.696,-1246556.508,-8.55060777,0.683631788,-0.244641998,-2.169647372,0.12768203,17.04749962,20.55353311,19.3697758,11.21918997,1.900805787,-2.341806408,-0.940831861,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004,8014.145,8014.145,1,entry_CORE39_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.265030153,19.24907993,1.2e-12,2951.739251,2898.737927,1.77e-10,1.74e-10,5657594103.0,5761140856.0,0.000198319,6.61e-05,24.25759833,1.377213552,0.022275322,2,1.672741562932013,2.1871264542309525,3.1752778883602337,GAFF2_mod
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560b6bea-9e14-4d41-b25c-7ad34cc3d632,entry_CORE134_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2nc3ncc([*])cn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2nc3ncc([*])cn3c2n1,entry_CORE134_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.24,194.264,-1795582.283,-8.364395837,-0.089935796,-1.796604491,3.156984171,1.004304683,25.94932937,35.21517554,26.6439859,15.98882666,4.854626204,-2.871362098,0.824232969,38,10,996/996/996/996/996/996/996/996/996/996,996,0,8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008,8019.19,8019.19,1,entry_CORE134_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.262141667,17.55943464,7.89e-13,3006.048004,2837.437833,2.57e-10,2.43e-10,3904231809.0,4130998487.0,0.000423536,0.000141179,16.36763384,1.166069612,0.038805138,3,1.7152515337362877,3.768682083875165,3.1081574359846877,GAFF2_mod
be8f633e-e75f-4bf7-96a9-f2552a568957,entry_CORE86_SC2_NON_LADDER,CH3,,[*]CCC1CNC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1CNC2NCC([*])C12,entry_CORE86_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,138.214,149.816,,,,,,,,,,,,,,41,10,992/992/992/992/992/992/992/992/992/992,992,0,5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996,5696.844,5696.844,1,entry_CORE86_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.083490799,14.8838843,6.73e-13,3775.872349,3710.445874,2.31e-10,2.27e-10,4336127921.0,4411810482.0,0.000230481,7.68e-05,9.969417279,1.192381282,0.029434138,2,,,,GAFF2_mod
99147297-6e29-428a-8218-2788849bcdc7,entry_CORE122_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE122_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.241,187.984,-1653321.864,-7.838666187,1.405966978,-2.925874793,-0.800189574,-1.001103832,24.0892271,31.80427193,23.65305038,16.810359,1.256625705,4.781637755,1.52497055,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007,7525.228,7525.228,1,entry_CORE122_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.220849574,19.36447986,4.22e-13,3117.238617,3022.908496,2.59e-10,2.51e-10,3866347368.0,3987126074.0,0.000314826,0.000104942,19.44128474,1.216573685,0.024767415,3,1.6758947220150406,3.1942535186012053,3.0251968042778703,GAFF2_mod
b23d27ce-708f-4491-81f0-92cc6e82a78f,entry_CORE4_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cn(C)cc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cn(C)cc1[*],entry_CORE4_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,163.264,186.096,-1275002.041,-8.049038094,2.691434938,-0.830230299,1.764422565,0.481048617,20.15679124,20.95880671,21.7724445,17.7391225,-1.052925827,-1.615531033,1.084221693,34,10,994/994/994/994/994/994/994/994/994/994,994,0,5581.045999999967/5581.045999999967/5581.045999999967/5581.045999999967/5581.045999999967/5581.045999999967/5581.045999999967/5581.045999999967/5581.045999999967/5581.045999999967,5581.046,5581.046,1,entry_CORE4_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.008603969,18.53690044,4.79e-12,4191.22112,3771.324426,3.24e-10,2.92e-10,3096082587.0,3438473374.0,0.000675734,0.000225245,20.72284114,1.35396262,0.048511922,6,1.5407538705021546,2.008451420666286,2.72788510946737,GAFF2_mod
bd415b52-f2ec-4f9e-bd21-e9439ec79b83,entry_CORE124_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2[nH]c3[nH]cc([*])c3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2[nH]c3[nH]cc([*])c3c2n1,entry_CORE124_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.241,187.992,-1653291.103,-7.617113974,1.549067412,-3.275225706,-3.628733022,0.725150254,24.52050579,32.26063315,22.28615612,19.0147281,1.517619792,5.600273776,-2.762576779,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007/7525.228000000007,7525.228,7525.228,1,entry_CORE124_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.280819688,17.63348173,5.48e-13,3135.976592,2912.491153,2.42e-10,2.24e-10,4240442812.0,4548514496.0,0.000477173,0.000159058,17.19279106,1.597839228,0.032360365,3,1.7360531765067264,4.9417253728908,3.611719859659095,GAFF2_mod
560054b0-45f9-4ca1-9865-c4baef4b6994,entry_CORE38_SC1_NON_LADDER,CH3,,[*]Cc1ccc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2ncc([*])cn12,entry_CORE38_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.15,125.304,-1101095.099,-7.59797796,0.882105653,-1.061293359,-3.206895808,-0.304425822,16.28538701,21.80036999,17.49233762,9.56345341,-1.68165838,-0.356566427,0.827532859,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235,8099.37,8099.37,1,entry_CORE38_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.254118367,19.05070145,2.96e-13,2781.736975,2761.587341,2.42e-10,2.4e-10,4138637354.0,4168930660.0,0.000142124,4.74e-05,20.19961503,1.165184846,0.04393224,1,1.7221103271345994,3.391636684305359,3.1308488248236372,GAFF2_mod
07d14c83-c256-408f-99ac-f6569e9a97ec,entry_CORE94_SC1_NON_LADDER,CH3,,[*]Cc1coc2cc3ccc([*])nc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2cc3ccc([*])nc3cc12,entry_CORE94_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,165.68,-1556907.291,-8.060781705,0.271670001,-0.747437709,1.000074308,-0.266551008,23.00343227,34.43770795,21.973747,12.59884186,-2.069184982,1.170645464,-2.531854813,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055,8546.188,8546.188,1,entry_CORE94_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.228966776,22.02668716,2.04e-13,2624.539977,2597.144492,2.45e-10,2.43e-10,4077255044.0,4120236541.0,0.000165778,5.53e-05,34.40560838,1.104425127,0.048988164,1,1.7166924100040493,1.276660170218631,3.0514579575655105,GAFF2_mod
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c1725547-a044-4369-a8b5-0655da1735df,entry_CORE92_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2cc3[nH]cc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2cc3[nH]cc([*])cc3nc12,entry_CORE92_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,269.2,-2124255.617,-6.529347688,-0.496556786,-2.980407255,3.613297733,4.363101898,37.28530976,29.38226793,31.45131982,51.02234152,-5.740067479,-6.75688664,4.54161562,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935,6639.37,6639.37,1,entry_CORE92_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.114440909,18.89740465,5.94e-13,3406.284581,3289.187494,2.81e-10,2.71e-10,3564773539.0,3691558056.0,0.000349209,0.000116403,11.38377498,1.237573659,0.046276205,7,1.7236065367642412,6.40120348725853,3.2083931525764218,GAFF2_mod
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2023ca9a-f5d6-4d24-a43b-116503c0de5e,entry_CORE81_SC2_NON_LADDER,CH3,,[*]CCC1CNN2CCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1CNN2CCC([*])C12,entry_CORE81_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,138.214,150.0,-1113699.498,-8.371468573,2.745686671,1.49711104,-0.00380879,0.857374457,15.62942763,17.37949438,14.88620588,14.62258264,-0.441268584,0.406858485,1.163117578,41,10,992/992/992/992/992/992/992/992/992/992,992,0,5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996/5696.84399999996,5696.844,5696.844,1,entry_CORE81_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.073428137,15.63807264,5.22e-13,3913.661769,3772.65574,2.28e-10,2.19e-10,4396626318.0,4560834915.0,0.000338396,0.000112799,11.55750372,1.14210415,0.042127393,2,1.5244688851604813,1.7252382248510467,2.4661095318224406,GAFF2_mod
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91779951-eb3b-4c3a-9e3b-513e57ce894a,entry_CORE159_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE159_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.268,204.736,-1756594.363,-7.83614634,1.404440645,-2.869757636,-1.224790258,0.125028676,25.92989459,34.32672696,23.61124176,19.85171506,3.307977209,0.607716324,-3.419988489,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999,7213.182,7213.182,1,entry_CORE159_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.203442018,16.89230457,9.86e-13,3510.380628,3150.634963,3.38e-10,3.03e-10,2958982988.0,3297003172.0,0.000697496,0.000232499,11.02104284,1.206173242,0.02639582,4,1.6678026511394113,3.122699510887067,2.9877389251476485,GAFF2_mod
6495b6dc-a20f-477e-84d1-c7fb5a9f8ebf,entry_CORE169_SC0_NON_LADDER,CH3,,[*]c1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2oc3ncc([*])cc3c2n1,entry_CORE169_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.155,144.808,-1495797.976,-8.990165338,0.175328632,0.803186841,1.023156293,0.188911755,19.761752,29.70432,18.18439296,11.39654306,1.77360621,-2.93983991,2.305239015,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067/9783.060000000067,9783.06,9783.06,1,entry_CORE169_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.255659269,20.99881681,1.54e-12,2509.917899,2473.734318,1.01e-09,9.97e-10,996884241.6,1011205907.0,-0.000391702,-0.000130567,19.6601953,1.100691551,0.127557821,0,1.6670099255593087,1.3143993124763271,2.8796136429132515,GAFF2_mod
3fa2b2a1-0d7b-4db3-a55b-5ef5e91e59e9,entry_CORE166_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2[nH]c3occ([*])c3c12,entry_CORE166_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,229.279,221.456,-1967206.806,-7.729786584,2.647282258,0.539991171,-0.035412603,-0.02196927,25.19486208,23.02040725,27.58892053,24.97525845,2.359695329,3.286184093,-3.922510328,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7137.718999999996/7137.718999999996/7137.718999999996/7137.718999999996/7137.718999999996/7137.718999999996/7137.718999999996/7137.718999999996/7137.718999999996/7137.718999999996,7137.719,7137.719,1,entry_CORE166_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.236984723,16.6876827,9.56e-13,3502.149628,3099.373569,2.99e-10,2.64e-10,3351989267.0,3786587404.0,0.000702921,0.000234307,13.81432901,1.378182405,0.039231052,6,1.601695274147115,0.5415968667131669,2.943610156225202,GAFF2_mod
4e383a89-f8b2-47b9-bee5-36de788f5c7e,entry_CORE157_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE157_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,255.752,-2076393.128,-7.556726681,1.838089457,0.717957965,0.43142076,-0.455658368,31.00031212,30.76727367,37.05293346,25.18072921,-6.696695608,-3.174292055,-2.336978261,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE157_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136411078,20.78479852,2.21e-12,3650.167806,3311.396963,3.13e-10,2.84e-10,3197144983.0,3524123738.0,0.000632867,0.000210956,23.96479531,1.259283593,0.088108794,7,1.6189177009733915,0.9535261191988095,2.8801781155249717,GAFF2_mod
72928dec-19e5-45d1-b674-bf48f85a97bb,entry_CORE145_SC2_NON_LADDER,CH3,,[*]CCc1coc2c1Cc1cc([*])cnc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2c1Cc1cc([*])cnc1C2,entry_CORE145_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.237,188.808,-1663338.412,-8.313569682,1.270734194,-1.349754405,2.239550287,0.889800003,22.85214423,29.30533564,23.08813316,16.16296388,1.652716942,0.008040728,3.56982158,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002/7525.07600000002,7525.076,7525.076,1,entry_CORE145_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.178988892,20.87195095,8.72e-13,2990.6805,2927.734186,2.59e-10,2.53e-10,3866757049.0,3949939419.0,0.000252612,8.42e-05,27.33866935,1.150086229,0.067131896,2,1.60536757937746,2.762094583311275,2.7272912939162453,GAFF2_mod
70414cf2-7fe5-4f93-bff9-e76230c36b9d,entry_CORE126_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2nc3[nH]cc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2nc3[nH]cc([*])n3c2c1,entry_CORE126_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,240.31,233.88,-2005259.3,-7.862104009,1.35742979,-1.118700036,5.482643802,1.742239319,28.48846795,29.30199112,33.80056424,22.36284848,4.691556816,-5.680449452,-1.807261373,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989/6999.059999999989,6999.06,6999.06,1,entry_CORE126_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.180972225,19.90380364,4.36e-13,3163.266032,3040.575358,2.47e-10,2.37e-10,4051484850.0,4214905663.0,0.000345125,0.000115042,20.03291539,1.362069299,0.047278919,6,1.6241800681324492,5.860569142568408,3.000030192718727,GAFF2_mod
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67342e3f-97cf-42c5-9240-38b92d739800,entry_CORE136_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE136_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.263,211.608,-1908908.222,-8.812731249,0.205579081,-1.607060578,-0.080487178,-0.464307592,27.12290282,33.32268985,30.57803906,17.46797956,6.146304668,2.158703864,-1.561520859,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016/7655.012000000016,7655.012,7655.012,1,entry_CORE136_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.198608561,20.57493766,5.63e-13,3019.399391,2882.401071,2.59e-10,2.47e-10,3865727527.0,4049132007.0,0.000375731,0.000125244,26.4430716,1.093372449,0.033415685,4,1.6521010231631197,1.6747248810395503,2.8228102397366266,GAFF2_mod
11ea2a10-5d46-47e7-b405-65e3d3316e2c,entry_CORE136_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE136_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.29,228.768,-2012178.545,-8.792919959,0.228679478,-1.513982755,-0.944644188,-0.402585415,29.021263,32.47711863,22.47956179,32.10710859,3.329369963,7.668386633,-1.998814188,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009,7417.06,7417.06,1,entry_CORE136_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.173863876,20.81087083,1.16e-12,3165.557267,2989.05922,2.86e-10,2.7e-10,3501404091.0,3708136489.0,0.00044381,0.000147937,27.08253543,1.136084455,0.057578688,5,1.6407786855396358,1.8293636709878909,2.828239149921175,GAFF2_mod
d2936995-96e1-4fe8-b6ba-a9ec492b9e25,entry_CORE165_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2oc3ncc([*])n3c2c1,entry_CORE165_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,213.24,197.592,-1850870.147,-8.835540924,0.622114879,4.007847256,1.061946406,-4.38405891,24.27776308,31.64552267,20.75535361,20.43241295,-4.953162719,-2.428853607,-2.111324334,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004/7919.950000000004,7919.95,7919.95,1,entry_CORE165_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.250136715,19.34091481,8.84e-13,2907.974773,2800.768038,2.21e-10,2.12e-10,4534313343.0,4707840022.0,0.00031368,0.00010456,24.25259243,1.38896511,0.051853113,4,1.6372062045440336,6.0341148748589,3.0694092661974803,GAFF2_mod
9a1fb047-febf-4b0a-94b7-b1b3857f3807,entry_CORE107_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2nc3[nH]cc([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2nc3[nH]cc([*])c3cc12,entry_CORE107_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.16,137.536,-1343534.403,-7.614113433,1.189704481,0.1124219,1.029336209,0.125940958,19.19667635,28.92210796,18.229256,10.43866508,-1.346806565,1.377328713,0.793124589,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039,9029.35,9029.35,1,entry_CORE107_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.396465755,20.78127751,3.85e-13,2754.921486,2656.768082,2.61e-10,2.5e-10,4234601753.0,4343618574.0,0.000314097,0.000104699,18.29580834,1.684305823,0.04088616,0,1.8214105034114672,1.0430881265070844,4.001842044937614,GAFF2_mod
85d3a2d7-ce98-40f8-b530-6981921cc488,entry_CORE2_SC2_NON_LADDER,CH3,,[*]CCc1cncc([*])n1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cncc([*])n1,entry_CORE2_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,106.128,108.56,-900900.7739,-9.544321982,0.764938211,-0.506131825,-0.236052139,0.001810501,12.34276776,15.87023409,12.34669947,8.811369728,0.01933088,0.595274008,-0.919307998,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,7565.157999999997/7565.157999999997/7565.157999999997/7565.157999999997/7565.157999999997/7565.157999999997/7565.157999999997/7565.157999999997/7565.157999999997/7565.157999999997,7565.158,7565.158,1,entry_CORE2_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.150713123,18.62759128,1.31e-12,3042.031494,2906.39049,2.98e-10,2.85e-10,3359354243.0,3516252627.0,0.000392522,0.000130841,21.65747771,1.045287538,0.031126803,2,1.590256240903509,0.5584740947601571,2.5742024497325593,GAFF2_mod
713a60aa-8c6e-4d1e-9a80-e1f941c62bf2,entry_CORE134_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2nc3ncc([*])cn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2nc3ncc([*])cn3c2n1,entry_CORE134_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.321,244.32,-2105402.852,-8.374423907,-0.086276421,2.198826353,1.928389426,2.136485476,30.71723246,30.37624562,36.34028277,25.43516898,-4.339786166,7.053469233,-4.650433586,28,10,988/988/988/988/988/988/988/988/988/988,988,0,7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945,7095.058,7095.058,1,entry_CORE134_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.180404666,19.55855265,1.05e-12,3272.619686,2977.986109,2.96e-10,2.7e-10,3378824499.0,3712241497.0,0.000585933,0.000195311,18.45460587,1.21948737,0.03921218,6,1.644939983981653,3.6218908456930112,2.9253149209015605,GAFF2_mod
c2734a31-e958-4c3f-9d80-6cbc9a0b22fa,entry_CORE107_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2nc3[nH]cc([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2nc3[nH]cc([*])c3cc12,entry_CORE107_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.214,170.784,-1550089.315,-7.503198816,1.18844603,-0.44273145,-0.03328369,-0.762684384,22.94961524,30.82303722,13.59813474,24.42767377,-1.44055609,-3.905374102,1.569120016,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015,7908.272,7908.272,1,entry_CORE107_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.30108367,18.70888276,7.73e-13,3005.052224,2861.598064,2.16e-10,2.06e-10,4659403517.0,4890303897.0,0.000366208,0.000122069,18.74285724,1.419186684,0.077069592,2,1.759078808899409,0.8825000908989065,3.513544939918963,GAFF2_mod
1ab2827a-6211-411c-9dee-81107639f431,entry_CORE0_SC5_NON_LADDER,CH3,,[*]CCCCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cccc([*])c1,entry_CORE0_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,146.233,167.32,-1126470.112,-9.01009977,1.928353726,-0.212721372,-0.012111138,-0.182407876,19.03481515,20.68085983,16.95115107,19.47243456,2.017531237,1.711135856,-0.351175478,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981/5879.389999999981,5879.39,5879.39,1,entry_CORE0_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.988048684,21.25577712,6e-12,4071.868388,3626.554377,3.87e-10,3.45e-10,2583449216.0,2900490995.0,0.000753489,0.000251163,36.97585279,1.055319676,0.022339955,5,1.562272424791413,0.28048118474516043,2.4960148052636413,GAFF2_mod
4129ea8c-6745-4d85-9bb7-1205e9026a49,entry_CORE131_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2[nH]c3occ([*])c3c12,entry_CORE131_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.252,204.832,-1863934.803,-7.719944565,2.67054333,-0.010137903,0.011565304,0.617523343,23.35649085,24.29815876,28.78148513,16.98982865,-0.478273106,-1.784972657,-0.310445481,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003/7348.638000000003,7348.638,7348.638,1,entry_CORE131_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.265397211,16.719791,5.14e-13,3283.061685,3040.409199,2.33e-10,2.16e-10,4286529241.0,4628321486.0,0.000488309,0.00016277,18.38989952,1.227711502,0.037615305,5,1.6092473658795812,0.6177148310375472,2.8173885865903707,GAFF2_mod
49f406a1-f3a2-46d8-a5b9-e7032e1dd49e,entry_CORE136_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE136_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.317,244.912,-2115454.425,-8.823811468,0.191952636,-1.446838504,-0.481045486,-0.625237112,30.53689176,33.06707934,37.67246729,20.87112866,4.630947226,3.675336726,1.712230871,28,10,988/988/988/988/988/988/988/988/988/988,988,0,7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004/7094.946000000004,7094.946,7094.946,1,entry_CORE136_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.152626399,20.37698795,1.87e-12,3404.476499,2999.398689,4.35e-10,3.83e-10,2307435967.0,2617382940.0,0.000822864,0.000274288,30.94434204,1.110747493,0.039051512,6,1.6213700313886865,1.6479283547776085,2.73958827168535,GAFF2_mod
77807fb3-1afc-46f3-99cf-2b610109b3df,entry_CORE163_SC1_NON_LADDER,CH3,,[*]Cc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2c(c1)oc1c([*])ccn12,entry_CORE163_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.183,155.592,-1456750.011,-7.905789581,1.325591857,1.797240562,1.314590108,-0.164004048,20.69635853,30.6298136,19.44196539,12.0172966,1.162672539,0.824253939,-1.517691171,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048,8489.22,8489.22,1,entry_CORE163_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.259791346,19.73722286,5.7e-13,3007.579303,2696.09704,4.49e-10,4.03e-10,2228284802.0,2485689928.0,0.000765321,0.000255107,20.71221334,1.086156644,0.049358733,1,1.7052891316007213,2.2327378076052535,2.994167666355542,GAFF2_mod
88dfb644-ab12-491f-b502-805996cd53e1,entry_CORE3_SC2_NON_LADDER,CH3,,[*]CCc1cocc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cocc1[*],entry_CORE3_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,94.113,99.4,-810797.9204,-8.661353152,2.663512669,-0.681049983,-0.522242783,0.143801264,10.62744997,12.67341029,10.98983091,8.219108709,0.360250119,-0.619683522,0.161010574,76,10,996/996/996/996/996/996/996/996/996/996,996,0,7182.658000000006/7182.658000000006/7182.658000000006/7182.658000000006/7182.658000000006/7182.658000000006/7182.658000000006/7182.658000000006/7182.658000000006/7182.658000000006,7182.658,7182.658,1,entry_CORE3_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.176419301,18.54051239,2.17e-12,3218.66185,3056.536723,2.57e-10,2.44e-10,3885432352.0,4091711408.0,0.000404135,0.000134712,21.07000749,1.048327398,0.024328471,2,1.5849263847193598,0.8701984872820011,2.56031904297958,GAFF2_mod
be2e2eb2-4492-4f2e-843d-731a61705fc0,entry_CORE12_SC4_NON_LADDER,CH3,,[*]CCCCc1cnn2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnn2ccc([*])cc12,entry_CORE12_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.231,175.728,-1410901.488,-7.847857688,1.096845349,0.021782433,0.312889912,-2.052075975,21.35493046,23.88046446,17.94726205,22.23706488,4.428588414,-0.949760398,-2.250773293,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996,6919.31,6919.31,1,entry_CORE12_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.150062047,18.98344785,9.8e-13,3299.039802,3106.330301,2.19e-10,2.06e-10,4575195097.0,4858846277.0,0.000401639,0.00013388,24.27713549,1.090473022,0.056008623,4,1.63870293294518,2.0759071218604577,2.775820324443136,GAFF2_mod
01cdc864-8e2e-4894-8d78-5ce3fede20c9,entry_CORE109_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2nn3ccc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2nn3ccc([*])nc3c2n1,entry_CORE109_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,266.348,261.296,-2208580.092,-8.100622967,0.155683265,2.18521861,-0.683433031,1.331083539,33.09067804,32.43163664,23.17150581,43.66889168,-2.815966457,4.354461556,3.458591501,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989/6955.117999999989,6955.118,6955.118,1,entry_CORE109_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.153460488,20.30274895,1.58e-12,3302.042003,3071.162105,2.81e-10,2.61e-10,3580775706.0,3848510077.0,0.000498403,0.000166134,25.27570471,1.141545248,0.026063627,7,1.6426965200896848,2.6484041362958455,2.8399971051147603,GAFF2_mod
f32247cc-8f20-445b-9319-d32b5da08ccc,entry_CORE100_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2cc3ncc([*])c3cc2c1,entry_CORE100_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,233.056,-1969853.685,-7.429982683,-0.894755023,-6.239764762,-0.303109326,-4.027468758,33.43590541,46.69409007,26.6227762,26.99084997,7.653847539,9.668634918,-0.366036322,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011,7149.13,7149.13,1,entry_CORE100_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.172016232,21.81681406,1.05e-12,3278.140326,3076.109684,3.51e-10,3.29e-10,2859185657.0,3045551416.0,0.000525126,0.000175042,40.95911128,1.351218682,0.036928542,5,1.7725626374441206,7.432835538693907,3.4931969856628573,GAFF2_mod
6cac8590-9b37-478e-b2b0-a03c919d5074,entry_CORE35_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2ncc([*])cc12,entry_CORE35_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.242,189.008,-1566399.593,-8.690321971,0.913020863,2.56730024,-0.022454626,-2.016020506,21.82596041,22.08121558,25.85616142,17.54050423,1.444812907,-3.707367845,0.55514869,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6958.023999999998/6958.023999999998/6958.023999999998/6958.023999999998/6958.023999999998/6958.023999999998/6958.023999999998/6958.023999999998/6958.023999999998/6958.023999999998,6958.024,6958.024,1,entry_CORE35_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.144437827,19.39838015,9.52e-13,3476.925009,3202.867696,3.2e-10,2.94e-10,3131098670.0,3397924789.0,0.000577003,0.000192334,19.45033281,1.264905709,0.049347667,5,1.5879437654503215,3.264333532766735,2.7864711112325455,GAFF2_mod
417c8dee-cc80-40cb-8f48-37f7fe7fc3ba,entry_CORE45_SC5_NON_LADDER,CH3,,[*]CCCCCc1con2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1con2ncc([*])c12,entry_CORE45_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,176.219,175.064,-1508179.298,-8.460425598,1.82427148,-2.518648239,-2.364847737,1.269664925,19.39337175,19.4508877,21.23877477,17.49045278,1.487561874,-2.201468595,1.774737381,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985,7078.83,7078.83,1,entry_CORE45_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185161288,19.79054096,1.07e-12,3368.063806,3143.390471,2.33e-10,2.17e-10,4310678821.0,4615498983.0,0.000453462,0.000151154,23.54406754,1.396709206,0.05638335,5,1.5719568187295525,3.6807801880562057,2.8677574459503354,GAFF2_mod
69a02ef9-8dd7-466e-afe0-5b49bd5aa96b,entry_CORE70_SC3_NON_LADDER,CH3,,[*]CCCC1CNC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1CNC2CCC([*])CC12,entry_CORE70_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,165.28,186.968,-1278204.024,-8.768379258,2.755850489,0.223228417,-1.314773486,0.009861604,19.61058664,23.13706897,18.34010801,17.35458294,0.354929439,0.041268481,-0.241996544,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5319.029999999959/5319.029999999959/5319.029999999959/5319.029999999959/5319.029999999959/5319.029999999959/5319.029999999959/5319.029999999959/5319.029999999959/5319.029999999959,5319.03,5319.03,1,entry_CORE70_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.016400768,16.86820426,7.92e-13,3987.937167,3854.175076,2.48e-10,2.4e-10,4030096476.0,4169807315.0,0.000335127,0.000111709,15.50975188,1.239212656,0.035851733,3,1.5204115762302772,1.333625695942595,2.5508640171350363,GAFF2_mod
aa361284-d31d-4ff9-956e-8d3d5fb0b924,entry_CORE95_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2cc3ncc([*])cc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2cc3ncc([*])cc3cc12,entry_CORE95_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,232.424,-1970004.779,-8.064448183,0.262169775,2.442856829,0.312889886,2.076880966,29.8911491,30.71959363,36.16304804,22.79080563,-7.093882863,5.391117616,2.155710133,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011/7149.130000000011,7149.13,7149.13,1,entry_CORE95_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.163538928,20.05494162,1.05e-12,3228.240032,3066.145321,2.61e-10,2.48e-10,3836845418.0,4039611413.0,0.000404446,0.000134815,15.83084265,1.155499044,0.039416904,5,1.6612394886587827,3.2216275567927033,2.915215682679294,GAFF2_mod
54b4556e-8cda-421e-9416-9c34c03c2d8c,entry_CORE124_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]c3[nH]cc([*])c3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]c3[nH]cc([*])c3c2n1,entry_CORE124_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.187,154.208,-1446742.163,-7.595469909,1.595538298,1.359165981,-4.532680416,0.878930639,21.0990862,27.26575176,20.91812253,15.11338432,-0.818406889,6.703735124,-1.904978453,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027,8489.42,8489.42,1,entry_CORE124_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.363046719,18.01819454,8.7e-13,3382.990079,3262.944632,1.68e-10,1.62e-10,5960904996.0,6176971460.0,0.000299909,0.0001,15.7303415,1.627091742,0.048481435,1,1.8033384113608937,4.813007686018231,3.8791211678896316,GAFF2_mod
7d60524b-2208-45cd-8bca-9ddd89c43088,entry_CORE119_SC1_NON_LADDER,CH3,,[*]Cc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE119_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.183,155.088,-1456761.332,-7.577009666,1.899497895,1.220178446,0.056837148,1.04018969,20.64886118,30.78996853,11.96106441,19.19555059,-1.612435195,1.197573467,1.293624558,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048,8489.22,8489.22,1,entry_CORE119_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.294331355,21.94420085,1.24e-13,2543.608019,2510.259309,1.98e-10,1.96e-10,5045598157.0,5112647736.0,0.000168895,5.63e-05,23.78986174,1.384814702,0.055609145,1,1.7284389053066724,1.6043878872199344,3.372315751377728,GAFF2_mod
56d203a1-a9f8-4ae2-9551-76da10942d93,entry_CORE127_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE127_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.291,222.408,-1869842.699,-7.898522907,1.373961897,1.033304097,-2.007547683,-0.333692543,27.84906973,34.92626065,29.01385819,19.60709034,-5.281016906,2.907668831,0.411626495,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007,7014.091,7014.091,1,entry_CORE127_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.157776985,21.32827677,7.22e-13,3230.323051,3110.308458,2.46e-10,2.37e-10,4064197660.0,4221010500.0,0.000337588,0.000112529,37.56923871,1.099777026,0.056032161,5,1.6416402470425617,2.2823925538017034,2.794759726709963,GAFF2_mod
ac5ac93a-a6e4-4979-b12b-7970b432b087,entry_CORE161_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc(Nc2cc([*])c[nH]2)cn1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc(Nc2cc([*])c[nH]2)cn1,entry_CORE161_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.311,231.816,-1862995.157,-8.148630881,1.49152491,1.653656229,1.780841146,1.18170408,27.92850969,33.20073304,24.32974347,26.25505255,0.120371784,-3.875742028,0.732737288,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845,6622.089,6622.089,1,entry_CORE161_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.145931791,20.74323344,1.37e-12,3827.358653,3581.543613,2.23e-10,2.08e-10,4494149367.0,4802135613.0,0.000457059,0.000152353,22.22028646,1.489836544,0.047738788,5,1.6285963124013907,2.7022950696927492,3.142162492767408,GAFF2_mod
4e6faebe-9114-4b4b-a077-a823debe45f5,entry_CORE92_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2cc3[nH]cc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2cc3[nH]cc([*])cc3nc12,entry_CORE92_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,236.472,-1917714.576,-6.529474166,-0.485131029,0.864069201,6.531971263,0.159895657,34.32106892,21.99663099,47.6653829,33.30119285,0.790050717,-5.347354171,8.856836701,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003,6883.292,6883.292,1,entry_CORE92_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.15130094,20.69681846,7.07e-13,3138.123866,3017.358195,2.23e-10,2.15e-10,4479567519.0,4658875860.0,0.000321426,0.000107142,29.52611486,1.232095744,0.045826179,5,1.7856069883850798,6.590814121631868,3.4204880609696344,GAFF2_mod
06e40a83-4af5-433f-9232-0e1b56509193,entry_CORE167_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE167_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,213.284,211.104,-1759637.021,-6.986959296,2.515551296,-3.015115877,0.80239301,2.742523034,25.34312593,26.1094343,28.24076447,21.67917903,-2.198267284,-2.22278342,-4.722116447,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885/6855.1579999999885,6855.158,6855.158,1,entry_CORE167_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.246137475,17.38053359,7.64e-13,3647.121568,3508.866477,1.68e-10,1.62e-10,5940197607.0,6174678282.0,0.000309513,0.000103171,16.63112485,1.571816833,0.036430496,5,1.6699155069038314,4.154057159724082,3.3604346331978805,GAFF2_mod
bf2daee2-2e1f-433d-befb-00398dbde080,entry_CORE30_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2ccc([*])nn12,entry_CORE30_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.204,159.144,-1307595.543,-7.660208365,0.736898998,1.264219978,0.41423284,0.462823407,19.90015031,23.92279226,17.86471151,17.91294717,3.937940986,0.891520376,-3.465396645,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.25/7149.25/7149.25/7149.25/7149.25/7149.25/7149.25/7149.25/7149.25/7149.25,7149.25,7149.25,1,entry_CORE30_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.167751832,18.64922375,6.96e-13,3234.26121,3132.167119,2.13e-10,2.06e-10,4703738002.0,4856993152.0,0.000290483,9.68e-05,11.21020034,1.117866343,0.034307606,3,1.6631146345670904,1.4085618568511198,2.8838166307112267,GAFF2_mod
88ed40f4-352b-44dc-b269-5068fe344c91,entry_CORE94_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2cc3ccc([*])nc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2cc3ccc([*])nc3cc12,entry_CORE94_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.356,266.408,-2176552.795,-8.073813593,0.221848805,-0.905855891,-0.831240664,0.181211524,32.90608079,32.6880678,25.58638184,40.44379274,2.372427002,-6.425252338,2.359746239,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975,6663.97,6663.97,1,entry_CORE94_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.121212012,19.66935042,1.54e-12,3331.664997,3122.879576,2.62e-10,2.45e-10,3822432727.0,4077864637.0,0.00045157,0.000150523,23.5260474,1.090004595,0.051680458,7,1.618821481974394,1.24272827004819,2.710587585501773,GAFF2_mod
6ae9aedf-275e-4023-a248-aa5d635dcd7b,entry_CORE122_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE122_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.322,238.032,-1963140.712,-7.838382741,1.387933252,1.915478441,-2.493268933,0.479065598,29.00705916,30.7458581,33.49101374,22.78430564,-5.489882955,-3.341064262,-3.149665369,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999/6731.08599999999,6731.086,6731.086,1,entry_CORE122_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.154070575,18.90289598,8.09e-13,3251.766367,3178.567228,2.36e-10,2.31e-10,4243351090.0,4340092268.0,0.000255362,8.51e-05,23.13851914,1.173801539,0.036461866,6,1.6234921998747656,3.180401150387455,2.809528462054206,GAFF2_mod
7ac02bad-c94d-4e2b-bd3d-83e2c85743e4,entry_CORE167_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE167_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,157.176,140.976,-1346261.476,-6.931525236,2.279507187,0.418097564,-2.132206407,2.203007266,17.55320092,22.7917577,18.77765458,11.09019049,0.370687485,-0.182069892,1.243124179,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014,8203.222,8203.222,1,entry_CORE167_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.419000384,14.85750612,1.55e-13,3315.207678,3246.072417,1.23e-10,1.21e-10,8114227946.0,8285894015.0,0.000200085,6.67e-05,7.731004091,2.032723411,0.083651498,1,1.731457612254709,3.094244778475578,4.030668874034778,GAFF2_mod
6eb609eb-144f-4228-ad35-f95aaf14e1f3,entry_CORE2_SC5_NON_LADDER,CH3,,[*]CCCCCc1cncc([*])n1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cncc([*])n1,entry_CORE2_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,148.209,158.928,-1210720.355,-9.529086855,0.763864953,-0.491460907,0.167317085,-0.342523799,17.61363919,19.92324296,16.08009705,16.83757756,-2.136306846,0.273083163,0.167054461,43,10,997/997/997/997/997/997/997/997/997/997,997,0,6403.056999999977/6403.056999999977/6403.056999999977/6403.056999999977/6403.056999999977/6403.056999999977/6403.056999999977/6403.056999999977/6403.056999999977/6403.056999999977,6403.057,6403.057,1,entry_CORE2_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.05674094,21.49618168,3.64e-12,3829.182121,3404.47841,3.48e-10,3.09e-10,2880278503.0,3239517088.0,0.000721291,0.00024043,28.18450574,1.061713808,0.03396241,5,1.5463144791698047,0.6219737799325245,2.4528022764901842,GAFF2_mod
55aeae03-3914-4a55-bb46-4d12cb84d689,entry_CORE43_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]n2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]n2ccc([*])c12,entry_CORE43_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,146.193,149.192,-1207416.635,-7.333979114,2.191466637,-0.179982901,-2.246664194,0.52623286,17.78364145,19.52852782,19.84210627,13.98029026,-1.218494678,2.235840918,0.572499555,47,10,995/995/995/995/995/995/995/995/995/995,995,0,6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992/6901.140999999992,6901.141,6901.141,1,entry_CORE43_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.226350204,17.04207687,3.59e-13,3410.934075,3187.975719,1.85e-10,1.73e-10,5401380956.0,5779005157.0,0.00041045,0.000136817,15.78477839,1.350510012,0.043526044,3,1.676334634071322,2.3144793946366913,3.1606078173870333,GAFF2_mod
bbc9d99f-682d-4fd4-acb1-6d57b8072328,entry_CORE115_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2nc3occ([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2nc3occ([*])c3cc12,entry_CORE115_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,212.252,201.128,-1808779.202,-7.95765908,0.968666769,2.00413888,0.886478877,0.007436677,25.69793199,36.7499067,25.0937696,15.25011967,-2.904899117,-0.493380491,0.523582726,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007,7458.89,7458.89,1,entry_CORE115_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.241012794,20.00476645,6.84e-13,3073.845998,2982.596068,1.96e-10,1.9e-10,5111384230.0,5267866767.0,0.000271453,9.05e-05,23.12501341,1.228472068,0.056312303,4,1.6825794634487778,2.1914544836385805,3.059545718819577,GAFF2_mod
8d62fe1f-05f0-44e9-a524-0f2e13f0acd2,entry_CORE101_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2nc3occ([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2nc3occ([*])c3nc2c1,entry_CORE101_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.29,228.472,-2012140.477,-8.726119964,-0.212005995,-0.371943022,0.833553839,0.227377332,29.85104098,39.33918697,30.36302294,19.85091302,6.84645884,-3.947234472,-0.234535834,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009,7417.06,7417.06,1,entry_CORE101_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.175839318,18.97531491,1.03e-12,3104.545821,2923.576594,2.66e-10,2.5e-10,3769977952.0,4002189759.0,0.000433777,0.000144592,18.51807081,1.071197334,0.069633257,5,1.665474316101854,0.9406668194603064,2.8450020315949383,GAFF2_mod
d6cd2ec7-eb2c-4280-baa6-4a98ef75a155,entry_CORE122_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE122_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.187,154.472,-1446773.829,-7.832548311,1.428274485,-3.201478984,-0.145238195,-0.122524028,20.48692652,29.45659177,20.04460056,11.95958724,0.466181588,0.645085213,2.007174784,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027/8489.420000000027,8489.42,8489.42,1,entry_CORE122_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.290616354,18.37871846,1.22e-13,2690.541377,2666.30808,1.84e-10,1.83e-10,5425283429.0,5474586775.0,0.000138555,4.62e-05,16.18584749,1.227293331,0.058201189,1,1.7182407012017673,3.207113025092486,3.179644438266341,GAFF2_mod
b44760c2-8982-4413-8990-5748e4230cf5,entry_CORE137_SC1_NON_LADDER,CH3,,[*]Cc1ccc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2cc3ccc([*])cc3cc2c1,entry_CORE137_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,190.245,187.504,-1520600.82,-7.498708603,0.128137764,-0.518716412,-0.064365777,0.023167987,28.4293523,45.34742736,16.97605918,22.96457036,3.366422815,0.858971761,-4.890838979,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7639.8700000000545/7639.8700000000545/7639.8700000000545/7639.8700000000545/7639.8700000000545/7639.8700000000545/7639.8700000000545/7639.8700000000545/7639.8700000000545/7639.8700000000545,7639.87,7639.87,1,entry_CORE137_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.113628704,21.72354434,1.25e-12,3003.015342,2946.227339,4.27e-10,4.19e-10,2352136767.0,2396208129.0,0.00029404,9.8e-05,30.77073393,1.048775352,0.042309875,1,1.7806052563427675,0.5232078219489839,3.219330430915493,GAFF2_mod
de50f04b-2002-4140-97c4-f79b0427ac93,entry_CORE90_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2cc3ccc([*])cc3cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2cc3ccc([*])cc3cc2n1,entry_CORE90_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,276.383,280.048,-2224505.757,-8.046386698,-0.423716667,-0.170283153,0.06173924,0.069190197,37.21642607,42.58837724,43.58645302,25.47444795,10.41898634,-6.025168462,-1.460467692,24,10,992/992/992/992/992/992/992/992/992/992,992,0,6663.261999999999/6663.261999999999/6663.261999999999/6663.261999999999/6663.261999999999/6663.261999999999/6663.261999999999/6663.261999999999/6663.261999999999/6663.261999999999,6663.262,6663.262,1,entry_CORE90_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.096930846,21.60083081,1.08e-12,3573.785849,3341.669578,3.22e-10,3.01e-10,3110334163.0,3325920333.0,0.000522207,0.000174069,31.49190593,1.069779728,0.058587804,7,1.6678230110050611,0.19389525345479144,2.8514133240379884,GAFF2_mod
6d47021c-8856-4403-af41-477c26a602b2,entry_CORE46_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2ccc([*])n12,entry_CORE46_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,189.258,195.664,-1569464.06,-7.691606348,2.302982553,-1.382747283,-2.314057177,0.401057421,21.92554022,21.76314699,24.08668842,19.92678526,1.416529828,-2.363902815,1.759696207,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983/6464.841999999983,6464.842,6464.842,1,entry_CORE46_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125548094,16.7613023,3.17e-12,3758.503965,3355.922942,3.09e-10,2.76e-10,3232242485.0,3619841777.0,0.000682745,0.000227582,11.92520108,1.213591956,0.031915946,6,1.5717674932515011,2.72538028942903,2.6840450088421077,GAFF2_mod
216e6363-a6e1-4d8f-8072-67f2599d9ce5,entry_CORE40_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2ncc([*])nc12,entry_CORE40_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,174.203,167.864,-1505243.618,-9.075872433,0.328460398,-1.139559069,0.244932818,0.462067714,19.45324034,21.43340531,22.8430088,14.0833069,-2.257754309,-1.877680083,-0.637531632,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7520.798999999998/7520.798999999998/7520.798999999998/7520.798999999998/7520.798999999998/7520.798999999998/7520.798999999998/7520.798999999998/7520.798999999998/7520.798999999998,7520.799,7520.799,1,entry_CORE40_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.192477568,19.08953101,1.35e-12,3094.598094,2869.380163,2.7e-10,2.51e-10,3697463223.0,3987549584.0,0.000492068,0.000164023,21.67685797,1.140094722,0.061149381,4,1.586655727020445,1.2538315394799866,2.6575711180867776,GAFF2_mod
bd9d8716-f184-4c9f-9d82-ef98808157c2,entry_CORE166_SC3_NON_LADDER,CH3,,[*]CCCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1coc2[nH]c3occ([*])c3c12,entry_CORE166_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.198,171.304,-1657388.335,-7.706003682,2.73831475,-0.31479949,-0.274245865,-0.146751501,19.96426562,23.19599999,18.60401874,18.09277812,-3.352262243,-0.50179923,-3.5654768,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018/8079.584000000018,8079.584,8079.584,1,entry_CORE166_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.343767894,16.3357305,1.12e-12,2934.398389,2880.17018,1.86e-10,1.82e-10,5388812016.0,5487365601.0,0.000199038,6.63e-05,15.47931818,1.303904947,0.02617805,3,1.6427290477032448,0.4425443666115425,3.0024636711680093,GAFF2_mod
3bd892b5-e935-4111-87f5-c60bdcbc7cf1,entry_CORE5_SC4_NON_LADDER,CH3,,[*]CCCCC1CCCC([*])C1,1,,1000,10,0.05,300,1,atactic,syndiotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CCCC([*])C1,entry_CORE5_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,138.254,168.08,-1032715.417,-10.36789313,3.001371525,-0.021105429,-0.071256706,-0.030840999,17.4764406,20.63672275,16.6968955,15.09570355,0.112291586,0.456533802,-0.071947407,35,10,988/988/988/988/988/988/988/988/988/988,988,0,4868.959999999951/4868.959999999951/4868.959999999951/4868.959999999951/4868.959999999951/4868.959999999951/4868.959999999951/4868.959999999951/4868.959999999951/4868.959999999951,4868.96,4868.96,1,entry_CORE5_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.920260699,19.16786862,4.43e-12,4419.450974,4135.331926,3.22e-10,3.01e-10,3108421606.0,3322039506.0,0.000529366,0.000176455,15.4261843,1.024217356,0.062182236,4,1.4986492945677028,0.08046194443687325,2.270167064108273,GAFF2_mod
7c2caf63-163e-44f6-b4a1-76b5962a7970,entry_CORE47_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2ccc([*])n12,entry_CORE47_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.22,165.536,-1310772.435,-6.993638896,2.666991144,0.934969974,-2.477790924,-0.196173284,19.45580744,21.64439689,21.01281771,15.71020771,-0.838779103,-2.27718765,-0.403600973,41,10,992/992/992/992/992/992/992/992/992/992,992,0,6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986/6599.089999999986,6599.09,6599.09,1,entry_CORE47_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179193943,18.94999191,9.67e-13,3429.9176,3328.550866,1.8e-10,1.75e-10,5557796921.0,5726828182.0,0.000266905,8.9e-05,20.0242471,1.400685431,0.050809806,4,1.6420608746208876,2.6555791595608063,3.0970493469607145,GAFF2_mod
8c3ec555-be32-4b2b-82c8-1950d530ae2f,entry_CORE4_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cn(C)cc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cn(C)cc1[*],entry_CORE4_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,177.291,203.208,-1378272.89,-8.050852993,2.690697021,-0.91564043,1.499261836,1.210650596,22.11151116,24.41413784,21.27558789,20.64480774,-0.751173054,0.095039936,2.463540243,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5526.090999999965/5526.090999999965/5526.090999999965/5526.090999999965/5526.090999999965/5526.090999999965/5526.090999999965/5526.090999999965/5526.090999999965/5526.090999999965,5526.091,5526.091,1,entry_CORE4_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.992715138,19.79068627,3.4e-12,4140.233388,3780.418258,3.38e-10,3.09e-10,2956823342.0,3238233307.0,0.000634684,0.000211561,35.52232006,1.343048016,0.029464284,7,1.5370349276045536,2.1335084521819527,2.7055243846763353,GAFF2_mod
60ed13b1-33f4-4ab1-b19f-ea32d88c8def,entry_CORE42_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2occ([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2occ([*])c12,entry_CORE42_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,204.269,209.16,-1724891.542,-8.299751785,2.369209264,-0.033239847,-1.682976773,-0.348237867,22.4042125,22.36571803,23.01005352,21.83686596,0.912526315,-2.544256494,-0.634718542,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6566.677999999986/6566.677999999986/6566.677999999986/6566.677999999986/6566.677999999986/6566.677999999986/6566.677999999986/6566.677999999986/6566.677999999986/6566.677999999986,6566.678,6566.678,1,entry_CORE42_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.122272131,19.51903375,6.1e-12,3526.54163,3243.01848,2.98e-10,2.74e-10,3357000110.0,3650217090.0,0.000561945,0.000187315,24.88012998,1.226164098,0.033891375,7,1.5332951071089722,1.7189488991528477,2.5771579834843146,GAFF2_mod
3ea885ec-57ee-4972-8794-18f16f8a181b,entry_CORE10_SC0_NON_LADDER,CH3,,[*]c1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cccc([*])c1,entry_CORE10_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,76.098,83.288,-610096.5768,-9.380474077,1.961671896,-6.86e-06,-4.07e-06,-2.49e-05,9.958711144,11.74090839,11.74071303,6.394512016,0.00161307,-0.101142116,0.109451747,99,10,998/998/998/998/998/998/998/998/998/998,998,0,7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054/7563.772000000054,7563.772,7563.772,1,entry_CORE10_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.107211881,23.08860287,1.72e-13,2925.05233,2876.069784,3.36e-10,3.3e-10,2978332481.0,3029034768.0,0.000246142,8.2e-05,26.44039436,1.036826896,0.091882824,0,1.651730128213011,2.614640510662986e-05,2.7650393124465698,GAFF2_mod
afe07e55-570a-40d8-8594-ab34881664c1,entry_CORE123_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE123_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,255.904,-2076290.469,-7.039965059,0.465430018,4.815705651,-4.240419903,-0.077338189,34.20059062,35.15468728,40.15137427,27.29571031,-8.960912571,-0.340809347,-7.233793479,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE123_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.146512812,19.91099895,1.39e-12,3567.89196,3355.774531,2.67e-10,2.51e-10,3744697802.0,3981269298.0,0.000464886,0.000154962,22.57264163,1.388363365,0.072311897,7,1.70923278810151,6.41702135467147,3.309840088921261,GAFF2_mod
1f1591a5-68eb-43fb-9aa6-be42533e737c,entry_CORE168_SC2_NON_LADDER,CH3,,[*]CCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE168_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.225,181.544,-1650175.83,-8.434015485,0.546995578,-0.832347971,2.361913077,-4.879966211,25.10937844,39.01565147,15.39031771,20.92216613,-0.114372028,-0.490146265,-3.372141609,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024,8034.295,8034.295,1,entry_CORE168_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.217138646,26.04153269,4.64e-13,2909.940528,2803.799744,3.39e-10,3.27e-10,2951609189.0,3063226501.0,0.000381668,0.000127223,27.92747232,1.373887135,0.06702086,2,1.7198272480580308,5.485025683498038,3.331692898162859,GAFF2_mod
01103843-8c98-4601-b804-12ea8f98870c,entry_CORE44_SC5_NON_LADDER,CH3,,[*]CCCCCc1cn2cc([*])nc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cn2cc([*])nc2o1,entry_CORE44_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,176.219,174.712,-1508360.823,-8.509729805,2.304900158,-4.025862762,-2.82730969,-0.793143998,19.83764812,27.2711923,18.30645999,13.93529207,-1.087935688,0.384379533,0.939467464,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985/7078.829999999985,7078.83,7078.83,1,entry_CORE44_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.184273473,20.24307202,1.39e-12,3288.777633,3080.159199,2.28e-10,2.13e-10,4390101823.0,4687369002.0,0.000432943,0.000144314,19.69620051,1.692847189,0.048047676,5,1.5874903347666909,4.983003959780645,3.2129727519776603,GAFF2_mod
1cf43806-5c69-4113-81d9-9b0a576cec4a,entry_CORE89_SC1_NON_LADDER,CH3,,[*]Cc1cnc2cc3ccc([*])cc3nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2cc3ccc([*])cc3nc2n1,entry_CORE89_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.209,175.56,-1646993.033,-8.603850519,-0.675528935,0.18171389,1.711926697,-0.240428183,26.08961006,42.89660669,22.60924846,12.76297503,-0.966011881,-0.251685545,-1.403540453,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8724.475000000044/8724.475000000044/8724.475000000044/8724.475000000044/8724.475000000044/8724.475000000044/8724.475000000044/8724.475000000044/8724.475000000044/8724.475000000044,8724.475,8724.475,1,entry_CORE89_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.190680562,19.75846147,4.17e-13,2674.534327,2639.486466,3e-10,2.96e-10,3335496898.0,3380036600.0,0.000202777,6.76e-05,15.27307124,1.155765702,0.035326801,1,1.7455441721819913,1.7382516115053492,3.2026901590385135,GAFF2_mod
5adff2b9-986b-40af-9293-2086f0c587a0,entry_CORE130_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cnc2nc3occ([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cnc2nc3occ([*])n3c2c1,entry_CORE130_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,241.294,231.096,-2057390.595,-8.479058667,1.101882728,-2.77100196,1.936183803,5.632506728,27.49171444,27.11511024,31.75857071,23.60146238,6.63974517,-3.079881036,3.031277432,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994/7268.889999999994,7268.89,7268.89,1,entry_CORE130_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.194952074,17.36655477,9.57e-13,3158.161865,2892.927543,2.69e-10,2.46e-10,3720906939.0,4060347285.0,0.000531916,0.000177305,17.31234847,1.405832022,0.134034194,6,1.6028847285054235,6.569047999694373,2.9750714748759055,GAFF2_mod
af2faa08-4b97-415d-888b-260d73411290,entry_CORE169_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE169_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.29,228.12,-2012181.466,-8.820007219,0.197878634,-1.574731724,-0.525014873,0.284995656,28.80176514,33.72519261,27.52847332,25.15162949,5.87212583,1.927202106,7.364729939,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009/7417.060000000009,7417.06,7417.06,1,entry_CORE169_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.170976463,18.65919035,1.25e-12,3142.312717,2996.895961,2.5e-10,2.38e-10,4000184288.0,4194328220.0,0.00037643,0.000125477,19.89083089,1.10002153,0.048868387,5,1.6327354988495677,1.684233696190077,2.765846739203547,GAFF2_mod
980baf09-08cc-41a4-813a-30083cf2fa79,entry_CORE22_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]n2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]n2ncc([*])c12,entry_CORE22_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,203.289,212.008,-1662627.08,-7.983445933,1.989249267,-0.196438723,-2.977094255,-0.433561055,24.00285616,24.24888081,24.05732814,23.70235951,1.810544442,-0.964714012,1.077646542,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975/6332.028999999975,6332.029,6332.029,1,entry_CORE22_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.124634314,18.98858023,1.33e-12,3590.110233,3360.189603,2.37e-10,2.22e-10,4212170295.0,4500107767.0,0.000452123,0.000150708,23.95608513,1.403293402,0.040889504,7,1.5846271326058479,3.0149052329153876,2.9143365513906314,GAFF2_mod
d751c075-75f9-410c-b56a-d6e970095fe1,entry_CORE109_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2nn3ccc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2nn3ccc([*])nc3c2n1,entry_CORE109_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.24,194.576,-1795485.557,-8.05121509,0.226081178,2.116379514,0.095348121,-1.156066485,26.54082505,37.62310479,19.60687828,22.39249207,5.681142765,1.139922184,4.68300008,38,10,996/996/996/996/996/996/996/996/996/996,996,0,8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008,8019.19,8019.19,1,entry_CORE109_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.238436816,19.45832111,1.53e-12,3028.69387,2948.828913,2.42e-10,2.35e-10,4141133384.0,4250873211.0,0.000275204,9.17e-05,25.10795819,1.180658901,0.051570973,3,1.7185991691574138,2.413429764711905,3.134242005228553,GAFF2_mod
e85eb28a-808b-4bdd-a5eb-02dd7ff18fff,entry_CORE30_SC1_NON_LADDER,CH3,,[*]Cc1ccc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2ccc([*])nn12,entry_CORE30_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.15,125.424,-1101047.884,-7.645035202,0.779465792,-1.181818113,0.229026341,-0.186841594,16.37005868,21.3090257,18.06847171,9.732678625,2.361692984,1.340809996,-0.660913797,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235/8099.3700000000235,8099.37,8099.37,1,entry_CORE30_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.215867709,18.61354402,1.58e-12,2833.78414,2832.72685,4.3e-10,4.3e-10,2331106414.0,2331999441.0,4.06e-05,1.35e-05,20.5361741,1.133554417,0.040491109,1,1.6982898085817149,1.2182187399376148,3.0177426909325176,GAFF2_mod
c4f6cb63-4432-41f6-a654-f1ae708f8991,entry_CORE85_SC1_NON_LADDER,CH3,,[*]CC1CNC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1CNC2CCC([*])N12,entry_CORE85_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,124.187,133.136,-1010490.608,-8.389350246,2.704025722,-0.285349228,-0.912685753,1.370324445,13.97622947,15.70046526,13.93745867,12.29076448,0.182672698,-0.110619835,-0.036017401,47,10,995/995/995/995/995/995/995/995/995/995,995,0,5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961,5866.859,5866.859,1,entry_CORE85_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.096911407,18.94508422,3.85e-13,3726.890032,3606.125982,2.62e-10,2.53e-10,3820520366.0,3948437363.0,0.000339529,0.000113176,22.57647684,1.204818031,0.028667503,1,1.535152915365304,1.6709902902811646,2.5615125045545923,GAFF2_mod
b03fc9d1-99ae-4844-9076-8ea92bbee3c1,entry_CORE90_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2cc3ccc([*])cc3cc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2cc3ccc([*])cc3cc2n1,entry_CORE90_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.275,213.24,-1811407.54,-8.017617601,-0.433912317,-0.192905229,0.385413117,-0.20566909,30.66250854,47.79662886,26.51117725,17.67971949,0.858371405,-4.405413059,-1.532902533,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7519.4200000000255/7519.4200000000255/7519.4200000000255/7519.4200000000255/7519.4200000000255/7519.4200000000255/7519.4200000000255/7519.4200000000255/7519.4200000000255/7519.4200000000255,7519.42,7519.42,1,entry_CORE90_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.154262712,22.46427673,4.19e-13,2917.683774,2853.039776,2.61e-10,2.56e-10,3827013437.0,3913739080.0,0.000254706,8.49e-05,19.73824534,1.064437738,0.029655431,3,1.744889628020195,0.47755153932599387,3.109077551972455,GAFF2_mod
7ab5fc98-a357-4bf8-a736-afdb8d4ccdc1,entry_CORE121_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2nc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2nc3occ([*])c3n2c1,entry_CORE121_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,254.333,251.912,-2118494.593,-7.629297883,0.855278981,2.659196499,3.343298006,1.305942941,31.33485358,33.34177997,26.71205662,33.95072416,1.608492904,7.850264219,-1.787392194,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6897.060999999995/6897.060999999995/6897.060999999995/6897.060999999995/6897.060999999995/6897.060999999995/6897.060999999995/6897.060999999995/6897.060999999995/6897.060999999995,6897.061,6897.061,1,entry_CORE121_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158223541,18.0031954,1.85e-12,3314.16922,3196.136088,2.44e-10,2.35e-10,4102353812.0,4253984666.0,0.000333136,0.000111045,18.47922301,1.221495746,0.063831721,7,1.6392751153476646,4.467040915680666,2.908718649798099,GAFF2_mod
6d21d414-9573-4dcd-8008-d44c2895b319,entry_CORE27_SC2_NON_LADDER,CH3,,[*]CCc1cnc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2ccc([*])cc2c1,entry_CORE27_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.2,156.744,-1262402.485,-8.659772015,0.538642995,-1.086009156,1.561569026,-1.052912518,20.58452823,28.88132195,18.68880886,14.18345387,3.283640753,1.667324831,-2.932869535,47,10,995/995/995/995/995/995/995/995/995/995,995,0,7324.470000000026/7324.470000000026/7324.470000000026/7324.470000000026/7324.470000000026/7324.470000000026/7324.470000000026/7324.470000000026/7324.470000000026/7324.470000000026,7324.47,7324.47,1,entry_CORE27_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125950639,22.87772634,7.8e-13,3090.282058,3003.311162,2.87e-10,2.79e-10,3487797968.0,3588298276.0,0.000305153,0.000101718,30.56912572,1.10207955,0.057605337,2,1.677252205930615,2.1740603672482326,2.9152545122991143,GAFF2_mod
30c73028-c0af-45c0-8115-ba65cee55d89,entry_CORE54_SC0_NON_LADDER,CH3,,[*]C1CON2CCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1CON2CCC([*])C12,entry_CORE54_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,111.144,113.472,-959266.6371,-8.625440678,2.769966537,0.313885497,1.315812581,1.211623645,11.57655941,12.8176568,11.06529658,10.84672484,-0.63798827,0.358108232,0.242817556,58,10,994/994/994/994/994/994/994/994/994/994,994,0,6476.42199999997/6476.42199999997/6476.42199999997/6476.42199999997/6476.42199999997/6476.42199999997/6476.42199999997/6476.42199999997/6476.42199999997/6476.42199999997,6476.422,6476.422,1,entry_CORE54_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.141890486,17.84828017,1.01e-12,3369.87034,3338.511277,3e-10,2.97e-10,3336716082.0,3368119607.0,0.000188686,6.29e-05,21.15382548,1.26799727,0.030257183,0,1.5119085187756223,1.8160172660709768,2.5538646391462962,GAFF2_mod
98f11f77-6086-4e04-862d-6a94aa6ee8c4,entry_CORE133_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE133_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.252,198.584,-1753450.333,-8.428866707,0.555193256,-0.382988671,2.916713096,4.535797388,26.88046671,39.37749438,19.21264279,22.05126296,4.27641302,-4.273371001,3.110214656,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015,7772.394,7772.394,1,entry_CORE133_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.193761507,24.13492702,3.66e-13,2855.776671,2781.294202,2.01e-10,1.95e-10,4984137044.0,5117736534.0,0.000243542,8.12e-05,26.19131598,1.314146227,0.051235158,3,1.7007752840791464,5.406232842884209,3.206782793934501,GAFF2_mod
97720b62-33c9-49b3-8097-149e81ab94e3,entry_CORE166_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2[nH]c3occ([*])c3c12,entry_CORE166_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,243.306,238.32,-2070484.629,-7.760283692,2.630926351,0.645061009,0.161937798,0.233976585,26.44216046,23.94488433,27.9156682,27.46592885,2.11837531,-2.794539435,-1.020150846,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992/6842.637999999992,6842.638,6842.638,1,entry_CORE166_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.205610658,17.14337779,1.31e-12,3777.257971,3329.987567,3.04e-10,2.68e-10,3294140451.0,3736451480.0,0.000738407,0.000246136,11.04918239,1.182513651,0.035055025,7,1.5751361714425358,0.7050337566964074,2.66356760958665,GAFF2_mod
7e2caf0e-340f-44c6-a98e-c9c0111e77b4,entry_CORE124_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2n1,entry_CORE124_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.349,254.992,-2066379.814,-7.6234536,1.541486841,-4.097080768,-2.95901383,-0.328047452,31.54097599,33.45270379,25.047036,36.12318818,4.481723744,-4.662124352,-0.184356336,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989,6617.144,6617.144,1,entry_CORE124_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.167115814,17.00017967,4.91e-13,3562.667703,3394.592089,2.12e-10,2.02e-10,4713589006.0,4946162002.0,0.000371363,0.000123788,18.64378621,1.551451741,0.025825771,7,1.6540312441433003,5.064528487076603,3.2872710976022335,GAFF2_mod
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aa6b227d-33e3-49e4-989d-e92224692f0c,entry_CORE127_SC0_NON_LADDER,CH3,,[*]c1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2c(c1)oc1c([*])ccn12,entry_CORE127_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.156,138.864,-1353469.775,-7.965660795,1.318073185,-1.341087815,1.112666818,-0.850178171,18.5326678,26.77276452,15.2112948,13.61394408,-1.448684675,0.303085182,-3.960983306,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064,9029.118,9029.118,1,entry_CORE127_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.244884007,20.87996043,4.04e-13,2717.345818,2710.417123,4.44e-10,4.43e-10,2257613677.0,2263475695.0,0.000110341,3.68e-05,31.69173018,1.08703794,0.069349912,0,1.6735311246713098,1.9389035297983819,2.8877443652436194,GAFF2_mod
5f580d5c-2f0b-4bc1-9814-fccc811e346e,entry_CORE64_SC0_NON_LADDER,CH3,,[*]C1CCC2CCC([*])CC2C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1CCC2CCC([*])CC2C1,entry_CORE64_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,136.238,156.696,-1029553.01,-10.20579658,2.803049786,0.026132587,0.009971553,-0.087013913,16.48124583,18.53586667,16.39263955,14.51523126,0.079916201,-0.022086862,-0.054409919,38,10,996/996/996/996/996/996/996/996/996/996,996,0,5207.1139999999605/5207.1139999999605/5207.1139999999605/5207.1139999999605/5207.1139999999605/5207.1139999999605/5207.1139999999605/5207.1139999999605/5207.1139999999605/5207.1139999999605,5207.114,5207.114,1,entry_CORE64_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.958698435,17.48693122,4.87e-13,3980.124737,3929.813525,2.46e-10,2.43e-10,4071440869.0,4123571564.0,0.000198482,6.62e-05,10.9609591,1.004909833,0.060605939,0,1.4968753107098631,0.09139893340797772,2.245545528812749,GAFF2_mod
931b4b2f-54ca-4c3d-b494-910f2cc8bbe2,entry_CORE21_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2[nH]cc([*])c12,entry_CORE21_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,161.204,162.04,-1362927.726,-7.792297838,2.690544747,-0.948598041,-0.714625172,-0.452783257,18.45229273,19.99728885,20.37365025,14.98593909,1.615732269,2.029570456,-1.159169549,43,10,997/997/997/997/997/997/997/997/997/997,997,0,6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994/6961.841999999994,6961.842,6961.842,1,entry_CORE21_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.213345987,17.52017785,1.02e-12,3426.737104,3248.747087,2e-10,1.9e-10,4999017581.0,5271653728.0,0.000378892,0.000126297,16.33194785,1.307417663,0.026238463,4,1.6179775930738807,1.2710389677994123,2.925269154689148,GAFF2_mod
a21138f1-df26-4390-844f-a62ce906c703,entry_CORE117_SC0_NON_LADDER,CH3,,[*]c1ccc2c3cc([*])[nH]c3cn2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2c3cc([*])[nH]c3cn2c1,entry_CORE117_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.172,142.352,-1301259.664,-6.612343144,1.535453602,-0.259622553,1.708738678,-0.174289571,20.62503345,30.58123022,20.31183333,10.98203679,-2.768987364,0.87178457,-1.006570736,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046,8509.53,8509.53,1,entry_CORE117_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.192448571,37.75674863,8.62e-14,2702.995366,2693.234032,2.72e-10,2.71e-10,3681528060.0,3694872684.0,0.000102594,3.42e-05,87.35195858,1.283460751,0.066174025,0,1.7378610130760066,1.7371150204516652,3.3036216517695642,GAFF2_mod
443ee597-56a3-45b7-8ae5-518693364a8f,entry_CORE47_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]c2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]c2ccc([*])n12,entry_CORE47_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,202.301,215.032,-1620591.646,-7.049404951,2.641014642,-0.221478795,-2.38180163,1.079173377,24.07959976,22.64548893,25.92537765,23.6679327,-1.761569486,-1.650187984,0.234156983,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978/6099.099999999978,6099.1,6099.1,1,entry_CORE47_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.0938267,18.91217014,1.76e-12,3986.578284,3750.008952,2.42e-10,2.27e-10,4138200764.0,4399193576.0,0.000455868,0.000151956,15.60134811,1.395110165,0.021205738,7,1.570708845422999,2.624242183741983,2.86223644209005,GAFF2_mod
e406ca58-f920-46a5-9db6-ca477eea4998,entry_CORE9_SC4_NON_LADDER,CH3,,[*]CCCCC1CN(C)CC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CN(C)CC1[*],entry_CORE9_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,139.242,164.616,-1074787.127,-8.517249276,2.967047029,-0.187273345,0.40477086,-0.266028784,17.29703248,20.77090782,15.0898876,16.03030204,-0.066722873,-0.258331291,0.275827745,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952/5182.023999999952,5182.024,5182.024,1,entry_CORE9_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.971444532,18.79656035,4.85e-12,4253.342885,3959.171162,3.38e-10,3.14e-10,2960629743.0,3180169647.0,0.000566453,0.000188818,22.53233733,1.25421023,0.026161508,4,1.520817299927581,0.5193092226883202,2.567095489759018,GAFF2_mod
0ebbc87a-e7e0-44b0-8cbe-4d16ebda3865,entry_CORE80_SC0_NON_LADDER,CH3,,[*]C1COC2OCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1COC2OCC([*])C12,entry_CORE80_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,112.128,109.528,-1011591.186,-9.739351723,2.59411007,-0.197780615,0.66808459,2.953374016,10.70154663,11.61584009,10.22121358,10.26758621,0.168002469,0.003369106,0.080747482,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6982.0059999999785/6982.0059999999785/6982.0059999999785/6982.0059999999785/6982.0059999999785/6982.0059999999785/6982.0059999999785/6982.0059999999785/6982.0059999999785/6982.0059999999785,6982.006,6982.006,1,entry_CORE80_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.193499491,23.82186694,2.61e-13,3048.684056,3001.177369,2.74e-10,2.7e-10,3650872644.0,3708701219.0,0.000227498,7.58e-05,33.87732441,1.517838122,0.031127454,0,1.4864634932592562,3.0344476053227902,2.727411838792511,GAFF2_mod
beda9246-9038-46c5-9e03-3b6810a32a7e,entry_CORE166_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2[nH]c3occ([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2[nH]c3occ([*])c3c12,entry_CORE166_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,201.225,187.984,-1760659.608,-7.708199039,2.692557887,-0.326543817,-0.350437356,0.477472891,21.66261083,20.92239049,22.90242437,21.16301763,-1.219534057,4.749278882,3.785057672,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001/7676.62000000001,7676.62,7676.62,1,entry_CORE166_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.301115696,17.26102542,6.51e-13,3411.741231,3015.812232,2.74e-10,2.42e-10,3656859704.0,4135774385.0,0.000685172,0.000228391,17.24256209,1.336024798,0.050160189,4,1.6245532871245347,0.6763265236120036,2.975198180707131,GAFF2_mod
a82735bc-f052-4003-aeb8-2d4b8fcc16ec,entry_CORE86_SC4_NON_LADDER,CH3,,[*]CCCCC1CNC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CNC2NCC([*])C12,entry_CORE86_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.268,183.288,-1320269.698,-8.71749374,2.734320578,1.084699777,0.926656768,-0.726390813,19.29889331,21.25049234,18.23256919,18.4136184,-0.158176754,-0.693135553,-1.85482163,33,10,998/998/998/998/998/998/998/998/998/998,998,0,5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958,5516.914,5516.914,1,entry_CORE86_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.052658607,16.05991049,8.37e-13,3773.553389,3626.05719,2.48e-10,2.38e-10,4039540528.0,4203690354.0,0.000357477,0.000119159,12.7784468,1.194252676,0.068129904,4,1.5285922315356288,1.6009091120719054,2.530846886311074,GAFF2_mod
6f14c681-d35b-40b7-8fb3-3e5060e5df36,entry_CORE38_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2ncc([*])cn12,entry_CORE38_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.231,175.928,-1410912.056,-7.575138835,0.891917723,2.180490862,1.248302081,2.178401045,21.56901377,23.98421174,23.46466821,17.25816136,-3.374906272,1.969516179,2.453146177,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995,6919.31,6919.31,1,entry_CORE38_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.161811767,19.34059423,1.21e-12,3728.55962,3203.248866,3.98e-10,3.42e-10,2514021540.0,2925254168.0,0.00089829,0.00029943,22.71279963,1.223559795,0.045958727,4,1.655147974222705,3.3253916457391193,2.9630746115735245,GAFF2_mod
ddc731cb-1def-47d4-89ae-802153e3c0b0,entry_CORE111_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE111_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,263.384,273.88,-2082306.487,-7.833321304,0.995134436,-0.134823771,1.290148579,0.528872973,34.45866315,36.90893201,35.40602375,31.0610337,5.357597536,-8.681319211,-2.314938848,24,10,992/992/992/992/992/992/992/992/992/992,992,0,6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994,6351.286,6351.286,1,entry_CORE111_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.087769078,20.32803737,1.17e-12,3677.770242,3390.292736,3.09e-10,2.85e-10,3237626569.0,3511520018.0,0.000567478,0.000189159,18.83825651,1.175305361,0.049626868,7,1.6371107869059165,1.40084525437046,2.855437089603709,GAFF2_mod
877885ed-c27d-437b-addb-c97fc9e6b8f0,entry_CORE163_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE163_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.318,239.224,-1973115.379,-7.90170496,1.371628849,0.834188821,2.076107322,0.070709199,29.3422151,34.17275769,31.6704311,22.18345651,5.234262532,-4.907358746,-2.158358835,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998,6730.974,6730.974,1,entry_CORE163_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.135511657,20.53730839,1.51e-12,3414.749316,3125.569577,3.21e-10,2.94e-10,3111917357.0,3399685661.0,0.000592554,0.000197518,17.20210838,1.119677939,0.084426984,6,1.6198417432793628,2.238546937717993,2.743565212270325,GAFF2_mod
1b44b80e-e365-443f-a840-8ea6135172b9,entry_CORE157_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE157_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.291,222.4,-1869843.661,-7.532464635,1.794591318,0.131230918,0.554322455,0.927789702,27.84021427,35.178476,21.42485022,26.9173166,4.658777257,-5.056090149,-0.100867923,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007,7014.091,7014.091,1,entry_CORE157_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185577831,21.97646202,1.2e-12,3349.783644,3192.069558,2.5e-10,2.38e-10,3998411357.0,4195763594.0,0.00039449,0.000131497,27.12705052,1.278540036,0.044445543,5,1.6609235630668322,1.088709634885996,3.0372071183506213,GAFF2_mod
08a91333-c8f8-4ace-98ba-38982619cf59,entry_CORE59_SC1_NON_LADDER,CH3,,[*]CC1COC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1COC2NCC([*])C12,entry_CORE59_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,125.171,129.576,-1062620.403,-8.831182407,2.785176809,-0.046410181,-2.098380342,1.402601421,13.38146707,15.44073209,13.13807023,11.56559888,-0.382900308,-0.291583772,0.197954327,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967,6288.62,6288.62,1,entry_CORE59_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.122733249,18.57954458,3.64e-13,3386.406977,3346.981109,2.27e-10,2.25e-10,4397299073.0,4449129153.0,0.000182803,6.09e-05,22.02971621,1.241236728,0.033223248,1,1.5174830752611856,2.5244097747362075,2.5439916117041452,GAFF2_mod
ac1fd7b3-0b50-4eba-8401-14ec0533db56,entry_CORE85_SC3_NON_LADDER,CH3,,[*]CCCC1CNC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1CNC2CCC([*])N12,entry_CORE85_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,152.241,166.728,-1217035.602,-8.359054187,2.703665947,0.125388692,1.600546932,-0.272421335,17.56615845,20.60558471,16.05392976,16.03896089,-0.969041318,0.341945027,0.744531904,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,5662.986999999958/5662.986999999958/5662.986999999958/5662.986999999958/5662.986999999958/5662.986999999958/5662.986999999958/5662.986999999958/5662.986999999958/5662.986999999958,5662.987,5662.987,1,entry_CORE85_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.064512977,14.66386971,8.78e-13,3746.69574,3684.772019,2.5e-10,2.46e-10,4022581095.0,4092401034.0,0.000228623,7.62e-05,10.22167434,1.1757462,0.056481079,3,1.5319301034784714,1.6283998862009499,2.5225560419435604,GAFF2_mod
8df957ca-e21a-45b3-89ab-830333cde305,entry_CORE121_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2nc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2nc3occ([*])c3n2c1,entry_CORE121_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,226.279,218.432,-1911949.891,-7.63281302,0.853492783,3.303091149,0.918985754,-2.864142622,27.70374951,34.08049757,27.57421655,21.45653441,-6.552190879,-3.247361982,-1.309680434,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003,7270.998,7270.998,1,entry_CORE121_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.204928536,18.25251973,6.69e-13,3082.427667,2966.664666,2.26e-10,2.17e-10,4430548125.0,4603399823.0,0.000323913,0.000107971,16.26088715,1.17042765,0.032052037,5,1.6667518975329618,4.46746672218318,2.9484895379297287,GAFF2_mod
c1aecd55-406e-4abc-ad89-0548fa46e234,entry_CORE161_SC0_NON_LADDER,CH3,,[*]c1ccc(Nc2cc([*])c[nH]2)cn1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc(Nc2cc([*])c[nH]2)cn1,entry_CORE161_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,157.176,148.064,-1346616.579,-8.354972394,1.536964295,2.286494962,1.232921856,-1.051928169,18.63196563,24.06190612,17.48516432,14.34882644,2.072463536,-0.214138256,0.76085595,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014,8203.222,8203.222,1,entry_CORE161_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.296761901,23.32223152,9.21e-13,3640.030654,3448.396337,2.07e-10,1.96e-10,4843375651.0,5112453876.0,0.000413231,0.000137744,28.4936898,1.695238443,0.042163552,0,1.7029694272222198,2.802625266957671,3.5953433130535752,GAFF2_mod
c9e0d1a2-2ac7-44f0-b9da-92d91c9cc0e4,entry_CORE47_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2ccc([*])n12,entry_CORE47_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.166,131.904,-1104227.506,-7.006380493,2.756321375,-1.349996941,0.595172778,-2.300848327,15.9435112,18.17221309,13.51142547,16.14689504,1.697105318,1.90588882,-2.685708921,55,10,998/998/998/998/998/998/998/998/998/998,998,0,7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001,7299.2,7299.2,1,entry_CORE47_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.256040445,17.59450067,3.84e-13,3015.584344,2926.191244,1.67e-10,1.62e-10,5974232578.0,6156702890.0,0.000250059,8.34e-05,15.31089366,1.408197196,0.014781427,2,1.6899869241761056,2.733244482339678,3.2642529998862138,GAFF2_mod
5bce6498-52bb-4fe9-bd1c-b70c707c3cb7,entry_CORE112_SC2_NON_LADDER,CH3,,[*]CCc1cnc2nn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2nn3ccc([*])cc3c2c1,entry_CORE112_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.225,181.992,-1650091.001,-7.79957941,0.454178844,1.057778854,1.733258974,4.206554436,25.73906049,38.51074936,15.91164459,22.79478753,4.876668519,2.020457609,3.592164775,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024,8034.295,8034.295,1,entry_CORE112_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.24062238,18.80564919,3.78e-13,2833.89165,2736.803672,2.5e-10,2.42e-10,3994716985.0,4136278047.0,0.000316785,0.000105595,20.30190046,1.278399484,0.022418055,2,1.7627567699460207,4.670993791256028,3.385710913990528,GAFF2_mod
97cb0d83-297f-4b77-a35a-e26988dc4d91,entry_CORE141_SC1_NON_LADDER,CH3,,[*]Cc1cnc2c(n1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2c(n1)Cc1cc([*])ccc1C2,entry_CORE141_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.237,185.528,-1608050.125,-8.998679181,0.833997103,-0.030344749,-0.103404157,-0.420558313,24.02641035,32.70121662,16.51716653,22.8608479,-1.124344626,-0.22641435,-2.875646719,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029,7799.55,7799.55,1,entry_CORE141_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.137586361,21.38476643,1.23e-12,3008.038503,2864.380448,3.79e-10,3.61e-10,2638904071.0,2771210438.0,0.000453768,0.000151256,27.49357754,1.062276598,0.044247377,1,1.6281531315935784,0.4341457337233197,2.713159217917976,GAFF2_mod
c142ae3b-937c-4819-a7af-e129ef56b869,entry_CORE94_SC0_NON_LADDER,CH3,,[*]c1coc2cc3ccc([*])nc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2cc3ccc([*])nc3cc12,entry_CORE94_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.167,149.592,-1453626.726,-8.201291348,0.224106466,0.840209139,-1.131661291,-0.267360914,21.05673132,32.61772555,19.37791398,11.17455443,0.805958235,0.412066142,2.155493876,55,10,998/998/998/998/998/998/998/998/998/998,998,0,9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076/9224.255000000076,9224.255,9224.255,1,entry_CORE94_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.236365776,19.53938752,7.69e-13,2476.042327,2421.258747,4.08e-10,3.99e-10,2448819155.0,2504202683.0,0.000303309,0.000101103,28.86009701,1.140851734,0.026844849,0,1.714969195394395,1.4346046609229397,3.081971075151699,GAFF2_mod
c2ecf1b6-bcf9-45d2-b345-9030b685a935,entry_CORE165_SC2_NON_LADDER,CH3,,[*]CCc1cnc2oc3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2oc3ncc([*])n3c2c1,entry_CORE165_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,185.186,164.32,-1644322.858,-8.8405898,0.629300084,-4.22059176,-4.309981114,-0.604423834,20.70576125,29.60998023,18.84732887,13.65997466,-0.263446239,-2.746717327,2.385098928,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018/8733.812000000018,8733.812,8733.812,1,entry_CORE165_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.307837176,18.41962721,1.81e-13,2615.26229,2585.429177,1.93e-10,1.91e-10,5173412629.0,5233146066.0,0.000158613,5.29e-05,18.09718591,1.287680284,0.042536757,2,1.6593364470702259,6.062562179369696,3.0410777285756403,GAFF2_mod
e165a8a4-76bd-41f7-9f99-ce6edcd5a225,entry_CORE106_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2oc3ncc([*])nc3c2n1,entry_CORE106_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.278,224.264,-2054279.88,-9.096254401,-0.190787572,-0.823359343,0.887569921,0.525163545,28.50128861,35.29456565,26.29933009,23.90997011,-7.293036856,2.74737097,2.384112368,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005/7686.966000000005,7686.966,7686.966,1,entry_CORE106_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.192792079,19.35509931,1.32e-12,3270.360935,2985.207968,2.84e-10,2.6e-10,3517033929.0,3852905024.0,0.000567199,0.000189066,20.87556765,1.080430439,0.043096348,5,1.6357867659242569,1.3196581835332606,2.756228782572939,GAFF2_mod
5cb3a38a-e1f5-4e2c-88a5-ab106079f155,entry_CORE114_SC2_NON_LADDER,CH3,,[*]CCc1ccc2cc3ncc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2cc3ncc([*])cn3c2c1,entry_CORE114_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.237,186.04,-1607990.238,-7.405552383,0.367805484,0.89062064,2.405668208,1.760710244,26.26319962,38.29840386,20.96297301,19.52822198,-0.760577348,-4.001289749,5.565246995,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029,7799.55,7799.55,1,entry_CORE114_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.205460973,19.68464868,8.29e-13,3051.294456,3005.370035,2.26e-10,2.22e-10,4467541027.0,4533275099.0,0.000201759,6.73e-05,24.53183408,1.160205355,0.077980928,2,1.7591878685223332,3.1113574553082906,3.25494731175615,GAFF2_mod
480f40cc-db4f-49af-a6b8-afb10fc6dc0c,entry_CORE125_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE125_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.334,242.272,-1920972.849,-7.308110406,1.975230611,-2.792152658,1.306124351,-1.991794655,30.0606204,30.21283571,34.53777812,25.43124738,-7.201230621,3.510445416,2.963478063,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994/6703.421999999994,6703.422,6703.422,1,entry_CORE125_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158454331,17.05993226,8.97e-13,3496.634341,3288.617059,2.18e-10,2.05e-10,4593874573.0,4884424406.0,0.000417786,0.000139262,17.34578084,1.419450515,0.042539406,6,1.6586701854509573,3.6700576607920214,3.1706372991039133,GAFF2_mod
64c416f2-1835-4a3e-9c6b-63d752065df5,entry_CORE95_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2cc3ncc([*])cc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2cc3ncc([*])cc3cc12,entry_CORE95_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.275,216.168,-1866730.381,-8.059800922,0.276735976,2.371008576,1.029846124,-1.887527892,28.33150402,34.84619581,29.55935116,20.58896509,-7.057707639,-2.665860708,-3.552803416,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195/7398.1450000000195,7398.145,7398.145,1,entry_CORE95_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.18609116,21.80043993,8.21e-13,3034.471883,2879.351696,2.55e-10,2.42e-10,3922843495.0,4133987625.0,0.000394731,0.000131577,33.03815116,1.1546298,0.06294119,4,1.6840442285523873,3.200785255161823,2.9906347637206054,GAFF2_mod
f0b4258c-65bc-4f60-b67c-eb305399155e,entry_CORE168_SC1_NON_LADDER,CH3,,[*]Cc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE168_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.198,164.728,-1546902.643,-8.434270034,0.564611704,0.565404733,-2.215644608,-5.007095625,23.1403238,36.24730938,13.47047406,19.70318795,-0.33010087,-0.161298933,3.503499835,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035/8546.376000000035,8546.376,8546.376,1,entry_CORE168_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.222095271,24.93571636,9.61e-14,2719.824018,2680.03002,2.71e-10,2.67e-10,3697917622.0,3752539801.0,0.000208456,6.95e-05,33.13913312,1.405753875,0.039586244,1,1.7169769813888496,5.504522698559105,3.353763829619166,GAFF2_mod
14223dd6-d8b7-49c6-9e11-4fb47618a935,entry_CORE15_SC3_NON_LADDER,CH3,,[*]CCCc1cn2cc([*])nc2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cn2cc([*])nc2[nH]1,entry_CORE15_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,147.181,143.976,-1249673.122,-7.811543759,2.39374966,3.635112457,-2.017220727,0.788358748,17.08759069,23.40122512,15.83854285,12.02300409,-0.388413765,1.077977561,-0.84843386,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7389.119999999985/7389.119999999985/7389.119999999985/7389.119999999985/7389.119999999985/7389.119999999985/7389.119999999985/7389.119999999985/7389.119999999985/7389.119999999985,7389.12,7389.12,1,entry_CORE15_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.251355381,21.57186136,3.26e-13,3089.163651,3069.674811,1.73e-10,1.72e-10,5775284637.0,5812034814.0,0.000118166,3.94e-05,25.85029396,1.383793034,0.031810926,3,1.6539165550265642,4.231398297492581,3.119233004990938,GAFF2_mod
1a6a451b-e681-4720-afb2-435a260d784a,entry_CORE20_SC0_NON_LADDER,CH3,,[*]c1cnn2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnn2ncc([*])nc12,entry_CORE20_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,118.099,100.528,-1081978.293,-9.139495983,-0.216895076,1.572262512,1.591249301,-0.240363045,12.69388516,18.49345281,12.34241459,7.2457881,0.770714054,-1.217692125,-0.334917185,90,10,998/998/998/998/998/998/998/998/998/998,998,0,10658.980000000005/10658.980000000005/10658.980000000005/10658.980000000005/10658.980000000005/10658.980000000005/10658.980000000005/10658.980000000005/10658.980000000005/10658.980000000005,10658.98,10658.98,1,entry_CORE20_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.395360045,15.78610946,7.07e-14,2241.137208,2228.395301,2.35e-10,2.34e-10,4248659148.0,4272961881.0,0.000117875,3.93e-05,12.19152775,1.093118113,0.034869107,0,1.6809920005226575,2.249857359473087,2.9188522188211663,GAFF2_mod
2c5455a5-e01c-4bb7-a5cb-8c7e0c86f818,entry_CORE115_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2nc3occ([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2nc3occ([*])c3cc12,entry_CORE115_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,156.144,134.464,-1395679.622,-8.139536035,0.930267337,-1.118434555,1.109139272,0.826971277,18.15577624,27.26415375,15.21884971,11.98432526,0.454768101,-2.354046394,3.190600339,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058/9710.998000000058,9710.998,9710.998,1,entry_CORE115_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.385820627,17.47731537,8.16e-14,2437.724604,2410.315837,2.43e-10,2.4e-10,4122060600.0,4168919278.0,0.00017514,5.84e-05,15.77504103,1.280909249,0.036847952,0,1.747731282202857,1.7790354891046298,3.3354738837904425,GAFF2_mod
4e5a6fde-4816-45a7-a9f9-78170fdeff21,entry_CORE99_SC2_NON_LADDER,CH3,,[*]CCc1cnc2nc3ncc([*])cc3cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2nc3ncc([*])cc3cn12,entry_CORE99_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.213,177.656,-1692246.393,-7.989113482,-0.599105095,-1.459994029,-4.907868715,-5.676183152,25.11242611,38.41569557,18.18679313,18.73478962,-4.298219171,-1.572501119,5.461514218,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018,8467.229,8467.229,1,entry_CORE99_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.276918572,19.87532098,5e-13,2789.891159,2748.149271,2.32e-10,2.29e-10,4308853313.0,4374298749.0,0.000202939,6.76e-05,18.37090402,1.513961947,0.049704198,2,1.7618840059032548,7.644462902221455,3.6181971972577003,GAFF2_mod
5ba72c9b-524d-4ee6-9135-18a8af260d68,entry_CORE6_SC5_NON_LADDER,CH3,,[*]CCCCCC1CNCC([*])C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1CNCC([*])C1,entry_CORE6_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,153.269,180.616,-1178090.27,-8.492714915,2.876807761,0.429120719,0.711973061,0.884006245,18.88769015,22.95595066,17.48047237,16.22664743,-0.04732483,0.065376887,0.378957926,33,10,998/998/998/998/998/998/998/998/998/998,998,0,5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953/5087.946999999953,5087.947,5087.947,1,entry_CORE6_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.97085404,23.09540097,3.9e-12,4650.838791,4130.16378,3.49e-10,3.09e-10,2870396091.0,3231683148.0,0.000765786,0.000255262,38.31546907,1.613099131,0.049081939,5,1.5155057685063236,1.2134732268425978,2.909856865375942,GAFF2_mod
c5f4fc0d-3949-4b76-b4ea-92a06e0336f5,entry_CORE111_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE111_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,207.276,206.08,-1669210.483,-7.77664384,1.064038279,-0.392556379,-1.237720052,0.879431769,28.07170087,37.87495464,27.12504257,19.2151054,-5.509458629,-3.512234361,-3.274579557,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002,7077.454,7077.454,1,entry_CORE111_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.150874361,18.29277186,4.93e-13,3218.917124,3120.809301,2.72e-10,2.64e-10,3687226314.0,3802593565.0,0.000319638,0.000106546,15.52432626,1.229005282,0.034497386,3,1.7157429351875246,1.568263904495332,3.1727791016459026,GAFF2_mod
4ff5925d-58cb-428a-a18d-2b58de1e92fe,entry_CORE96_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2cn3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2cn3ncc([*])c3cc2c1,entry_CORE96_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.291,219.584,-1814494.575,-7.308289479,0.103007615,2.673329039,-0.056729057,-0.861330504,30.61413496,43.74123798,27.58780668,20.51336022,-6.537643894,-4.345632242,-1.728295882,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011/7143.382000000011,7143.382,7143.382,1,entry_CORE96_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.171523379,20.91965236,6.26e-13,3242.673542,3098.532383,2.33e-10,2.22e-10,4296137622.0,4496008206.0,0.000361729,0.000120576,29.09924021,1.256196353,0.026667586,4,1.7489972392100475,2.8092341614378937,3.315187695764368,GAFF2_mod
2b2ebd00-0bbc-4677-b05b-2b22bcfe130a,entry_CORE38_SC2_NON_LADDER,CH3,,[*]CCc1ccc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2ncc([*])cn12,entry_CORE38_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.177,142.056,-1204366.664,-7.580103991,0.882572537,-1.1978412,-3.168509279,0.519842083,18.1209662,24.61104753,18.69916225,11.05268881,-1.564871488,0.232999508,-1.281432056,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011/7527.274000000011,7527.274,7527.274,1,entry_CORE38_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.213311389,20.3238681,7.42e-13,3235.085191,3046.986159,2.58e-10,2.43e-10,3883004037.0,4121589921.0,0.000440787,0.000146929,36.99459447,1.166129772,0.034609497,2,1.6957283666643197,3.4270264636831036,3.0416244655100417,GAFF2_mod
dee89e55-01a9-4043-a6b3-ea92427f910c,entry_CORE145_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2c1Cc1cc([*])cnc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2c1Cc1cc([*])cnc1C2,entry_CORE145_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,255.392,-2076431.135,-8.32346959,1.262305247,-0.35928683,-2.157986171,-1.579068983,29.68364984,35.09310794,28.03439485,25.92344671,3.062600605,-3.580601447,2.836989337,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE145_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.122697793,20.5726815,1.23e-12,3628.30388,3309.766647,2.75e-10,2.5e-10,3643965259.0,3994648862.0,0.000571402,0.000190467,23.55664195,1.13029602,0.041225172,6,1.5779203707369773,2.6980456248016536,2.62012871638672,GAFF2_mod
6347bbb9-1b63-475e-9f59-9df685799052,entry_CORE120_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2cc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2cc3occ([*])c3n2c1,entry_CORE120_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,256.24,-2076333.427,-7.103201567,1.104818374,1.253929429,-1.131313559,-1.318764079,31.59390227,27.67377882,40.41086652,26.69706146,-4.635833125,-4.584563568,0.599754125,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE120_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.142385796,19.84778479,2.59e-12,3908.460055,3272.427449,4.95e-10,4.13e-10,2051799597.0,2439011969.0,0.00109094,0.000363647,25.34122544,1.109435269,0.054890441,7,1.6379556973417662,2.142743119870002,2.7923341354543516,GAFF2_mod
d0dad4bd-9f7b-4789-8310-a6db56150fcc,entry_CORE36_SC2_NON_LADDER,CH3,,[*]CCc1cnc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2ccc([*])nn12,entry_CORE36_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,145.165,138.296,-1246481.942,-8.312676516,0.426583009,1.093372578,1.177724654,-1.521591174,17.17183824,21.1611488,15.16313172,15.19123421,-1.685588253,-3.593445756,-3.150604854,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004,8014.145,8014.145,1,entry_CORE36_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.237943227,17.36517554,5.14e-13,2771.084021,2704.670507,2.01e-10,1.96e-10,4970162228.0,5092254352.0,0.000234856,7.83e-05,11.12034897,1.151083629,0.035434997,2,1.660530788894095,2.213083517573723,2.9084461298652453,GAFF2_mod
a1df5e45-5dc7-4147-89b6-b3954a275d0f,entry_CORE42_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2occ([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2occ([*])c12,entry_CORE42_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,176.215,175.52,-1518343.124,-8.271460258,2.441244667,-1.036002675,0.25399595,-1.402232883,19.24405857,20.24837189,19.91538109,17.56842271,1.818614005,1.385167633,-0.881413081,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7078.669999999997/7078.669999999997/7078.669999999997/7078.669999999997/7078.669999999997/7078.669999999997/7078.669999999997/7078.669999999997/7078.669999999997/7078.669999999997,7078.67,7078.67,1,entry_CORE42_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.182321445,17.43420371,3.18e-12,3400.150728,3130.819741,3.08e-10,2.84e-10,3243620480.0,3522546777.0,0.000571914,0.000190638,11.5771656,1.231995442,0.032063381,5,1.5649643087161744,1.7618378311836904,2.681108729555494,GAFF2_mod
5d5d6358-a096-42d1-b56e-6900dc24442d,entry_CORE119_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE119_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.264,205.664,-1766581.675,-7.585533811,1.765004883,-1.401388694,0.195468882,1.054467914,26.19194969,36.38911622,20.71082155,21.47591131,3.637837363,-2.301601747,2.399519641,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011,7213.046,7213.046,1,entry_CORE119_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210902918,23.7010145,9.5e-13,3235.350253,3037.285878,2.31e-10,2.16e-10,4341562777.0,4623379104.0,0.000428474,0.000142825,31.7069138,1.246804575,0.040619012,4,1.6818314960807916,1.7646532059180542,3.075361756209354,GAFF2_mod
d2ac0910-7a58-4f2f-9e12-08436c1a6e5e,entry_CORE54_SC4_NON_LADDER,CH3,,[*]CCCCC1CON2CCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CON2CCC([*])C12,entry_CORE54_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.252,180.224,-1372368.085,-8.414815251,2.84053966,1.641623859,0.79537389,1.126226471,18.75893596,21.65625851,18.14794297,16.47260639,0.053480863,-0.338877684,1.16506535,34,10,994/994/994/994/994/994/994/994/994/994,994,0,5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961,5716.638,5716.638,1,entry_CORE54_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.068114405,16.66450828,1.15e-12,4091.037373,3723.182374,3.64e-10,3.31e-10,2762081398.0,3031759465.0,0.000687928,0.000229309,15.93020259,1.385867955,0.054797044,4,1.516319515820487,2.1438130943048415,2.6850928290580756,GAFF2_mod
19dfc714-a392-4b9d-9934-5a7254e023c7,entry_CORE104_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2nc3ncc([*])nn3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2nc3ncc([*])nn3c2n1,entry_CORE104_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.309,240.592,-2147440.29,-8.667633752,-0.620783317,0.554666851,1.043225036,1.380843753,30.90036008,35.12312344,33.33569412,24.24226269,-8.385728063,2.262132786,2.509596057,29,10,994/994/994/994/994/994/994/994/994/994,994,0,7376.030999999991/7376.030999999991/7376.030999999991/7376.030999999991/7376.030999999991/7376.030999999991/7376.030999999991/7376.030999999991/7376.030999999991/7376.030999999991,7376.031,7376.031,1,entry_CORE104_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.200829821,20.41959581,8.96e-13,3523.852231,2981.27216,4.05e-10,3.43e-10,2471511132.0,2921110456.0,0.000936488,0.000312163,21.20579478,1.106596176,0.073795245,6,1.6607990182067367,1.8173341083946513,2.8648495548764608,GAFF2_mod
2726f900-f448-4cd7-a98a-845071c41156,entry_CORE37_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2ccc([*])cn12,entry_CORE37_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.297,213.56,-1575328.659,-7.233767892,1.383555943,0.786926825,0.457488834,-0.853206072,25.66068971,24.61845991,30.44815355,21.91545569,-1.290947805,-3.428530304,-0.040109269,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988/6208.276999999988,6208.277,6208.277,1,entry_CORE37_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.083650767,18.45158484,1.6e-12,3593.223643,3343.616549,2.61e-10,2.43e-10,3827309478.0,4113011644.0,0.000485233,0.000161744,12.84349654,1.045853042,0.075059953,6,1.621530717570661,1.2476018845917674,2.6752149100252227,GAFF2_mod
31a4453f-17a2-4179-9f7b-112ef3cca399,entry_CORE84_SC1_NON_LADDER,CH3,,[*]CC1COC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1COC2CCC([*])N12,entry_CORE84_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,125.171,129.768,-1062668.779,-9.052634869,2.834705922,-0.704311803,0.722858177,-0.760936109,13.20911414,14.80573992,12.46728541,12.3543171,0.607069194,0.42722175,-0.635699192,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6288.619999999966/6288.619999999966/6288.619999999966/6288.619999999966/6288.619999999966/6288.619999999966/6288.619999999966/6288.619999999966/6288.619999999966/6288.619999999966,6288.62,6288.62,1,entry_CORE84_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.124651938,16.56580026,7.09e-13,3473.006948,3409.238525,2.25e-10,2.21e-10,4441340664.0,4524280972.0,0.000231528,7.72e-05,14.09294036,1.205582895,0.036068846,1,1.51060984219675,1.2639631410294105,2.48752499034169,GAFF2_mod
506dc1df-b9db-4831-a3d5-c28b5ac545f2,entry_CORE47_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2ccc([*])n12,entry_CORE47_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,146.193,148.52,-1207502.82,-7.009756207,2.73248964,-1.406012328,-1.2738837,-1.845235476,17.62999879,20.24813957,14.02230277,18.61955402,2.262069641,0.138761686,1.375312406,47,10,995/995/995/995/995/995/995/995/995/995,995,0,6901.140999999991/6901.140999999991/6901.140999999991/6901.140999999991/6901.140999999991/6901.140999999991/6901.140999999991/6901.140999999991/6901.140999999991/6901.140999999991,6901.141,6901.141,1,entry_CORE47_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.212093412,16.32055926,5.41e-13,3241.790592,3170.736389,1.6e-10,1.57e-10,6250766256.0,6390648210.0,0.000214014,7.13e-05,10.14503601,1.390821986,0.026279387,3,1.658999358697111,2.646609965503534,3.1431008581574256,GAFF2_mod
b44ad55f-15b7-4052-83f9-f17e2d689aa8,entry_CORE4_SC2_NON_LADDER,CH3,,[*]CCc1cn(C)cc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cn(C)cc1[*],entry_CORE4_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,107.156,119.176,-861909.2419,-8.024230221,2.920149355,-1.947294764,0.731764028,0.002156598,13.50288423,16.99603581,13.22911269,10.28350419,-0.187889539,-0.025275227,0.681893455,58,10,994/994/994/994/994/994/994/994/994/994,994,0,6245.117999999983/6245.117999999983/6245.117999999983/6245.117999999983/6245.117999999983/6245.117999999983/6245.117999999983/6245.117999999983/6245.117999999983/6245.117999999983,6245.118,6245.118,1,entry_CORE4_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.101756228,17.85523516,4.5e-13,3618.939462,3458.43561,2.18e-10,2.08e-10,4591019631.0,4803967940.0,0.000356771,0.000118924,18.72977421,1.162622195,0.02234237,2,1.6176877499372355,2.0802500189860673,2.7795358512969957,GAFF2_mod
bc088261-b932-4c92-bb42-94f6b98b7eee,entry_CORE44_SC4_NON_LADDER,CH3,,[*]CCCCc1cn2cc([*])nc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cn2cc([*])nc2o1,entry_CORE44_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,162.192,158.008,-1405086.844,-8.525830959,2.239922319,-4.067769882,0.167604665,2.541501047,17.82304103,22.45180977,15.23002872,15.78728459,-2.911385174,-0.263593374,-2.044049412,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989,7328.71,7328.71,1,entry_CORE44_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.22565698,24.13814793,8.56e-13,3179.081675,2936.526846,2.62e-10,2.42e-10,3817568379.0,4132588929.0,0.000509761,0.00016992,29.39351663,1.755338841,0.042489315,4,1.5949109043907017,4.799382325730901,3.2990796339443658,GAFF2_mod
2f24152b-dd50-4a30-b457-8a29466863d7,entry_CORE16_SC2_NON_LADDER,CH3,,[*]CCc1con2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1con2ccc([*])c12,entry_CORE16_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,133.15,129.016,-1156245.127,-7.645176562,2.154217676,-1.59353715,-0.408019603,-0.49431797,15.28651393,18.31403233,16.20691883,11.33859063,0.290147626,1.986615807,1.621297704,58,10,994/994/994/994/994/994/994/994/994/994,994,0,7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014/7752.770000000014,7752.77,7752.77,1,entry_CORE16_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.257516272,17.67571277,1.61e-13,2848.992241,2775.991725,1.88e-10,1.83e-10,5317200512.0,5457067487.0,0.000239777,7.99e-05,18.45814404,1.065065932,0.024412124,2,1.6487399377427148,1.717611976066574,2.783409314307851,GAFF2_mod
95837394-eb77-4b42-9dee-b3b898eebbb1,entry_CORE162_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE162_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,208.432,-1714426.595,-7.298874211,2.003721017,-3.176856734,-1.235444997,-1.118371409,27.00726551,35.13122176,26.5619971,19.32857768,-4.11895001,3.647232454,0.970143122,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002,6969.31,6969.31,1,entry_CORE162_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.204398458,17.49413615,8.09e-13,3316.05276,3256.776399,1.93e-10,1.9e-10,5177315746.0,5271610852.0,0.000214223,7.14e-05,16.47618231,1.387497458,0.083001256,4,1.7087078834886686,3.587408208922163,3.3071800890963257,GAFF2_mod
cbbf1005-be8a-4ff5-b1ca-87cbe01d7acf,entry_CORE100_SC2_NON_LADDER,CH3,,[*]CCc1coc2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2cc3ncc([*])c3cc2c1,entry_CORE100_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.221,182.784,-1660033.496,-7.443646055,-0.899391394,-6.998478522,-1.604192584,-1.617966781,27.97216394,46.61700406,15.6154546,21.68403315,2.867683445,-1.589391961,3.08099689,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039,8034.131,8034.131,1,entry_CORE100_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.233422729,21.11266649,1.37e-12,3058.122732,2846.248534,3.44e-10,3.2e-10,2912852503.0,3128817402.0,0.000545515,0.000181838,21.56206601,1.221303281,0.047189726,2,1.8475166535635394,7.360023911229868,3.634621066194619,GAFF2_mod
d566d634-fb43-4526-8335-bf8ec57e9288,entry_CORE75_SC6_NON_LADDER,CH3,,[*]CCCCCCC1CCC2CCC([*])CN12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1CCC2CCC([*])CN12,entry_CORE75_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,207.361,237.048,-1588007.753,-8.098575139,2.770208858,1.081704356,0.330406751,0.067407053,24.83374087,25.35888339,23.37665792,25.76568129,0.822396401,-0.011396089,-0.349326161,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,5214.094999999952/5214.094999999952/5214.094999999952/5214.094999999952/5214.094999999952/5214.094999999952/5214.094999999952/5214.094999999952/5214.094999999952/5214.094999999952,5214.095,5214.095,1,entry_CORE75_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.969863073,19.23001186,4.42e-12,4167.882602,3839.60109,3.01e-10,2.78e-10,3317732609.0,3601347327.0,0.000565215,0.000188405,15.77661244,1.031899951,0.072275532,6,1.497755277180245,1.1330475037216645,2.2751708213212725,GAFF2_mod
f3f66a50-149b-4856-aea9-05a8f55996f3,entry_CORE48_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2[nH]cc([*])c12,entry_CORE48_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,104.112,98.072,-897675.5397,-7.413194069,2.572316118,0.273160775,-3.391199679,-0.138059196,12.12290701,16.2260982,12.36096223,7.781660595,0.32027208,-0.180297124,0.170772533,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,8671.366000000027/8671.366000000027/8671.366000000027/8671.366000000027/8671.366000000027/8671.366000000027/8671.366000000027/8671.366000000027/8671.366000000027/8671.366000000027,8671.366,8671.366,1,entry_CORE48_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.379418926,19.36243878,1.36e-13,2685.72247,2673.958811,1.43e-10,1.42e-10,7019433073.0,7050395512.0,8.75e-05,2.92e-05,18.55212088,1.615325023,0.066980583,0,1.7445608505281949,3.4049834674265997,3.6588175841956585,GAFF2_mod
321d701b-3e1b-42d7-a8b0-a87c5c3d9e81,entry_CORE10_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cccc([*])c1,entry_CORE10_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,174.287,200.544,-1333015.134,-9.020316934,1.897957349,0.109171578,0.130812473,-0.201803156,22.52513475,24.796784,21.07852902,21.70009123,2.054907274,1.315523399,-2.368149134,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973,5607.254,5607.254,1,entry_CORE10_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.958044022,22.9770595,1.11e-11,4193.536963,3766.930145,4.02e-10,3.61e-10,2487654433.0,2769324295.0,0.000740613,0.000246871,24.14262616,1.039541516,0.045785133,7,1.5370816610821514,0.2641114353960202,2.402161548835066,GAFF2_mod
68ddedf9-0bcd-4de0-816b-07fd5355552e,entry_CORE42_SC1_NON_LADDER,CH3,,[*]Cc1coc2occ([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2occ([*])c12,entry_CORE42_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,120.107,108.416,-1105250.373,-8.265427052,2.486085604,-0.923795552,1.529846722,0.301495032,12.23001353,15.59714998,12.93059814,8.162292463,0.936642895,-0.221876104,0.775918122,76,10,996/996/996/996/996/996/996/996/996/996,996,0,9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005/9158.20200000005,9158.202,9158.202,1,entry_CORE42_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.375456916,17.11823943,9.06e-13,2457.077336,2419.155556,2.31e-10,2.28e-10,4326757714.0,4394592219.0,0.000200468,6.68e-05,18.86551189,1.113452458,0.020842749,1,1.6244829316825544,1.8123819876145897,2.7523972533279464,GAFF2_mod
ed881e5f-ce71-434a-83da-69b5e2c080e3,entry_CORE137_SC2_NON_LADDER,CH3,,[*]CCc1ccc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2cc3ccc([*])cc3cc2c1,entry_CORE137_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,204.272,204.368,-1623873.174,-7.497638083,0.112861893,0.494663493,0.03874786,-0.011097362,30.44371423,48.16953988,19.26770001,23.89390279,0.644005531,-3.137065878,-5.370003153,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7179.590000000037/7179.590000000037/7179.590000000037/7179.590000000037/7179.590000000037/7179.590000000037/7179.590000000037/7179.590000000037/7179.590000000037/7179.590000000037,7179.59,7179.59,1,entry_CORE137_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.108270347,22.88959324,9.12e-13,3194.190769,3167.269762,2.7e-10,2.67e-10,3710574161.0,3742119183.0,0.000163526,5.45e-05,28.55415872,1.041462236,0.118172911,2,1.772775363668671,0.49630285049040335,3.1841947260305887,GAFF2_mod
829e53c8-5fd3-40fb-b89f-9c8a5df68157,entry_CORE9_SC2_NON_LADDER,CH3,,[*]CCC1CN(C)CC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1CN(C)CC1[*],entry_CORE9_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,111.188,130.952,-868242.3943,-8.518585123,2.908201668,0.126886206,0.402087549,-0.288397237,13.61158735,15.35071015,12.66648301,12.81756889,0.338605254,-0.136860615,0.74898908,47,10,995/995/995/995/995/995/995/995/995/995,995,0,5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956/5255.905999999956,5255.906,5255.906,1,entry_CORE9_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.004612607,16.13987523,2.12e-12,4101.29826,3819.666182,3.1e-10,2.88e-10,3231601922.0,3469779219.0,0.000539686,0.000179895,13.3352046,1.38319027,0.027670349,2,1.5327423991212183,0.5108301798476046,2.7324895320638682,GAFF2_mod
2108f96e-0daa-4a8c-9f47-8702ad10fab7,entry_CORE109_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2nn3ccc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2nn3ccc([*])nc3c2n1,entry_CORE109_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.321,244.856,-2105310.737,-8.088956556,0.16441886,2.097010553,-1.582005924,-0.437403089,31.28430495,33.19344989,24.47997987,36.1794851,-6.524784526,-7.769062266,0.071927539,28,10,988/988/988/988/988/988/988/988/988/988,988,0,7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945/7095.0579999999945,7095.058,7095.058,1,entry_CORE109_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.171828254,19.56515806,1.16e-12,3287.969273,3059.158041,2.6e-10,2.41e-10,3855746928.0,4143571267.0,0.000480998,0.000160333,21.55434887,1.167561513,0.045026852,6,1.6539686721646527,2.66299032390867,2.903173881502105,GAFF2_mod
afaa5fbc-f666-4e28-b62a-6a907db86df4,entry_CORE93_SC2_NON_LADDER,CH3,,[*]CCc1cnn2cc3ncc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnn2cc3ncc([*])cc3nc12,entry_CORE93_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.213,177.712,-1692207.563,-7.921867901,-0.631479216,-1.103957951,1.784224591,1.021159171,24.8645993,35.23454847,22.56169868,16.79755074,-2.847369003,-5.12257634,5.243305494,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018/8467.229000000018,8467.229,8467.229,1,entry_CORE93_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.277320107,19.29020322,3.74e-13,2755.031379,2709.471875,1.97e-10,1.94e-10,5079504992.0,5164936038.0,0.000195399,6.51e-05,17.94665432,1.229922656,0.061617976,2,1.7522118007369338,2.333440935876167,3.300168850641769,GAFF2_mod
149135a6-d078-4d2f-8cc4-156f9ddf7e7e,entry_CORE103_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2cn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2cn3ccc([*])cc3c2c1,entry_CORE103_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,207.276,206.96,-1669110.988,-6.829528272,1.044371004,-1.628958445,0.498220745,0.166297653,29.48610466,40.54188014,28.62432449,19.29210935,-6.81787535,-0.422076245,-4.785492375,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002/7077.45400000002,7077.454,7077.454,1,entry_CORE103_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.154027468,17.4339482,6.92e-13,3291.618363,3270.79605,2.31e-10,2.3e-10,4322927593.0,4350489175.0,0.000135704,4.52e-05,21.9169053,1.223331366,0.036576269,3,1.7664893029005417,1.7115444591591775,3.343815823262042,GAFF2_mod
88ef188f-8eb2-4a28-bf70-a410fda816e4,entry_CORE158_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE158_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.291,221.936,-1869854.296,-7.586608167,1.826305587,0.918569939,1.231651371,-0.66022519,27.93158465,35.5504727,25.66705121,22.57723004,6.494024197,1.243389724,-2.446416445,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007/7014.091000000007,7014.091,7014.091,1,entry_CORE158_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.184595853,23.27151992,7.14e-13,3507.012399,3254.633429,2.82e-10,2.61e-10,3557216059.0,3832587411.0,0.000529177,0.000176392,24.62389829,1.33487557,0.041883821,5,1.6629835339173147,1.672313706823926,3.1003898040801205,GAFF2_mod
47ff7bcd-7b3b-4317-bb9d-912be830a21a,entry_CORE22_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]n2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]n2ncc([*])c12,entry_CORE22_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,161.208,161.736,-1352807.324,-7.961668133,1.943079684,0.927882033,-2.538372367,1.4219586,18.68985775,20.17795712,16.71046253,19.1811536,-2.2596503,-0.902362817,-2.795728609,43,10,997/997/997/997/997/997/997/997/997/997,997,0,6962.013999999981/6962.013999999981/6962.013999999981/6962.013999999981/6962.013999999981/6962.013999999981/6962.013999999981/6962.013999999981/6962.013999999981/6962.013999999981,6962.014,6962.014,1,entry_CORE22_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.218124279,17.34247731,5.66e-13,3261.885257,3163.992326,1.68e-10,1.63e-10,5949337638.0,6133393804.0,0.000258432,8.61e-05,14.96995725,1.369683004,0.054429274,4,1.631002240380977,3.053893514978437,3.029851312127766,GAFF2_mod
561e9259-4574-4aeb-8786-aa93ce7c3686,entry_CORE75_SC4_NON_LADDER,CH3,,[*]CCCCC1CCC2CCC([*])CN12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1CCC2CCC([*])CN12,entry_CORE75_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,179.307,203.416,-1381465.397,-8.063290089,2.908327355,-0.32348977,0.33390883,-0.402549717,21.72869781,25.93839284,18.70227122,20.54542936,0.171867597,-0.333285164,1.054459405,29,10,994/994/994/994/994/994/994/994/994/994,994,0,5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957/5229.972999999957,5229.973,5229.973,1,entry_CORE75_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.994895933,17.64845242,2.41e-12,4315.657849,3944.479706,3.56e-10,3.25e-10,2813267197.0,3077423266.0,0.000660988,0.000220329,16.17422457,1.085893738,0.043447777,4,1.5202386675404256,0.6149691152435233,2.3970193442850887,GAFF2_mod
e7cae6fe-37e3-416e-be5b-99bd7244e365,entry_CORE29_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2ccc([*])cn12,entry_CORE29_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.231,175.744,-1410949.585,-7.898326265,1.109325597,0.7557129,-3.483050404,0.040929286,21.59702455,29.21552917,21.98493915,13.59060534,1.683187286,0.122288506,-0.068357714,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995/6919.309999999995,6919.31,6919.31,1,entry_CORE29_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155112973,18.68953487,6.06e-13,3287.98196,3214.279191,2.25e-10,2.2e-10,4440970002.0,4542808126.0,0.000252721,8.42e-05,17.47379874,1.185611113,0.052217747,4,1.6514386547945974,3.564325645964948,2.912860743549789,GAFF2_mod
43b0a22a-620e-4bd2-9968-b540011007ef,entry_CORE159_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE159_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.349,255.312,-2066414.391,-7.900268001,1.335189491,-0.780870812,-2.594792646,-1.498007279,30.36599901,25.98467563,35.97114398,29.14217742,3.8716808,-1.476543128,4.995197106,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989/6617.143999999989,6617.144,6617.144,1,entry_CORE159_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136347326,17.84107955,4.82e-13,3279.27255,3089.258931,2.39e-10,2.25e-10,4188485649.0,4445992190.0,0.00041445,0.00013815,20.34730735,1.194628173,0.0986486,7,1.603182988090149,3.0962451305906327,2.7648238663016587,GAFF2_mod
eaa870bf-0bd4-42a9-b237-dbf80d5fe015,entry_CORE46_SC0_NON_LADDER,CH3,,[*]c1coc2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2ccc([*])n12,entry_CORE46_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,105.096,95.6,-949807.7032,-7.82770012,2.381929184,1.803215207,1.388815818,-0.727803234,11.35985366,14.84817781,11.28312953,7.948253648,-0.584328704,-0.676529692,-1.380299903,90,10,998/998/998/998/998/998/998/998/998/998,998,0,9488.71000000005/9488.71000000005/9488.71000000005/9488.71000000005/9488.71000000005/9488.71000000005/9488.71000000005/9488.71000000005/9488.71000000005/9488.71000000005,9488.71,9488.71,1,entry_CORE46_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.250880339,19.1028751,1.24e-12,2704.923527,2541.90998,7.35e-10,6.91e-10,1364603062.0,1451664752.0,0.000706101,0.000235367,19.44344956,1.046953984,0.036301936,0,1.5977566992222099,2.389579880753921,2.5997804539094513,GAFF2_mod
83d76ea2-d64a-4ddc-b794-f5f46798ce37,entry_CORE93_SC3_NON_LADDER,CH3,,[*]CCCc1cnn2cc3ncc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnn2cc3ncc([*])cc3nc12,entry_CORE93_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.24,195.136,-1795482.3,-7.920232985,-0.636972869,1.251443764,1.907216248,-0.790754892,26.61421453,37.81868114,24.79090596,17.23305648,5.089816667,0.386016163,-3.898745327,38,10,996/996/996/996/996/996/996/996/996/996,996,0,8019.19000000001/8019.19000000001/8019.19000000001/8019.19000000001/8019.19000000001/8019.19000000001/8019.19000000001/8019.19000000001/8019.19000000001/8019.19000000001,8019.19,8019.19,1,entry_CORE93_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.250481809,19.97952219,5.33e-13,2855.006049,2755.286636,2.28e-10,2.2e-10,4388720820.0,4547556435.0,0.000307319,0.00010244,21.97878765,1.210632242,0.028305825,3,1.7304031022839579,2.414307066284572,3.2049271383939457,GAFF2_mod
6f90c08a-c431-465f-97ff-73c475e3fecf,entry_CORE48_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2[nH]cc([*])c12,entry_CORE48_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.166,131.528,-1104229.519,-7.379681798,2.604680934,-2.928161296,-1.439232951,-0.436435523,15.83154499,18.48294506,17.46362342,11.54806649,-1.062844397,-0.725603386,2.142648987,55,10,998/998/998/998/998/998/998/998/998/998,998,0,7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001/7299.200000000001,7299.2,7299.2,1,entry_CORE48_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.293200424,17.88008597,3.68e-13,3213.427771,3154.305654,1.35e-10,1.32e-10,7427162370.0,7566286217.0,0.000185153,6.17e-05,22.7474412,1.486487301,0.044179988,2,1.7100172821457198,3.2918074105835613,3.410646406237034,GAFF2_mod
125863ec-3356-4073-818a-819b957efd48,entry_CORE156_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE156_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,175.8,-1507875.854,-7.278722102,1.59156591,1.738923395,0.452257322,-0.989925903,23.6441297,34.56371169,14.53272603,21.83595139,2.00804697,0.98094691,1.693791696,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002/7501.33600000002,7501.336,7501.336,1,entry_CORE156_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.223736644,20.45268737,1.06e-13,2846.549545,2812.287056,1.92e-10,1.9e-10,5202581036.0,5265890975.0,0.000163595,5.45e-05,29.39009809,1.233602156,0.092471896,2,1.7333384771113316,2.0514250053100413,3.23806443223463,GAFF2_mod
099e1f56-ee0a-44f1-9bf9-065a28971106,entry_CORE153_SC0_NON_LADDER,CH3,,[*]c1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE153_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,165.195,156.76,-1359383.465,-7.905915666,1.058713084,-0.080302776,-1.598850599,0.179246132,22.29460534,33.19825157,21.9682054,11.71735906,-0.539444682,0.172411605,-1.169121128,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062/8289.820000000062,8289.82,8289.82,1,entry_CORE153_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.20063117,20.79021337,1.23e-13,2741.594852,2714.380923,2.67e-10,2.64e-10,3752309412.0,3789979774.0,0.000170207,5.67e-05,23.36342687,1.309382694,0.117638851,0,1.7532681867002464,1.610869625262369,3.38333202849517,GAFF2_mod
c13380f3-2c03-4aaf-9944-710e26163f62,entry_CORE119_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE119_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.237,188.824,-1663309.268,-7.589427847,1.825364719,1.100486906,-0.210436388,1.223720783,24.32572774,33.86369427,16.38845623,22.72503272,-4.086887838,3.082683815,0.175705567,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021/7525.076000000021,7525.076,7525.076,1,entry_CORE119_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.237298803,22.41509029,8.65e-13,3111.286903,3018.043417,1.87e-10,1.81e-10,5354238658.0,5518934879.0,0.000267618,8.92e-05,22.17953818,1.360486545,0.04593577,3,1.6963379640594125,1.6591707140671428,3.238049033309233,GAFF2_mod
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a35ece0a-fc86-4620-9f8e-9dcffa82e133,entry_CORE14_SC1_NON_LADDER,CH3,,[*]Cc1coc2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2ccc([*])cc12,entry_CORE14_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.146,125.92,-1111169.383,-8.376580861,1.440665668,0.90246101,0.64799367,0.111684418,15.65282773,20.13047982,17.32024389,9.507759473,-1.340042349,0.543746382,0.600055813,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8099.122000000049/8099.122000000049/8099.122000000049/8099.122000000049/8099.122000000049/8099.122000000049/8099.122000000049/8099.122000000049/8099.122000000049/8099.122000000049,8099.122,8099.122,1,entry_CORE14_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.207255773,19.43530837,1.31e-12,2831.240111,2761.757214,2.69e-10,2.63e-10,3714806866.0,3808143825.0,0.000273922,9.13e-05,17.66849411,1.096188019,0.01578127,1,1.6534429664173746,1.1166042630020214,2.8300616621950874,GAFF2_mod
f5ab6dcc-368a-4a51-80c4-12c670dc5ea0,entry_CORE110_SC1_NON_LADDER,CH3,,[*]Cc1cnc2cc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2cc3ccc([*])cn3c2c1,entry_CORE110_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,169.184,-1504715.216,-7.370706206,0.475083108,-1.192455465,3.477571804,-0.010836567,24.37672224,37.04121938,23.56754582,12.52140151,-1.919613028,0.797200919,0.022749844,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004,8139.52,8139.52,1,entry_CORE110_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.212111114,19.04005847,1.47e-12,2847.516525,2763.215504,2.62e-10,2.54e-10,3826694523.0,3942399234.0,0.000296876,9.9e-05,18.09794149,1.22162704,0.025074327,1,1.7652036228241812,3.676353236451651,3.3375708700316142,GAFF2_mod
307c9755-e451-4dba-9a53-443c21a3449f,entry_CORE70_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1CNC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1CNC2CCC([*])CC12,entry_CORE70_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.388,253.432,-1691292.392,-8.650248017,2.733654846,1.153699605,-0.519907591,0.719546736,26.56168824,29.88303934,23.15728146,26.64474392,-0.491743166,0.858361733,1.098999848,23,10,997/997/997/997/997/997/997/997/997/997,997,0,5121.993999999955/5121.993999999955/5121.993999999955/5121.993999999955/5121.993999999955/5121.993999999955/5121.993999999955/5121.993999999955/5121.993999999955/5121.993999999955,5121.994,5121.994,1,entry_CORE70_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.971418013,17.37409928,3.89e-12,4641.578738,4124.275693,3.92e-10,3.48e-10,2554213235.0,2874303077.0,0.00080942,0.000269807,17.0753539,1.203194819,0.05570733,7,1.4997638168608725,1.4557040176645912,2.4524863253650926,GAFF2_mod
49c3e26a-be9f-4722-a05b-82eaa5430cac,entry_CORE22_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]n2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]n2ncc([*])c12,entry_CORE22_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,147.181,144.856,-1249536.966,-7.987802617,1.984174315,2.832096806,0.86833627,1.026585586,16.85440299,17.99719945,17.9660331,14.59997641,-0.393075653,3.063691053,1.495917449,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7389.119999999987/7389.119999999987/7389.119999999987/7389.119999999987/7389.119999999987/7389.119999999987/7389.119999999987/7389.119999999987/7389.119999999987/7389.119999999987,7389.12,7389.12,1,entry_CORE22_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.260244291,17.57960079,8.55e-13,3135.390507,3007.237357,1.88e-10,1.81e-10,5345383976.0,5567999387.0,0.000316637,0.000105546,17.85464801,1.415188087,0.042011741,3,1.6484295267853677,3.135069084045179,3.132507991777831,GAFF2_mod
da65757a-b304-4d8c-93df-c962f0751b6b,entry_CORE9_SC3_NON_LADDER,CH3,,[*]CCCC1CN(C)CC1[*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1CN(C)CC1[*],entry_CORE9_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,125.215,147.728,-971514.9278,-8.519377135,2.920673699,0.241141646,-0.235820518,0.322153974,15.44291935,17.85830677,14.31130938,14.15914191,0.447848688,0.005264831,0.716810601,41,10,992/992/992/992/992/992/992/992/992/992,992,0,5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955,5163.885,5163.885,1,entry_CORE9_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.990345558,18.19087474,2.69e-12,4417.675166,3837.999141,3.75e-10,3.25e-10,2671184228.0,3074174423.0,0.000845653,0.000281884,19.83423015,1.338588835,0.02407334,3,1.5283718630813456,0.4664159014327989,2.6745093868587433,GAFF2_mod
f0896769-f088-4b63-bf81-3ed28d63971a,entry_CORE70_SC2_NON_LADDER,CH3,,[*]CCC1CNC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1CNC2CCC([*])CC12,entry_CORE70_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,151.253,170.216,-1174933.223,-8.826218514,2.788422683,0.241382987,0.371642476,1.18787687,17.8602143,19.7544492,16.83235456,16.99383915,-0.847027211,0.500764044,1.326382218,35,10,988/988/988/988/988/988/988/988/988/988,988,0,5323.92499999996/5323.92499999996/5323.92499999996/5323.92499999996/5323.92499999996/5323.92499999996/5323.92499999996/5323.92499999996/5323.92499999996/5323.92499999996,5323.925,5323.925,1,entry_CORE70_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.025832273,18.13418758,8.84e-13,3961.835326,3821.103769,2.32e-10,2.24e-10,4313165287.0,4472022848.0,0.000333779,0.00011126,20.57749636,1.236330019,0.043131005,2,1.5231666231541405,1.2678467315340012,2.5563665808907876,GAFF2_mod
9be12521-0059-4b39-b589-31d7c6b78257,entry_CORE100_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2cc3ncc([*])c3cc2c1,entry_CORE100_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.356,266.64,-2176399.267,-7.406959444,-0.875867204,6.331660679,-3.987471605,-0.65306398,36.52184857,42.67053888,43.66041205,23.23459477,-11.61253343,-1.632206239,-4.121380148,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975,6663.97,6663.97,1,entry_CORE100_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.130495788,21.1140514,1.42e-12,3436.320527,3289.214902,2.63e-10,2.51e-10,3809483836.0,3979797495.0,0.000381186,0.000127062,13.03282106,1.276269468,0.025983285,7,1.7141229610128175,7.511081767405375,3.2144869934713487,GAFF2_mod
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559bf71a-e3f4-4c6f-a453-0c2fc23675eb,entry_CORE103_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2cn3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2cn3ccc([*])cc3c2c1,entry_CORE103_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,263.384,274.056,-2082200.064,-6.8406823,1.02796748,1.323513371,1.223449331,0.211528726,36.29537948,39.55462293,40.21142229,29.12009323,8.980867855,2.861048578,-6.362361937,24,10,992/992/992/992/992/992/992/992/992/992,992,0,6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994/6351.285999999994,6351.286,6351.286,1,entry_CORE103_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.093192219,19.42396245,9.77e-13,3477.87875,3307.633798,2.63e-10,2.5e-10,3799646620.0,3994795100.0,0.000403104,0.000134368,23.6948422,1.158566326,0.037794803,7,1.6848762595469788,1.8147342259028771,2.9973743359850182,GAFF2_mod
5d79011b-ee8d-46d8-9394-a15bc3403246,entry_CORE14_SC3_NON_LADDER,CH3,,[*]CCCc1coc2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1coc2ccc([*])cc12,entry_CORE14_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.2,159.8,-1317714.304,-8.345807715,1.407774212,0.915383545,0.309811669,0.430115663,19.13014971,22.00657213,20.91548988,14.46838713,-1.66213438,3.549241926,-0.116612949,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.070000000015/7149.070000000015/7149.070000000015/7149.070000000015/7149.070000000015/7149.070000000015/7149.070000000015/7149.070000000015/7149.070000000015/7149.070000000015,7149.07,7149.07,1,entry_CORE14_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.161012301,17.88605559,7.36e-13,3119.090044,2959.281742,2.44e-10,2.32e-10,4093953322.0,4314965402.0,0.000388609,0.000129536,18.74479332,1.060459127,0.036405732,3,1.62636009057842,1.0577853223897853,2.7055062712262457,GAFF2_mod
b3b0f0f7-e921-498c-8049-f9da949a7d07,entry_CORE128_SC0_NON_LADDER,CH3,,[*]c1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE128_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.172,142.584,-1301220.403,-7.341755781,1.452339311,-0.293793047,-2.545436059,0.432243194,20.00546923,29.32694764,19.58166871,11.10779133,1.384352402,0.460406295,-1.473607322,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048,8509.53,8509.53,1,entry_CORE128_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.276252885,18.93499787,2.37e-13,2832.451993,2792.08794,2.17e-10,2.14e-10,4605048052.0,4671674800.0,0.000192851,6.43e-05,18.29647448,1.416116965,0.03240007,0,1.7755144861158862,2.5985367543450906,3.56856865540736,GAFF2_mod
5f80bd2a-ab77-448b-91a6-e8987e93de80,entry_CORE102_SC1_NON_LADDER,CH3,,[*]Cc1cnc2nc3[nH]cc([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2nc3[nH]cc([*])c3nc2c1,entry_CORE102_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.186,160.52,-1589034.935,-8.606671798,-0.169434707,-1.598729131,0.82690729,-0.590942057,23.05787055,37.23801214,17.79412582,14.14147369,-1.341920095,2.060391869,-3.980422359,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9139.370000000028/9139.370000000028/9139.370000000028/9139.370000000028/9139.370000000028/9139.370000000028/9139.370000000028/9139.370000000028/9139.370000000028/9139.370000000028,9139.37,9139.37,1,entry_CORE102_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.282444008,19.84036868,2.34e-13,2592.124273,2556.17607,3.3e-10,3.26e-10,3030356459.0,3072968251.0,0.000224889,7.5e-05,24.52524953,1.248747578,0.048651974,1,1.7549524388340816,1.8944453054375971,3.328605640569691,GAFF2_mod
3be5ef9e-a2e7-4613-985d-da170694bf14,entry_CORE93_SC1_NON_LADDER,CH3,,[*]Cc1cnn2cc3ncc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnn2cc3ncc([*])cc3nc12,entry_CORE93_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.186,160.88,-1588933.739,-7.903670798,-0.609754974,-1.231712683,1.863037744,0.214344746,23.04235116,35.10325347,22.40048932,11.62331068,-3.964504538,-0.454059452,1.252834337,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9139.37000000003/9139.37000000003/9139.37000000003/9139.37000000003/9139.37000000003/9139.37000000003/9139.37000000003/9139.37000000003/9139.37000000003/9139.37000000003,9139.37,9139.37,1,entry_CORE93_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.297830154,19.92733775,6.66e-13,2681.531103,2601.696094,2.19e-10,2.13e-10,4564482241.0,4704419898.0,0.000274987,9.17e-05,29.06028557,1.26007632,0.044646304,1,1.7663598666244824,2.2436509174043704,3.380103498421659,GAFF2_mod
92806a6b-3374-48d0-b782-fcccb9a9a0d1,entry_CORE145_SC0_NON_LADDER,CH3,,[*]c1coc2c1Cc1cc([*])cnc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2c1Cc1cc([*])cnc1C2,entry_CORE145_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.183,155.136,-1456782.77,-8.441755394,1.251530058,-0.177303412,-2.498795417,-0.368960514,19.17157632,25.74304953,19.98033257,11.79134687,-0.758634172,0.511046251,1.173272024,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048/8489.220000000048,8489.22,8489.22,1,entry_CORE145_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.147473486,18.92350612,1.08e-12,2739.871852,2738.556746,7.25e-10,7.25e-10,1380832012.0,1381485255.0,-5.92e-05,-1.97e-05,19.87445983,1.086067211,0.022289762,0,1.5698194229035791,2.532103255560126,2.5504002315253262,GAFF2_mod
825554e6-912a-46bf-8730-dba8e5aba274,entry_CORE116_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE116_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.361,259.448,-2024249.357,-7.360782688,1.435700678,-0.78617449,-1.542392289,0.328862306,31.57866476,31.26758399,35.39824988,28.07016041,7.849132435,3.944935282,1.974654026,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999,6339.095,6339.095,1,entry_CORE116_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.115877445,20.70183954,1.24e-12,3612.251432,3374.801708,2.74e-10,2.56e-10,3644887718.0,3901251536.0,0.000492349,0.000164116,24.98936951,1.260973977,0.030917998,7,1.6221221761503712,1.7621562695178474,2.892254331358816,GAFF2_mod
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5e8d1fa3-4886-46b0-90cb-1cea7a98d60e,entry_CORE151_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2oc3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2oc3ncc([*])nc3c2n1,entry_CORE151_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,267.332,257.776,-2260825.973,-9.102463829,-0.218337512,-1.040798842,-0.310240199,0.753303897,31.22309761,30.70371987,36.19917384,26.76639913,6.820179637,-4.868211629,-2.099817283,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995/7248.033999999995,7248.034,7248.034,1,entry_CORE151_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.153098098,19.50456665,8.76e-13,3247.910898,3088.118694,2.68e-10,2.55e-10,3727858710.0,3920743602.0,0.000405725,0.000135242,18.73293214,1.104724331,0.044135404,7,1.594860230658771,1.3217329427004108,2.648303486336948,GAFF2_mod
abcc3d8e-028f-4def-85be-9da39992861c,entry_CORE70_SC6_NON_LADDER,CH3,,[*]CCCCCCC1CNC2CCC([*])CC12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1CNC2CCC([*])CC12,entry_CORE70_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,207.361,236.96,-1588023.125,-8.811623252,2.756717154,0.793970879,0.063762694,-1.007034534,25.20361156,29.46649009,22.17401618,23.9703284,0.234225555,-0.313119042,1.710608812,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,5214.094999999953/5214.094999999953/5214.094999999953/5214.094999999953/5214.094999999953/5214.094999999953/5214.094999999953/5214.094999999953/5214.094999999953/5214.094999999953,5214.095,5214.095,1,entry_CORE70_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.979757856,19.33627684,1.53e-12,4515.447772,4084.359016,3.3e-10,2.98e-10,3034857912.0,3355039648.0,0.00068033,0.000226777,20.53563159,1.26090984,0.056583927,6,1.5126597052158892,1.2839680644450497,2.549049223783821,GAFF2_mod
c70e2689-66ea-4b23-93fa-8cae5f8df82a,entry_CORE29_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2ccc([*])cn12,entry_CORE29_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.258,192.608,-1514222.622,-7.891669597,1.110797368,1.778743531,0.791220443,-2.880635029,23.00138937,23.4348788,24.88325754,20.68603177,-3.618473895,-1.990324156,-2.980704381,35,10,988/988/988/988/988/988/988/988/988/988,988,0,6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988/6549.099999999988,6549.1,6549.1,1,entry_CORE29_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.13207928,21.6852265,6.65e-13,3334.330212,3162.791093,2.23e-10,2.11e-10,4486924339.0,4730122191.0,0.000379863,0.000126621,26.88360006,1.236214604,0.064315609,5,1.6230667401588845,3.4767824937429284,2.870560247009988,GAFF2_mod
b057c50c-b63b-4716-b6bb-c37125a85b4e,entry_CORE88_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2cc3ccc([*])cc3cc2c1,entry_CORE88_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,219.287,217.392,-1769278.918,-7.783567091,-0.113404635,0.681425125,-1.866791265,0.598291934,31.35991941,48.4913534,26.36882896,19.21957589,-0.807599123,-5.183055205,-3.08497766,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7266.541000000028/7266.541000000028/7266.541000000028/7266.541000000028/7266.541000000028/7266.541000000028/7266.541000000028/7266.541000000028/7266.541000000028/7266.541000000028,7266.541,7266.541,1,entry_CORE88_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.12727027,20.34206605,1.54e-12,3119.825372,3068.400546,2.53e-10,2.49e-10,3953265184.0,4019581865.0,0.000220562,7.35e-05,23.22473751,1.087906765,0.039198032,3,1.748172842448696,2.0753802221161854,3.144015052075153,GAFF2_mod
c0a3c972-ffc3-4c00-b2c5-f84d0093d183,entry_CORE44_SC1_NON_LADDER,CH3,,[*]Cc1cn2cc([*])nc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cn2cc([*])nc2o1,entry_CORE44_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,120.111,107.536,-1095270.893,-8.553118375,2.263116671,2.569751964,2.065880193,-3.27707545,12.46136291,17.13977481,9.239986043,11.00432787,-0.009328019,-0.121837769,-1.894438635,76,10,996/996/996/996/996/996/996/996/996/996,996,0,9158.506000000014/9158.506000000014/9158.506000000014/9158.506000000014/9158.506000000014/9158.506000000014/9158.506000000014/9158.506000000014/9158.506000000014/9158.506000000014,9158.506,9158.506,1,entry_CORE44_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.374456558,19.84578483,2.28e-13,2532.272535,2489.954015,1.74e-10,1.71e-10,5752070137.0,5849668995.0,0.000183508,6.12e-05,15.69074633,1.638567827,0.030995108,1,1.6387134167252337,4.648732045763046,3.3239494891552894,GAFF2_mod
2607bf28-dd92-407e-8994-e910ba47ea5d,entry_CORE91_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]c2cc3ccc([*])nc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]c2cc3ccc([*])nc3nc12,entry_CORE91_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.225,181.376,-1650165.215,-8.04724364,0.138215159,-1.298040528,-4.799650599,-2.538126393,25.22114304,34.12822789,24.60180458,16.93339667,-5.233500934,-1.955504454,5.897869072,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024,8034.295,8034.295,1,entry_CORE91_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.246749204,21.26501848,7.55e-13,2874.740539,2798.449514,2.11e-10,2.05e-10,4738463343.0,4867399539.0,0.000257933,8.6e-05,25.94058535,1.455946674,0.024272948,2,1.747302503565738,5.582440386753339,3.5090127129670954,GAFF2_mod
437740e2-2dcd-4f52-9209-ddec2ee06b43,entry_CORE29_SC1_NON_LADDER,CH3,,[*]Cc1cnc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2ccc([*])cn12,entry_CORE29_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.15,125.256,-1101133.009,-7.930469622,1.098942347,-0.37692653,3.51194072,0.315675158,15.99086731,20.91227472,17.58970905,9.470618162,1.657434257,-0.685031348,0.559071721,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024,8099.37,8099.37,1,entry_CORE29_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.241215881,17.32858616,5.47e-13,2888.816606,2876.679756,2.48e-10,2.47e-10,4036715576.0,4053766611.0,0.000111189,3.71e-05,15.99205549,1.181688521,0.024969397,1,1.6957646460644678,3.546188381232769,3.0573062558421498,GAFF2_mod
1654da6d-561d-4e7d-8bfa-20d54ebd529a,entry_CORE38_SC0_NON_LADDER,CH3,,[*]c1ccc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2ncc([*])cn12,entry_CORE38_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,116.123,108.712,-997806.7366,-7.830037338,0.813288267,0.854634702,2.65831806,1.445887408,14.31536287,20.13670793,13.1984996,9.610881087,-0.898885549,1.929997652,2.249065428,76,10,996/996/996/996/996/996/996/996/996/996,996,0,8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042,8855.418,8855.418,1,entry_CORE38_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.238822741,22.37765462,3.67e-13,2570.458793,2563.599678,3.68e-10,3.67e-10,2720944620.0,2728261621.0,0.000101612,3.39e-05,31.45385602,1.06721314,0.026803543,0,1.6970454192521427,3.1444627169991617,2.947176295004681,GAFF2_mod
15ab682f-d43e-4276-88b0-548bd15bac96,entry_CORE121_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2nc3occ([*])c3n2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2nc3occ([*])c3n2c1,entry_CORE121_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,212.252,201.776,-1808677.307,-7.634730353,0.849942076,-3.255448702,-2.700170841,1.381257204,25.97956797,32.27190247,24.43091104,21.23589041,-2.504342221,-7.485216658,2.932153871,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007/7458.890000000007,7458.89,7458.89,1,entry_CORE121_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.232029091,18.20591896,5.63e-13,3003.60229,2916.950964,2.21e-10,2.15e-10,4520709129.0,4654975155.0,0.000280548,9.35e-05,17.77670816,1.220711298,0.061153592,4,1.6857740424067746,4.4493527940074635,3.0625454200524778,GAFF2_mod
ea58a417-6570-4760-8e85-98622811ac1c,entry_CORE80_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1COC2OCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1COC2OCC([*])C12,entry_CORE80_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.317,226.616,-1734427.18,-9.316984412,2.493867925,-3.311786381,-1.172795454,-0.514926118,23.0951176,24.74094184,20.59382981,23.95058116,1.044675732,-0.619717113,0.991535343,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,5708.628999999958/5708.628999999958/5708.628999999958/5708.628999999958/5708.628999999958/5708.628999999958/5708.628999999958/5708.628999999958/5708.628999999958/5708.628999999958,5708.629,5708.629,1,entry_CORE80_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.042740626,17.92097524,2.26e-12,4199.492322,3820.68827,3.2e-10,2.91e-10,3129401356.0,3439549936.0,0.000648429,0.000216143,17.00048978,1.5005845,0.052227959,7,1.4894552105910035,3.5508487882897373,2.7190613243566903,GAFF2_mod
9971da31-93d7-4c46-b025-18e66acb4755,entry_CORE2_SC1_NON_LADDER,CH3,,[*]Cc1cncc([*])n1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cncc([*])n1,entry_CORE2_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,92.101,91.784,-797627.193,-9.557719739,0.781448509,-0.494860819,0.095653406,-0.236775333,10.51975761,13.70356464,7.274344493,10.58136371,-0.040294956,0.061723072,-1.451406592,90,10,998/998/998/998/998/998/998/998/998/998,998,0,8319.160000000007/8319.160000000007/8319.160000000007/8319.160000000007/8319.160000000007/8319.160000000007/8319.160000000007/8319.160000000007/8319.160000000007/8319.160000000007,8319.16,8319.16,1,entry_CORE2_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.196920394,20.43343608,5.86e-13,2798.455041,2657.134103,2.54e-10,2.42e-10,3933536665.0,4142350617.0,0.000378502,0.000126167,20.46571024,1.098721838,0.029552191,1,1.6059864468128462,0.5568656593632009,2.6779143053465506,GAFF2_mod
b7b71b60-6871-4367-b615-bf43a81ddaea,entry_CORE126_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2nc3[nH]cc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2nc3[nH]cc([*])n3c2c1,entry_CORE126_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,226.283,217.504,-1901986.022,-7.871766644,1.340337862,-2.930612831,3.126776106,-4.182950566,27.20616679,35.28177519,21.71296751,24.62375768,-5.305025314,-2.069725584,-1.143511228,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7271.125999999993/7271.125999999993/7271.125999999993/7271.125999999993/7271.125999999993/7271.125999999993/7271.125999999993/7271.125999999993/7271.125999999993/7271.125999999993,7271.126,7271.126,1,entry_CORE126_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210838443,18.74249942,6.73e-13,3333.027549,3150.138992,2e-10,1.89e-10,5004759742.0,5294921787.0,0.000383852,0.000127951,18.81870053,1.385193573,0.039983702,5,1.6556201513125035,5.988513656983182,3.126271658432037,GAFF2_mod
defa7f79-b41f-45cd-82ba-5c7ef551c27a,entry_CORE167_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE167_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,185.23,177.792,-1553092.604,-6.976115928,2.519613347,3.055542993,2.315946728,-1.339746749,21.80285612,24.43977391,24.64261113,16.32618331,-2.803436505,-2.887227856,-1.191434422,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27/7439.27,7439.27,7439.27,1,entry_CORE167_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.32149443,16.38872236,5.71e-13,3400.236066,3378.432723,1.68e-10,1.67e-10,5948519781.0,5986736366.0,-0.000126515,-4.22e-05,13.29341462,1.711367602,0.038897432,3,1.7138543369080594,4.061388134672845,3.648664290138564,GAFF2_mod
999b78c1-b10c-46d2-87e5-a68d4ccc1114,entry_CORE27_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cnc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cnc2ccc([*])cc2c1,entry_CORE27_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.335,240.496,-1778767.008,-8.645036603,0.539069884,1.365210156,0.717043922,-1.475704377,29.50420881,32.80376613,31.50905374,24.19980656,-5.345059583,-2.898787582,-0.090781504,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,6339.449999999992/6339.449999999992/6339.449999999992/6339.449999999992/6339.449999999992/6339.449999999992/6339.449999999992/6339.449999999992/6339.449999999992/6339.449999999992,6339.45,6339.45,1,entry_CORE27_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.050784657,20.92763373,1.79e-12,3653.399548,3366.293143,3.63e-10,3.35e-10,2755643521.0,2990313347.0,0.000603411,0.000201137,26.84530295,1.164359645,0.040930311,7,1.610784069856784,2.1343978458618356,2.7589849647043847,GAFF2_mod
72eb9105-84b8-4396-9c95-653b52851aed,entry_CORE25_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2ncc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2ncc([*])cc2c1,entry_CORE25_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.269,203.08,-1614345.756,-9.17808701,0.201977347,-2.089649545,1.376422484,-3.451237203,25.07645267,29.60945219,24.84832729,20.77157853,6.238022582,2.294360328,-1.59211281,34,10,994/994/994/994/994/994/994/994/994/994,994,0,6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998/6771.215999999998,6771.216,6771.216,1,entry_CORE25_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.108235247,21.59066459,6.61e-13,3278.888812,3183.982045,2.21e-10,2.14e-10,4527466905.0,4662393325.0,0.000277652,9.26e-05,26.80770492,1.307537689,0.067335195,5,1.6250897395863384,4.26288778960351,2.9484543507087935,GAFF2_mod
028d1ad8-8cd7-483a-bad5-12b53658eab0,entry_CORE124_SC2_NON_LADDER,CH3,,[*]CCc1ccc2[nH]c3[nH]cc([*])c3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2[nH]c3[nH]cc([*])c3c2n1,entry_CORE124_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.214,171.072,-1550016.313,-7.61057689,1.568070931,3.530847526,-3.215952279,-1.205280609,22.77243181,31.91320206,21.88175459,14.52233878,2.401509737,-1.061186319,2.771931727,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015/7908.272000000015,7908.272,7908.272,1,entry_CORE124_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.305456724,17.75092737,5.86e-13,2916.633607,2885.663296,1.71e-10,1.7e-10,5832847395.0,5894925440.0,0.000149275,4.98e-05,15.01461145,1.681435211,0.028346035,2,1.754653612723962,4.925640532874586,3.7602445116452516,GAFF2_mod
4910eea6-85ee-424c-9127-c12feaaceee2,entry_CORE64_SC3_NON_LADDER,CH3,,[*]CCCC1CCC2CCC([*])CC2C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1CCC2CCC([*])CC2C1,entry_CORE64_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,178.319,206.904,-1339409.421,-10.06660633,2.920032089,-0.071052766,0.055091863,0.053392176,22.20728342,26.42585332,18.57848221,21.61751471,0.584961828,-0.586889548,-0.409206695,28,10,988/988/988/988/988/988/988/988/988/988,988,0,5023.001999999956/5023.001999999956/5023.001999999956/5023.001999999956/5023.001999999956/5023.001999999956/5023.001999999956/5023.001999999956/5023.001999999956/5023.001999999956,5023.002,5023.002,1,entry_CORE64_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.951915544,22.30432127,9e-13,4447.741907,4138.232324,2.97e-10,2.77e-10,3362930075.0,3614486621.0,0.000539944,0.000179981,26.31058617,1.011200235,0.051433122,3,1.509924484818405,0.1045673628962522,2.291072184854126,GAFF2_mod
4466b390-1383-4756-a346-91feb2dc4e76,entry_CORE108_SC1_NON_LADDER,CH3,,[*]Cc1ccc2cn3ccc([*])nc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2cn3ccc([*])nc3c2c1,entry_CORE108_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,169.064,-1504690.951,-7.025378676,0.642562172,-2.249906407,1.818483548,-0.45758913,25.09344552,38.62602814,23.74632275,12.90798568,2.298910676,1.047618278,-1.902843558,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004,8139.52,8139.52,1,entry_CORE108_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.219256058,18.77777846,9.75e-13,3137.656619,3136.352599,2.79e-10,2.79e-10,3581598554.0,3583080643.0,-3.45e-05,-1.15e-05,16.43750116,1.352549074,0.064874812,1,1.802003249951484,2.928881879916033,3.5997647868357108,GAFF2_mod
b84acccb-9e89-45bf-becf-21bbe828df83,entry_CORE163_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c(c1)oc1c([*])ccn12,entry_CORE163_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,172.28,-1560023.284,-7.901176832,1.356558345,-1.686842271,-0.90139225,1.200466249,22.62303228,33.11491738,16.49248144,18.261698,0.97579963,-1.612166526,-3.720582411,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032,7908.1,7908.1,1,entry_CORE163_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.23219883,23.80940859,8.7e-13,2923.081412,2791.462563,2.16e-10,2.06e-10,4639867774.0,4858584685.0,0.000341101,0.0001137,42.6875405,1.081892665,0.083558062,2,1.6937141712922095,2.2581107259345434,2.9505603590360563,GAFF2_mod
ddc5ea5a-4ce9-4b0e-9751-2a3d9d6e4005,entry_CORE164_SC0_NON_LADDER,CH3,,[*]c1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE164_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.172,142.24,-1301220.404,-7.342008413,1.452623746,-0.854629049,2.415220663,0.435211559,20.00542846,29.434748,19.48354926,11.09798812,0.94834871,-0.266859379,1.483554642,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048/8509.530000000048,8509.53,8509.53,1,entry_CORE164_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.276066532,18.91751331,2.19e-13,2692.38619,2676.058599,2.23e-10,2.22e-10,4483038295.0,4510454063.0,0.000123922,4.13e-05,24.78471804,1.394253628,0.019886283,0,1.7753603647285168,2.5986709609844825,3.546158052648972,GAFF2_mod
3269b8ab-f35e-4b0e-ac22-64cff7265e2e,entry_CORE84_SC4_NON_LADDER,CH3,,[*]CCCCC1COC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1COC2CCC([*])N12,entry_CORE84_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.252,179.848,-1372486.242,-9.034097309,2.83776249,0.8692639,1.01640689,0.335869435,18.6541642,22.7381548,17.11679438,16.10754342,0.201288642,-0.160067726,0.741377332,34,10,994/994/994/994/994/994/994/994/994/994,994,0,5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961,5716.638,5716.638,1,entry_CORE84_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.067891841,18.00445393,2.04e-12,3797.799912,3650.399999,2.67e-10,2.56e-10,3754730020.0,3905788654.0,0.000373536,0.000124512,20.9097747,1.301653213,0.058925347,4,1.5127680321884116,1.3789528531642774,2.5901203322111988,GAFF2_mod
cc4d5410-397e-4a1a-b680-f0b966750c83,entry_CORE144_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2c1Cc1nc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2c1Cc1nc([*])ccc1C2,entry_CORE144_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.318,239.256,-1973157.63,-8.294556626,1.273692153,-0.754688174,-0.192399185,0.807744953,28.13911307,31.12564219,30.367893,22.92380402,-4.101306865,-2.290490166,-2.695561753,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998,6730.974,6730.974,1,entry_CORE144_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131557753,19.93417767,9.46e-13,3301.764837,3149.471621,3.42e-10,3.26e-10,2928817592.0,3069923294.0,0.000441429,0.000147143,23.25003353,1.092010443,0.039039093,5,1.5860347437664006,1.1220622065915467,2.607516651434152,GAFF2_mod
c7d2af37-7c38-4476-ae78-69db32952628,entry_CORE46_SC2_NON_LADDER,CH3,,[*]CCc1coc2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2ccc([*])n12,entry_CORE46_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,133.15,128.696,-1156373.896,-7.701967076,2.390351222,-2.756726101,0.598274706,0.39739713,14.99742811,18.12973029,10.86075989,16.00179413,-0.888447293,0.773300888,1.194877265,58,10,994/994/994/994/994/994/994/994/994/994,994,0,7752.770000000013/7752.770000000013/7752.770000000013/7752.770000000013/7752.770000000013/7752.770000000013/7752.770000000013/7752.770000000013/7752.770000000013/7752.770000000013,7752.77,7752.77,1,entry_CORE46_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.270930113,18.46958291,1.23e-12,3360.305024,3037.744802,2.8e-10,2.53e-10,3579303147.0,3958401558.0,0.000617955,0.000205985,19.16136518,1.098733131,0.025316864,2,1.6418365971883475,2.8487533938033818,2.794360542867012,GAFF2_mod
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9f4e7ae0-2b1a-481a-b622-9e10c3eef9ec,entry_CORE105_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2nc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2nc3ccc([*])cn3c2c1,entry_CORE105_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.306,232.16,-1959976.373,-8.076011951,0.191802111,-0.795826493,-2.75929423,-4.961457213,30.5427905,40.92544242,23.83398454,26.86894454,6.906592696,-1.763031116,2.360637853,30,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002,7149.25,7149.25,1,entry_CORE105_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.171416065,19.07640363,1.02e-12,3281.040199,3168.46424,2.32e-10,2.24e-10,4303268277.0,4455946491.0,0.000318581,0.000106194,20.40742853,1.437451241,0.04619957,5,1.6855915122740392,5.732634833224745,3.2786699872502822,GAFF2_mod
b17a7a3f-aa43-4acf-a8ac-b35675770d18,entry_CORE115_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]c2nc3occ([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]c2nc3occ([*])c3cc12,entry_CORE115_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,226.279,218.128,-1912054.197,-7.971320423,0.913875861,-1.719249858,-0.898799093,-0.340082067,27.00701623,29.01228881,32.40940137,19.59935852,4.427292348,1.626515359,-4.302546263,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003/7270.998000000003,7270.998,7270.998,1,entry_CORE115_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.216051038,19.02628548,6.84e-13,3184.026769,3032.435315,2.17e-10,2.06e-10,4613895958.0,4844107890.0,0.000364469,0.00012149,17.55983362,1.245150927,0.051414158,5,1.653105666491905,1.9695978513660182,2.9779092715876456,GAFF2_mod
10176b3f-4305-4c29-bfc5-f7c8546a25a5,entry_CORE45_SC4_NON_LADDER,CH3,,[*]CCCCc1con2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1con2ncc([*])c12,entry_CORE45_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,162.192,158.72,-1404907.856,-8.469073001,1.78652464,2.866992409,2.264987679,-0.348096454,17.66973892,19.47814281,16.03523147,17.49584249,1.988425625,-2.553171919,1.407851469,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989/7328.709999999989,7328.71,7328.71,1,entry_CORE45_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.224225151,18.27058561,6.86e-13,3745.696382,3224.581784,3.46e-10,2.98e-10,2897930704.0,3363073831.0,0.000857278,0.000285759,24.52944072,1.205742664,0.038957295,4,1.5877770373160762,3.670284158014581,2.7267785842282164,GAFF2_mod
a58e15fc-5b76-4821-a6b1-7aafbd983a3b,entry_CORE86_SC1_NON_LADDER,CH3,,[*]CC1CNC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1CNC2NCC([*])C12,entry_CORE86_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,124.187,133.016,-1010449.969,-8.70382415,2.856186759,-0.022310763,-1.485380797,0.66450344,14.05201664,15.87037502,13.36459858,12.92107631,0.159016613,-0.475148612,-0.972890667,47,10,995/995/995/995/995/995/995/995/995/995,995,0,5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961/5866.858999999961,5866.859,5866.859,1,entry_CORE86_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.092081195,19.08112435,4.83e-13,3695.188581,3540.032721,2.75e-10,2.63e-10,3645042638.0,3804715356.0,0.000393657,0.000131219,21.58184265,1.183300404,0.041678162,1,1.5357917167478232,1.6273962959321957,2.5419566012312256,GAFF2_mod
bf127652-4a60-4e3c-93dd-40e71456c7a8,entry_CORE29_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ccc([*])cn12,entry_CORE29_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.204,159.128,-1307679.211,-7.920256998,1.070328644,-0.232878891,-3.079509813,1.664018216,19.51375164,24.09588244,18.74210408,15.70326841,-1.454882661,-3.278958574,-2.480620661,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001/7149.250000000001,7149.25,7149.25,1,entry_CORE29_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.183319054,21.65147276,6.52e-13,3100.184692,3047.694453,1.84e-10,1.81e-10,5432185480.0,5525752106.0,0.000195187,6.51e-05,22.87256681,1.183590651,0.053363767,3,1.6577745252704266,3.50807210436395,2.931807027635588,GAFF2_mod
8e54111f-0bb7-4d09-9878-6ed7d8ed9561,entry_CORE99_SC0_NON_LADDER,CH3,,[*]c1cnc2nc3ncc([*])cc3cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2nc3ncc([*])cc3cn12,entry_CORE99_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.159,144.48,-1485684.27,-8.23853425,-0.677299325,-2.565603258,6.536210309,2.301122224,21.07789835,33.99863836,18.1853087,11.049748,1.676064344,-0.777600285,2.562277598,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004/9783.29200000004,9783.292,9783.292,1,entry_CORE99_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.314014937,21.43818677,2.53e-13,2375.736934,2350.12257,2.66e-10,2.63e-10,3760157245.0,3801146850.0,0.000172576,5.75e-05,37.17490834,1.431066503,0.027804172,0,1.7698559652301518,7.389149394262158,3.5634566406607524,GAFF2_mod
45283928-be79-4c97-89fb-1a5e5a277013,entry_CORE164_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2[nH]n3ccc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2[nH]n3ccc([*])c3c2c1,entry_CORE164_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,252.361,259.512,-2024160.99,-7.557841483,1.300223439,-1.35295925,-1.507447829,0.36926788,31.97290904,31.6007178,40.29587672,24.0221326,-3.708045622,-3.857167579,-0.847580586,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999/6339.09499999999,6339.095,6339.095,1,entry_CORE164_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117899978,16.66110528,1.23e-12,3439.222824,3278.121339,2.64e-10,2.52e-10,3785137363.0,3973368718.0,0.000394415,0.000131472,14.38145946,1.232292094,0.057882787,7,1.6332864393654196,2.0589454719630313,2.8999166870149704,GAFF2_mod
539839c3-bafa-4be7-9d5b-e6309996cc7e,entry_CORE168_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE168_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.252,198.024,-1753450.331,-8.428897587,0.555283888,-0.739244755,5.266997194,-0.967129211,26.87691421,40.24048278,23.83523175,16.5550281,0.559492344,4.039307113,-1.056395294,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015/7772.394000000015,7772.394,7772.394,1,entry_CORE168_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.207256431,25.34222571,4.5e-13,2963.732221,2912.653619,2.09e-10,2.05e-10,4790441592.0,4873916206.0,0.000205821,6.86e-05,33.07893456,1.31143216,0.027059961,3,1.7109535447412592,5.405837692732585,3.23879419226268,GAFF2_mod
3dd1f8e9-87cf-4860-a07a-297592c326a5,entry_CORE126_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2nc3[nH]cc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2nc3[nH]cc([*])n3c2c1,entry_CORE126_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.229,184.0,-1695441.0,-7.876478892,1.337264772,2.319990269,3.428842213,-4.372358514,23.58718968,33.56100336,17.53906064,19.66150505,0.755299361,-1.939712991,-3.611220101,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7959.230000000003/7959.230000000003/7959.230000000003/7959.230000000003/7959.230000000003/7959.230000000003/7959.230000000003/7959.230000000003/7959.230000000003/7959.230000000003,7959.23,7959.23,1,entry_CORE126_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.263842048,16.8169324,5.39e-13,2818.44238,2749.501642,2.3e-10,2.24e-10,4359553009.0,4468628342.0,0.000257814,8.59e-05,15.04048094,1.497808298,0.065166244,3,1.683345043852317,6.021364691235179,3.3314588346621594,GAFF2_mod
7345d5a3-7935-4e86-8a3e-d20f75681f64,entry_CORE6_SC0_NON_LADDER,CH3,,[*]C1CNCC([*])C1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1CNCC([*])C1,entry_CORE6_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,83.134,96.784,-661724.8176,-8.552213938,2.8966964,0.799281129,0.576560167,-0.638801438,9.859890807,10.2476292,10.18656155,9.145481673,-0.109690484,0.238978351,-0.322418717,66,10,998/998/998/998/998/998/998/998/998/998,998,0,5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958/5516.913999999958,5516.914,5516.914,1,entry_CORE6_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.091080541,16.16447162,7.03e-13,4108.450637,4087.60275,1.96e-10,1.95e-10,5117972302.0,5144171881.0,0.000119154,3.97e-05,12.99284441,2.496430555,0.028835816,0,1.566486038174311,1.1744527349099454,3.950309062795049,GAFF2_mod
0fafa1d2-57ef-45c7-afab-6b528f633690,entry_CORE96_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2cn3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2cn3ncc([*])c3cc2c1,entry_CORE96_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,269.832,-2124314.807,-7.329527345,0.079376434,2.010786616,-1.61114212,0.827519204,35.12764757,37.06980995,43.50611782,24.80701493,-8.452358154,4.369537569,-3.091543962,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935/6639.3699999999935,6639.37,6639.37,1,entry_CORE96_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.115185462,18.47032623,1.42e-12,3474.301223,3237.870856,2.71e-10,2.53e-10,3690383638.0,3959843869.0,0.000487749,0.000162583,14.03975419,1.259350913,0.025653443,7,1.6705316681416147,2.706257522652199,3.0500269672640057,GAFF2_mod
32684900-ded1-4924-9b61-258d7b81ff89,entry_CORE154_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE154_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.24,193.84,-1795593.332,-8.636708331,0.102022409,0.233891505,-0.164651129,-3.269746294,25.99740971,36.74911582,16.30468965,24.93842366,-4.300992812,-1.691628678,1.272466296,38,10,996/996/996/996/996/996/996/996/996/996,996,0,8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008,8019.19,8019.19,1,entry_CORE154_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.230961574,19.60177863,5.09e-13,2855.595592,2729.770292,3.06e-10,2.92e-10,3278641417.0,3429370837.0,0.000397269,0.000132423,20.26932769,1.262929802,0.050614622,3,1.694078745897995,3.282233394735797,3.132832599303323,GAFF2_mod
bf79b3ce-cdbf-4b08-8801-ed12070f0c27,entry_CORE96_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2cn3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2cn3ncc([*])c3cc2c1,entry_CORE96_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,236.72,-1917767.141,-7.306141155,0.104551908,-2.476621648,-1.310580601,0.520032926,32.33440078,41.9193931,26.78573416,28.29807508,10.78654356,1.69139647,2.51534465,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003/6883.292000000003,6883.292,6883.292,1,entry_CORE96_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.148288938,19.11151325,7.82e-13,3416.225165,3236.177745,2.25e-10,2.13e-10,4445149380.0,4692323307.0,0.000393564,0.000131188,18.50356336,1.256586439,0.031344962,5,1.7232573284781665,2.8498614954386605,3.226202259153707,GAFF2_mod
18e4d3a5-09ce-4a2a-a713-5b58fa0c9ba6,entry_CORE123_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE123_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.264,205.752,-1766476.101,-7.067877703,0.439182722,5.889383701,-2.278397174,0.572200167,29.11237666,39.67548376,19.89493294,27.76671329,-6.135366697,6.98951812,-0.4563743,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011/7213.046000000011,7213.046,7213.046,1,entry_CORE123_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.217667434,16.45450573,4.49e-13,3061.862651,2978.060374,2.2e-10,2.14e-10,4541293282.0,4669054862.0,0.000273163,9.11e-05,12.05191592,1.417613897,0.045843146,4,1.789347967199932,6.3406109399024375,3.6193800447225284,GAFF2_mod
b0bb6679-20d9-4754-ae5b-d59d3db4c98a,entry_CORE169_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE169_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,266.344,262.128,-2218724.574,-8.820939221,0.190903982,0.706926081,-1.492209742,-0.557960081,32.38120546,39.2960966,31.83410812,26.01341167,-6.015724162,4.875011186,1.833292663,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965/6955.0139999999965,6955.014,6955.014,1,entry_CORE169_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.133123091,18.80667772,1.61e-12,3337.465433,3136.384191,2.87e-10,2.7e-10,3484105596.0,3707322780.0,0.000466658,0.000155553,23.27643147,1.116769351,0.043944611,7,1.6117593403726544,1.7429153307338976,2.714537522278494,GAFF2_mod
7b9a6507-2307-4080-acb0-438b528dd228,entry_CORE105_SC0_NON_LADDER,CH3,,[*]c1cnc2nc3ccc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2nc3ccc([*])cn3c2c1,entry_CORE105_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.171,148.264,-1443603.19,-8.24045617,0.151661861,2.0799489,5.353241335,0.650694854,21.00663934,32.11458001,20.15871124,10.74662677,1.252394775,0.21616672,1.151453027,55,10,998/998/998/998/998/998/998/998/998/998,998,0,9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051/9224.475000000051,9224.475,9224.475,1,entry_CORE105_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.249191022,21.2292459,4.73e-13,2678.190699,2632.194879,3.2e-10,3.14e-10,3131147203.0,3185757907.0,0.000247281,8.24e-05,27.08082659,1.208926839,0.037006483,0,1.7223976408652908,5.779860206820393,3.175580472258319,GAFF2_mod
1e64e0f7-5690-4faa-851c-c17e269dac7e,entry_CORE160_SC2_NON_LADDER,CH3,,[*]CCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE160_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,172.16,-1559927.722,-7.0775965,0.436213715,-6.246780031,-1.021397138,0.298915909,25.52206156,37.97886021,15.3244186,23.26290589,5.103460443,4.829781821,3.391215775,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032,7908.1,7908.1,1,entry_CORE160_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.262888148,16.45333907,7.5e-13,3035.249448,3003.37727,2.07e-10,2.05e-10,4837264936.0,4888452741.0,0.000165048,5.5e-05,16.03849019,1.332646149,0.030782714,2,1.8421676153828128,6.336786534977192,3.726227672165199,GAFF2_mod
2711ee12-b3b4-4d37-8faf-643d17490843,entry_CORE18_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2ncc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2ncc([*])cn12,entry_CORE18_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.246,188.584,-1556345.612,-8.267951157,0.594066787,-3.467152361,0.635113422,4.325937882,22.24278104,22.78724437,24.63350024,19.30759852,3.271868015,-1.828865803,2.843781811,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985/6958.171999999985,6958.172,6958.172,1,entry_CORE18_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158844122,17.81874165,8.79e-13,3334.404594,3174.466433,2.54e-10,2.42e-10,3936063027.0,4134277931.0,0.000395969,0.00013199,12.70646343,1.504997591,0.037016374,5,1.6111901172612955,5.580166047002103,3.100931184960467,GAFF2_mod
98a3992a-f22c-4c65-a3c3-11519286ee48,entry_CORE27_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2ccc([*])cc2c1,entry_CORE27_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.281,207.048,-1572222.314,-8.647170944,0.536675591,-1.26712843,1.617529037,-0.579981295,25.88532715,30.75459847,25.30986494,21.59151803,2.549465712,5.95118612,2.22751426,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6540.343/6540.343/6540.343/6540.343/6540.343/6540.343/6540.343/6540.343/6540.343/6540.343,6540.343,6540.343,1,entry_CORE27_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.078758734,21.18809284,2.24e-12,3543.023817,3283.293335,3.24e-10,3e-10,3107387469.0,3349821208.0,0.000547955,0.000182652,29.11155364,1.141171797,0.037038949,5,1.6327926270343147,2.135039331301016,2.8071835598976183,GAFF2_mod
4d0d1b02-3010-4445-8417-72d39d8b4280,entry_CORE17_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2ccc([*])nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2ccc([*])nc2c1,entry_CORE17_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.215,169.272,-1407807.356,-9.194709823,0.203941563,-0.632699919,-0.02297912,-0.085329803,21.51542035,28.630079,19.4338639,16.48231815,-0.411969554,5.431869227,2.064875936,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011/7349.315000000011,7349.315,7349.315,1,entry_CORE17_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.148320007,19.9045282,7.79e-13,3093.091439,3031.375871,2.14e-10,2.09e-10,4678441554.0,4773660351.0,0.000224631,7.49e-05,17.86074233,1.073626545,0.03804848,3,1.653164268885205,0.6388414535223899,2.806578644918755,GAFF2_mod
9ec33a00-a45d-4b78-afe3-c53d9aeff498,entry_CORE25_SC0_NON_LADDER,CH3,,[*]c1cnc2ncc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cnc2ncc([*])cc2c1,entry_CORE25_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,128.134,119.072,-1097969.294,-9.52895991,0.097669592,0.110664763,4.154695242,-0.178199802,15.72238585,22.84155759,15.80478068,8.520819283,-0.213752121,-0.628556026,-0.295986386,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055/9127.584000000055,9127.584,9127.584,1,entry_CORE25_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158355842,34.19272091,3.01e-12,2868.082545,2612.666959,1.88e-09,1.7e-09,567565919.6,614409671.0,-0.001327351,-0.00044245,84.69529008,1.180250988,0.058071203,0,1.6360986167892815,4.159987309247484,2.8570696718598003,GAFF2_mod
c20342f1-f3c4-44e7-9de5-626186e8352d,entry_CORE3_SC0_NON_LADDER,CH3,,[*]c1cocc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1cocc1[*],entry_CORE3_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,66.059,65.944,-604244.438,-8.856311258,2.601611414,0.013137241,0.592233062,0.032933876,6.974848547,8.183468043,7.755927499,4.985150098,-0.002252351,-0.126736443,0.157165975,142,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,9410.448000000066/9410.448000000066/9410.448000000066/9410.448000000066/9410.448000000066/9410.448000000066/9410.448000000066/9410.448000000066/9410.448000000066/9410.448000000066,9410.448,9410.448,1,entry_CORE3_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.224714441,18.88038216,5.53e-13,2572.664509,2571.420476,4.43e-10,4.42e-10,2260506786.0,2261601325.0,4.68e-05,1.56e-05,20.15315206,1.029264301,0.017630978,0,1.5659903909041453,0.5932935420307315,2.481590205404118,GAFF2_mod
20f230be-770a-40a0-b321-1bbf959b93c0,entry_CORE138_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1=COC2=C(CC3=C(C2)NC=C([*])N3)O1,entry_CORE138_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,286.375,281.92,-2422397.118,-6.685515864,2.350706594,1.282550228,0.431031879,2.052431773,31.63155232,35.64354313,34.20959086,25.04152296,-0.094476316,-3.803574457,-2.01601735,23,10,997/997/997/997/997/997/997/997/997/997,997,0,6616.6949999999815/6616.6949999999815/6616.6949999999815/6616.6949999999815/6616.6949999999815/6616.6949999999815/6616.6949999999815/6616.6949999999815/6616.6949999999815/6616.6949999999815,6616.695,6616.695,1,entry_CORE138_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.166634707,21.87910008,7.43e-13,3540.443252,3352.364766,2.8e-10,2.65e-10,3578419380.0,3778128231.0,0.000451677,0.000150559,26.23841287,1.329753177,0.076030566,7,1.5635923979810478,2.4582920393795864,2.774574364024123,GAFF2_mod
6e92c8b0-f964-4006-a30b-57e28b6c3464,entry_CORE80_SC3_NON_LADDER,CH3,,[*]CCCC1COC2OCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1COC2OCC([*])C12,entry_CORE80_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.209,159.728,-1321337.241,-9.322438389,2.743314448,2.663416519,1.46996139,1.644939469,16.27045278,18.29199964,16.62272808,13.89663062,-0.652164679,0.185783781,0.462600664,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6198.429999999968/6198.429999999968/6198.429999999968/6198.429999999968/6198.429999999968/6198.429999999968/6198.429999999968/6198.429999999968/6198.429999999968/6198.429999999968,6198.43,6198.43,1,entry_CORE80_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.119752928,16.41894162,7.21e-13,3388.229531,3272.548397,2.52e-10,2.44e-10,3962985085.0,4102991088.0,0.000329848,0.000109949,10.87929116,1.437733076,0.044436249,3,1.507863402128147,3.4583811094855945,2.71138511547747,GAFF2_mod
a488a8fa-932e-4b1c-b0cc-0f6cb2f83c3b,entry_CORE64_SC5_NON_LADDER,CH3,,[*]CCCCCC1CCC2CCC([*])CC2C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1CCC2CCC([*])CC2C1,entry_CORE64_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,206.373,240.568,-1545954.191,-10.0504083,2.915606977,0.060964395,0.005365744,0.080896696,25.90103243,31.53519453,23.72981069,22.43809208,0.149141861,0.250081299,1.60730761,24,10,992/992/992/992/992/992/992/992/992/992,992,0,4983.021999999951/4983.021999999951/4983.021999999951/4983.021999999951/4983.021999999951/4983.021999999951/4983.021999999951/4983.021999999951/4983.021999999951/4983.021999999951,4983.022,4983.022,1,entry_CORE64_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.944463974,21.21180801,2.45e-12,4647.772593,4235.76956,3.4e-10,3.09e-10,2996247843.0,3280246874.0,0.000662564,0.000220855,32.3183533,1.011825171,0.053150824,5,1.5098595583782366,0.10143827724338568,2.2915010570261236,GAFF2_mod
2d120e70-e4be-4970-9704-19d469b81c28,entry_CORE136_SC2_NON_LADDER,CH3,,[*]CCc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2oc3ncc([*])cc3c2n1,entry_CORE136_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,196.209,178.528,-1702360.212,-8.827928279,0.210627521,-1.536865584,0.865313072,-0.26367422,23.72873892,34.02659751,20.34491956,16.81469968,0.89350828,-3.381652848,-4.699282711,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035/8467.057000000035,8467.057,8467.057,1,entry_CORE136_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.241259797,18.25832732,6.36e-13,2748.44584,2660.424076,2.62e-10,2.54e-10,3810708184.0,3936774349.0,0.00030894,0.00010298,17.93942123,1.093910287,0.107673326,2,1.6817645475288825,1.7833246003322971,2.922242280325027,GAFF2_mod
9b6412cd-9e84-48d1-91d4-99c3855db176,entry_CORE17_SC1_NON_LADDER,CH3,,[*]Cc1cnc2ccc([*])nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2ccc([*])nc2c1,entry_CORE17_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,142.161,135.568,-1201260.234,-9.210074604,0.231957065,0.58402002,-0.015522562,-0.054312767,17.87664623,26.10046487,13.20648416,14.32298968,-0.664659577,-1.779070391,3.865962238,58,10,994/994/994/994/994/994/994/994/994/994,994,0,8275.408000000036/8275.408000000036/8275.408000000036/8275.408000000036/8275.408000000036/8275.408000000036/8275.408000000036/8275.408000000036/8275.408000000036/8275.408000000036,8275.408,8275.408,1,entry_CORE17_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185842589,21.31560411,1.01e-12,2737.046889,2663.436275,3.04e-10,2.95e-10,3364888658.0,3453048532.0,0.000294634,9.82e-05,21.73595121,1.087468219,0.026961312,1,1.6759839374402397,0.5867454391395305,2.8963903775576894,GAFF2_mod
70adbc7a-3f86-4a30-ae98-edf256c71c82,entry_CORE46_SC3_NON_LADDER,CH3,,[*]CCCc1coc2ccc([*])n12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1coc2ccc([*])n12,entry_CORE46_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,147.177,145.344,-1259649.127,-7.701666272,2.364722562,-2.636528216,-0.63263407,-0.737319746,16.68441568,19.37710984,16.66521459,14.0109226,0.049335399,2.029982664,-1.94626365,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7388.920000000003/7388.920000000003/7388.920000000003/7388.920000000003/7388.920000000003/7388.920000000003/7388.920000000003/7388.920000000003/7388.920000000003/7388.920000000003,7388.92,7388.92,1,entry_CORE46_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.219645868,19.0720493,8.99e-13,3128.062634,3043.008199,2.11e-10,2.05e-10,4737778759.0,4870237359.0,0.000270133,9e-05,20.41646032,1.131462649,0.048495104,3,1.6145268321495985,2.8098304767601925,2.7381595407310177,GAFF2_mod
0ccae64c-017f-4cb4-a4e5-58c3893edccf,entry_CORE95_SC2_NON_LADDER,CH3,,[*]CCc1coc2cc3ncc([*])cc3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1coc2cc3ncc([*])cc3cc12,entry_CORE95_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.221,182.12,-1660184.871,-8.08177102,0.294932767,-2.139114661,-0.627911667,2.545128848,24.8520191,36.41697543,14.4378881,23.70119377,-2.300082799,3.21244208,-3.276760528,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039/8034.131000000039,8034.131,8034.131,1,entry_CORE95_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.223362997,20.8984534,6.01e-13,2778.955345,2735.424436,2.38e-10,2.34e-10,4200341432.0,4267183485.0,0.000205363,6.85e-05,26.50380225,1.141517685,0.047532204,2,1.714975857699875,3.383454661641215,3.0826598774934224,GAFF2_mod
ec8f4a50-0826-41a9-9264-9582ca3a8348,entry_CORE167_SC6_NON_LADDER,CH3,,[*]CCCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE167_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.311,227.872,-1862911.721,-7.016138469,2.500424774,-2.876642235,1.599214671,2.808236509,27.00971538,24.21751954,31.34349572,25.46813089,-0.87329434,-4.451072237,-2.774218945,29,10,994/994/994/994/994/994/994/994/994/994,994,0,6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845/6622.0889999999845,6622.089,6622.089,1,entry_CORE167_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.215746739,17.83987576,1.14e-12,3684.665417,3309.755637,3.23e-10,2.9e-10,3097135696.0,3445503208.0,0.000698567,0.000232856,19.27029656,1.528691517,0.063808005,6,1.6492341876242569,4.326517121497145,3.2486649226286426,GAFF2_mod
116623da-7929-4b5b-a27e-5cdffd92a002,entry_CORE156_SC0_NON_LADDER,CH3,,[*]c1ccc2c(c1)[nH]c1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2c(c1)[nH]c1c([*])ccn12,entry_CORE156_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.172,142.072,-1301322.656,-7.262845494,1.580140016,-1.324178679,1.225216415,0.142217352,19.55036794,28.33889029,19.39700299,10.91521056,0.689930633,-1.123478317,0.338368865,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046,8509.53,8509.53,1,entry_CORE156_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.251971894,19.89380787,1.44e-13,2749.510011,2722.678061,2.15e-10,2.13e-10,4657052813.0,4702939697.0,0.00015502,5.17e-05,15.30647983,1.284940473,0.056504045,0,1.733212015142348,1.8096491960359413,3.2889643624337985,GAFF2_mod
42e28b8d-bafd-42f5-b7a6-30e00daa3b5b,entry_CORE100_SC1_NON_LADDER,CH3,,[*]Cc1coc2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2cc3ncc([*])c3cc2c1,entry_CORE100_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,166.088,-1556760.528,-7.454520617,-0.906606264,-7.030575391,1.717221896,-0.332858764,25.9303116,43.95768213,21.60775661,12.22549605,2.113522303,1.106650695,-0.313335303,47,10,995/995/995/995/995/995/995/995/995/995,995,0,8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055/8546.188000000055,8546.188,8546.188,1,entry_CORE100_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.251388511,21.88046968,2.05e-13,2617.082008,2550.452923,2.45e-10,2.38e-10,4087936542.0,4194730701.0,0.0002606,8.69e-05,28.05890026,1.243997584,0.033111728,1,1.8633114650417313,7.244904162610314,3.7159271997559626,GAFF2_mod
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47a0a22e-3182-48ff-b56c-4120ebab6e56,entry_CORE89_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2cc3ccc([*])cc3nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2cc3ccc([*])cc3nc2n1,entry_CORE89_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.317,242.544,-2060084.655,-8.588363763,-0.686958339,0.214022135,-0.932124514,1.277457687,33.44829134,45.40840801,23.39157049,31.54489553,-7.021036766,-8.179024587,0.324410105,29,10,994/994/994/994/994/994/994/994/994/994,994,0,7260.263000000008/7260.263000000008/7260.263000000008/7260.263000000008/7260.263000000008/7260.263000000008/7260.263000000008/7260.263000000008/7260.263000000008/7260.263000000008,7260.263,7260.263,1,entry_CORE89_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.151257872,22.49284397,1.32e-12,3149.379113,2937.784477,3.02e-10,2.82e-10,3313928400.0,3552347191.0,0.000495,0.000165,30.99614419,1.190669399,0.072840158,5,1.7073136530801445,1.5957943871141684,3.105589308993868,GAFF2_mod
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e7d3c7cb-b662-43a5-9cba-af7047001b95,entry_CORE31_SC2_NON_LADDER,CH3,,[*]CCc1ccc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2ncc([*])nn12,entry_CORE31_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,145.165,138.136,-1246435.998,-7.971215853,0.152784916,-0.595320817,-1.095201004,0.59493028,17.58148729,21.38652104,19.41718885,11.94075199,-3.042624302,-0.137876156,-2.968176487,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004/8014.145000000004,8014.145,8014.145,1,entry_CORE31_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.247364635,19.0518502,1.75e-12,2876.487809,2798.449282,2.04e-10,1.99e-10,4893777549.0,5030230195.0,0.000257387,8.58e-05,22.41070678,1.092921528,0.039866469,2,1.6873722437761813,1.3812364578076535,2.940146617066265,GAFF2_mod
977f5660-cdf6-46ad-b311-57c43cd89a8f,entry_CORE40_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1coc2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1coc2ncc([*])nc12,entry_CORE40_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,216.284,218.336,-1815062.091,-9.098060678,0.308229647,-0.776577963,-0.732986721,-0.522276371,24.71737134,26.97631273,28.91372026,18.26208103,-0.971722389,0.923015091,2.14988904,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6734.873999999984/6734.873999999984/6734.873999999984/6734.873999999984/6734.873999999984/6734.873999999984/6734.873999999984/6734.873999999984/6734.873999999984/6734.873999999984,6734.874,6734.874,1,entry_CORE40_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.11132897,19.31347557,3.8e-12,3530.411309,3112.131853,3.6e-10,3.17e-10,2783161201.0,3156560726.0,0.000745982,0.000248661,18.40561919,1.135021647,0.054910514,7,1.553771475570867,1.1887453358413191,2.549227445297669,GAFF2_mod
51f4987d-1888-4311-a49b-b8055a09c347,entry_CORE4_SC4_NON_LADDER,CH3,,[*]CCCCc1cn(C)cc1[*],1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cn(C)cc1[*],entry_CORE4_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,135.21,152.688,-1068456.778,-8.046269799,2.841606928,-1.234160862,1.711149893,-0.231196577,16.84040275,18.60263604,17.29015662,14.62841561,-1.983936568,-0.824295439,-1.116697542,43,10,997/997/997/997/997/997/997/997/997/997,997,0,5844.099999999974/5844.099999999974/5844.099999999974/5844.099999999974/5844.099999999974/5844.099999999974/5844.099999999974/5844.099999999974/5844.099999999974/5844.099999999974,5844.1,5844.1,1,entry_CORE4_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.05084964,16.04459346,1.76e-12,3834.879746,3604.582777,2.63e-10,2.47e-10,3820978112.0,4062171072.0,0.000458459,0.00015282,14.87026385,1.240135871,0.034901594,4,1.5743817518605152,2.122413448605858,2.7188137715913845,GAFF2_mod
a87a9a41-4459-4185-a7df-030459d00644,entry_CORE32_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2ccc([*])cc12,entry_CORE32_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,129.162,129.264,-1059019.754,-7.776515499,1.744353716,-0.644648454,1.910735626,0.139859693,16.60065984,21.4141613,18.43034596,9.957472262,-1.283687892,-0.30909365,0.630198883,58,10,994/994/994/994/994/994/994/994/994/994,994,0,7521.466000000029/7521.466000000029/7521.466000000029/7521.466000000029/7521.466000000029/7521.466000000029/7521.466000000029/7521.466000000029/7521.466000000029/7521.466000000029,7521.466,7521.466,1,entry_CORE32_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.20384526,21.14258075,6.68e-13,3059.569533,3006.232254,2.08e-10,2.05e-10,4802229914.0,4887110406.0,0.000209818,6.99e-05,26.99620047,1.364553888,0.041228716,1,1.7089379043229262,2.0213962984620943,3.285022648831635,GAFF2_mod
33dbfa54-0ffc-4358-8a1c-0460421c844b,entry_CORE89_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2cc3ccc([*])cc3nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2cc3ccc([*])cc3nc2n1,entry_CORE89_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,235.29,225.656,-1956812.13,-8.59028351,-0.689874268,-0.034670875,-0.536737429,-1.477423934,31.72683358,48.84557513,21.59109969,24.74382593,3.168326726,-2.399216708,3.597792409,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7559.350000000014/7559.350000000014/7559.350000000014/7559.350000000014/7559.350000000014/7559.350000000014/7559.350000000014/7559.350000000014/7559.350000000014/7559.350000000014,7559.35,7559.35,1,entry_CORE89_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.160862967,19.8040464,7.2e-13,3029.907713,2925.53899,2.44e-10,2.35e-10,4101338793.0,4247714267.0,0.000313689,0.000104563,17.5697237,1.177589255,0.04926794,4,1.7197484903331182,1.5722819778967232,3.135124125003039,GAFF2_mod
73d8916b-805a-4c8b-818e-dfcd7e8ae0b5,entry_CORE1_SC2_NON_LADDER,CH3,,[*]CCc1cncc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cncc([*])c1,entry_CORE1_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,105.14,112.704,-858776.576,-9.400874802,1.407512858,-1.087413173,-2.047167063,0.61044091,12.96790248,16.13368255,12.70843891,10.06158597,0.925987739,1.252158505,-1.495552607,66,10,998/998/998/998/998/998/998/998/998/998,998,0,6969.310000000006/6969.310000000006/6969.310000000006/6969.310000000006/6969.310000000006/6969.310000000006/6969.310000000006/6969.310000000006/6969.310000000006/6969.310000000006,6969.31,6969.31,1,entry_CORE1_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.10272587,18.40321677,1.13e-12,3277.835672,3109.047995,2.58e-10,2.45e-10,3878178360.0,4088543247.0,0.000399893,0.000133298,23.69486683,1.250228959,0.016236507,2,1.6021360472346726,2.3970812454415475,2.8170688728487407,GAFF2_mod
6488bba7-a566-4354-af4c-71bbc70a2656,entry_CORE37_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2ccc([*])cn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2ccc([*])cn12,entry_CORE37_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,157.216,162.992,-1265510.997,-7.227760244,1.389354349,-0.773154068,0.990017864,-0.176901004,20.51399067,23.23854825,23.87942207,14.42400168,2.23170349,2.623457598,1.139254819,43,10,997/997/997/997/997/997/997/997/997/997,997,0,6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005/6790.358000000005,6790.358,6790.358,1,entry_CORE37_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.14439766,18.74584366,1.21e-12,3580.687437,3206.751714,3.18e-10,2.85e-10,3145999109.0,3511560839.0,0.000672521,0.000224174,17.91460719,1.049083319,0.053900126,3,1.67717597231419,1.2685411105361464,2.8620025611080484,GAFF2_mod
143090fa-b394-46dd-bb22-13509f1a5af8,entry_CORE137_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2cc3ccc([*])cc3cc2c1,entry_CORE137_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,246.353,254.888,-1933693.268,-7.496520351,0.107270789,-0.441123843,-0.122705444,0.092536637,35.81567735,48.41109676,28.13239489,30.9035404,11.3707995,-1.136312382,-3.304694049,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6681.601000000014/6681.601000000014/6681.601000000014/6681.601000000014/6681.601000000014/6681.601000000014/6681.601000000014/6681.601000000014/6681.601000000014/6681.601000000014,6681.601,6681.601,1,entry_CORE137_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.084042393,22.40191695,8.39e-13,3284.384172,3155.344427,2.72e-10,2.61e-10,3677183520.0,3827551223.0,0.000356073,0.000118691,34.557556,1.052687636,0.05806327,5,1.726191468782385,0.46712942536046215,3.0324246228970875,GAFF2_mod
a21753a2-2f03-46c3-92fc-dc2b27151273,entry_CORE10_SC6_NON_LADDER,CH3,,[*]CCCCCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1cccc([*])c1,entry_CORE10_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.26,183.792,-1229742.772,-9.020830071,1.897950042,0.136195785,0.219192436,0.077997089,20.71468886,23.3534228,21.79341619,16.99722758,0.334337812,-2.016674844,-0.309946353,35,10,988/988/988/988/988/988/988/988/988/988,988,0,5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975/5639.169999999975,5639.17,5639.17,1,entry_CORE10_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.972323183,19.42105599,1.05e-11,4042.316834,3648.432856,4.09e-10,3.69e-10,2446583836.0,2710485839.0,0.000721816,0.000240605,14.00416862,1.050091839,0.047094659,6,1.5468011741307173,0.2695888754081931,2.4426857112921656,GAFF2_mod
8b7bd3fa-c6a5-4bf1-ae26-ce6ef80d719e,entry_CORE11_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2ccc([*])nc2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2ccc([*])nc2n1,entry_CORE11_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.257,198.384,-1656476.199,-9.390622598,-0.245341414,-0.023244709,-0.425022404,-1.517244356,24.47837905,29.50175223,22.0733088,21.86007612,6.09442394,-2.19397559,0.666627361,35,10,988/988/988/988/988/988/988/988/988/988,988,0,7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993/7004.064999999993,7004.065,7004.065,1,entry_CORE11_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.13396459,22.34141313,3.1e-13,3319.5123,3148.647513,2.49e-10,2.36e-10,4018815322.0,4237086523.0,0.00040072,0.000133573,27.85056216,1.166720509,0.056302773,5,1.62030347326702,1.5758219430545726,2.7921038544811685,GAFF2_mod
d8254f83-1ae5-4baf-87e4-030f77ef7ae6,entry_CORE114_SC1_NON_LADDER,CH3,,[*]Cc1ccc2cc3ncc([*])cn3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2cc3ncc([*])cn3c2c1,entry_CORE114_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,168.968,-1504717.301,-7.400865448,0.383508992,-0.27341768,-2.74823201,-1.47946301,24.29016408,36.8149129,20.95517201,15.10040732,-0.043430695,-1.403137577,4.614206395,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004,8139.52,8139.52,1,entry_CORE114_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.224463144,18.89155667,1.74e-13,2796.6052,2762.451082,2.46e-10,2.43e-10,4063406899.0,4113633049.0,0.000185153,6.17e-05,18.32785041,1.125392706,0.035243685,1,1.7719714905062476,3.133105042363483,3.2652756691669325,GAFF2_mod
a366376e-3c83-453c-b90f-f84319846ae6,entry_CORE64_SC1_NON_LADDER,CH3,,[*]CC1CCC2CCC([*])CC2C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1CCC2CCC([*])CC2C1,entry_CORE64_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,150.265,173.248,-1132866.644,-10.09663789,2.956382844,-0.07327048,-0.050976463,-0.053822769,18.56357522,21.54373027,17.97569127,16.17130413,-0.07453911,0.167766081,-1.035226141,34,10,994/994/994/994/994/994/994/994/994/994,994,0,5139.079999999959/5139.079999999959/5139.079999999959/5139.079999999959/5139.079999999959/5139.079999999959/5139.079999999959/5139.079999999959/5139.079999999959/5139.079999999959,5139.08,5139.08,1,entry_CORE64_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.95251047,22.18646131,9.56e-13,4185.450192,4082.758306,2.58e-10,2.51e-10,3880472265.0,3978094858.0,0.000289649,9.65e-05,29.70827875,1.013458934,0.03146519,1,1.5054618719282498,0.10423077032358596,2.27987438182971,GAFF2_mod
da9795ad-e56d-4259-ab2d-8933820d4607,entry_CORE43_SC5_NON_LADDER,CH3,,[*]CCCCCc1c[nH]n2ccc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1c[nH]n2ccc([*])c12,entry_CORE43_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,174.247,182.656,-1413960.696,-7.340563908,2.196824451,-0.99759311,-2.122867303,0.312869165,21.18842898,21.77181737,23.67206782,18.12140176,-0.63199047,-2.67755885,-0.751643374,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6477.208999999982/6477.208999999982/6477.208999999982/6477.208999999982/6477.208999999982/6477.208999999982/6477.208999999982/6477.208999999982/6477.208999999982/6477.208999999982,6477.209,6477.209,1,entry_CORE43_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.157166185,17.33909026,1.57e-12,3816.584014,3553.610051,2.21e-10,2.06e-10,4517586906.0,4849781010.0,0.000471731,0.000157244,16.06068961,1.503454338,0.059744152,5,1.6281311917381547,2.36635684411159,3.154265515510704,GAFF2_mod
507f7ad2-b70a-47ed-b5e0-bf89e5edc249,entry_CORE122_SC0_NON_LADDER,CH3,,[*]c1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE122_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.16,137.664,-1343494.489,-7.945682903,1.38731473,-2.72517568,0.737938056,-0.08477621,18.41358088,26.23349359,17.43561043,11.57163864,-1.738426408,-0.657254076,-3.061127341,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039/9029.350000000039,9029.35,9029.35,1,entry_CORE122_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.315985796,20.70534273,8.45e-13,2523.618465,2518.590142,3.89e-10,3.88e-10,2766546343.0,2774105221.0,2.43e-05,8.11e-06,23.18417579,1.313835054,0.020383455,0,1.7175990736278282,2.8245923718544743,3.263981631727173,GAFF2_mod
8c93ade9-be38-4499-be78-2beaaeec4435,entry_CORE86_SC3_NON_LADDER,CH3,,[*]CCCC1CNC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1CNC2NCC([*])C12,entry_CORE86_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,152.241,166.76,-1216997.275,-8.733972965,2.793089571,-1.511240988,0.448779914,-0.213742549,17.48951859,19.33953034,18.13201214,14.99701328,-0.071077478,0.046541663,-0.077956894,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,5662.986999999959/5662.986999999959/5662.986999999959/5662.986999999959/5662.986999999959/5662.986999999959/5662.986999999959/5662.986999999959/5662.986999999959/5662.986999999959,5662.987,5662.987,1,entry_CORE86_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.070169726,14.97723726,5.09e-13,3796.479405,3683.20144,2.46e-10,2.39e-10,4063993465.0,4188847882.0,0.000314727,0.000104909,9.975908333,1.229500783,0.031958086,3,1.532521185672339,1.5908923949387908,2.5781219675345524,GAFF2_mod
f2a6d775-388c-4132-afb7-877ad58920fa,entry_CORE157_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE157_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.264,205.912,-1766570.021,-7.510880411,1.888210604,-0.162174084,-0.987769171,0.665814071,26.40425104,38.96906812,21.19763106,19.04605394,-2.294386839,0.14169618,-3.65829306,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001/7213.04600000001,7213.046,7213.046,1,entry_CORE157_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210147945,21.68125653,1.31e-12,3253.706622,3051.848487,2.45e-10,2.29e-10,4092511546.0,4360348654.0,0.000443479,0.000147826,20.83065756,1.267330668,0.067992161,4,1.688390847637914,1.2022049516787308,3.1179943223874735,GAFF2_mod
114efa4f-72a3-4668-b7a9-04cc41bc4948,entry_CORE163_SC0_NON_LADDER,CH3,,[*]c1ccc2c(c1)oc1c([*])ccn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2c(c1)oc1c([*])ccn12,entry_CORE163_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.156,138.896,-1353469.778,-7.965862322,1.318004559,-1.572055348,1.085581869,0.339717994,18.53326709,26.78719196,18.10568483,10.70692448,0.581508455,-1.766514612,1.096456272,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064/9029.118000000064,9029.118,9029.118,1,entry_CORE163_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.225831866,20.46852993,2.83e-13,2608.848991,2550.435109,3.03e-10,2.96e-10,3302454226.0,3378081962.0,0.000268541,8.95e-05,25.25607527,1.082997214,0.02416575,0,1.660451031945864,1.9404263260748444,2.8400948434900846,GAFF2_mod
baa18cd5-c871-4add-b5ff-faa062895246,entry_CORE135_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2cn3ccc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2cn3ccc([*])cc3c2n1,entry_CORE135_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.345,252.824,-2021072.483,-7.091092797,0.697109304,-2.267891026,0.504689794,-1.061655333,33.32865234,34.79176672,41.1215712,24.0726191,-7.472206755,2.683286541,4.127459351,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385,6789.385,6789.385,1,entry_CORE135_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.129466606,21.65140437,8.09e-13,3394.510067,3234.619281,2.42e-10,2.3e-10,4141019315.0,4345714062.0,0.000381181,0.00012706,25.37583159,1.231268061,0.056076675,6,1.6832448647072007,2.554438008656001,3.0645813355631626,GAFF2_mod
3ba37f32-3075-479a-b9eb-8df70af39614,entry_CORE117_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c3cc([*])[nH]c3cn2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c3cc([*])[nH]c3cn2c1,entry_CORE117_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,209.216,-1714361.188,-6.568100495,1.529581539,0.16447322,0.49345678,1.539254805,28.46743774,39.13098399,21.59097463,24.68035458,7.641568083,-0.825564887,1.40102967,33,10,998/998/998/998/998/998/998/998/998/998,998,0,6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002/6969.310000000002,6969.31,6969.31,1,entry_CORE117_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.199431189,21.81922492,5.8e-13,3254.37636,3208.557752,1.9e-10,1.87e-10,5263759380.0,5338963947.0,0.000186417,6.21e-05,24.5188058,1.201234799,0.05800139,4,1.7553757251445221,1.624763486954555,3.2825787354266573,GAFF2_mod
da34f7f2-be0e-41c8-ba1f-f5cc14fa75c6,entry_CORE22_SC2_NON_LADDER,CH3,,[*]CCc1c[nH]n2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1c[nH]n2ncc([*])c12,entry_CORE22_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,133.154,128.008,-1146261.926,-7.989408494,1.996613258,-2.528905817,1.255374433,1.40538681,15.16766031,17.73680536,17.09686252,10.66931306,-0.713036638,-1.494680365,-0.55195142,58,10,994/994/994/994/994/994/994/994/994/994,994,0,7753.001999999993/7753.001999999993/7753.001999999993/7753.001999999993/7753.001999999993/7753.001999999993/7753.001999999993/7753.001999999993/7753.001999999993/7753.001999999993,7753.002,7753.002,1,entry_CORE22_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.309759202,17.13267828,9.53e-13,3111.779159,2916.173967,2.38e-10,2.23e-10,4212004314.0,4491298678.0,0.000449103,0.000149701,17.65518728,1.440392808,0.035845681,2,1.6764287471402968,3.153797977678419,3.250806152238385,GAFF2_mod
c34085d6-d6e8-4961-bf14-62f263cc4878,entry_CORE59_SC4_NON_LADDER,CH3,,[*]CCCCC1COC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCC1COC2NCC([*])C12,entry_CORE59_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.252,180.032,-1372439.758,-8.825621833,2.760807765,1.015166587,0.537833662,2.227729212,18.75122946,21.23823069,18.5429555,16.47250218,-0.416525352,0.623079603,1.331938361,34,10,994/994/994/994/994/994/994/994/994/994,994,0,5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961/5716.637999999961,5716.638,5716.638,1,entry_CORE59_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.076343552,16.08269243,5.66e-13,3748.306544,3576.631,2.52e-10,2.41e-10,3962059126.0,4152233513.0,0.000394229,0.00013141,13.63810821,1.270579021,0.039118123,4,1.5208029913130232,2.5065126549330845,2.5834207593866396,GAFF2_mod
ba278c56-dc0f-40d8-bad2-bf4bc61aaf0c,entry_CORE126_SC1_NON_LADDER,CH3,,[*]Cc1cnc2nc3[nH]cc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2nc3[nH]cc([*])n3c2c1,entry_CORE126_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.175,150.432,-1488893.156,-7.86913351,1.354712285,3.171234088,3.22222806,3.99371561,19.93256701,29.46084868,14.73251573,15.60433662,-0.956234943,1.575401255,3.991787379,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8879.170000000016/8879.170000000016/8879.170000000016/8879.170000000016/8879.170000000016/8879.170000000016/8879.170000000016/8879.170000000016/8879.170000000016/8879.170000000016,8879.17,8879.17,1,entry_CORE126_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.340206319,17.72335631,9.36e-14,2703.49429,2658.630971,1.68e-10,1.65e-10,5963363358.0,6064014648.0,0.000183196,6.11e-05,16.10403822,1.479596174,0.032500128,1,1.7224295069145004,6.032349764818203,3.446359580289729,GAFF2_mod
9d9b39f1-411e-41a5-a351-88415e7a3965,entry_CORE88_SC1_NON_LADDER,CH3,,[*]Cc1cnc2cc3ccc([*])cc3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnc2cc3ccc([*])cc3cc2c1,entry_CORE88_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,191.233,183.672,-1562731.774,-7.789025715,-0.089475049,-0.56785526,-1.958102716,-0.452806668,27.55205258,44.62655268,24.0117089,14.01789616,-0.360256971,-0.960649276,2.561131972,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7870.623000000051/7870.623000000051/7870.623000000051/7870.623000000051/7870.623000000051/7870.623000000051/7870.623000000051/7870.623000000051/7870.623000000051/7870.623000000051,7870.623,7870.623,1,entry_CORE88_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.145392086,25.28097922,4.39e-13,2786.66361,2741.046071,2.96e-10,2.92e-10,3374829146.0,3430983975.0,0.000227217,7.57e-05,43.0353823,1.084208876,0.056722088,1,1.7718476831824295,2.088458695138955,3.223653088398943,GAFF2_mod
dd6ad3d3-3ba4-4b34-ab7f-dec21f8b900d,entry_CORE75_SC0_NON_LADDER,CH3,,[*]C1CCC2CCC([*])CN12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1CCC2CCC([*])CN12,entry_CORE75_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,123.199,136.8,-968374.3401,-8.073026067,2.857805425,-0.36474392,-0.225619618,-0.619840757,14.30448509,15.5935328,14.50152684,12.81839564,-0.509132753,-0.266516927,-0.066761744,45,10,998/998/998/998/998/998/998/998/998/998,998,0,5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963/5574.024999999963,5574.025,5574.025,1,entry_CORE75_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.023208126,14.59639673,5.76e-13,3868.360033,3636.139926,5.03e-10,4.72e-10,1991240888.0,2118379013.0,0.000630096,0.000210032,9.672628447,1.04564873,0.04165665,0,1.511225163380784,0.7537538744456079,2.3294502244352775,GAFF2_mod
9299cd2e-05de-4ea5-aa68-132605f2a84a,entry_CORE54_SC6_NON_LADDER,CH3,,[*]CCCCCCC1CON2CCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1CON2CCC([*])C12,entry_CORE54_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.306,213.816,-1578912.726,-8.405138022,2.844102453,1.70286448,-0.08036736,1.361421271,22.43842692,26.59282367,19.58319498,21.1392621,0.130320635,0.293982391,1.464568456,28,10,988/988/988/988/988/988/988/988/988/988,988,0,5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958/5498.637999999958,5498.638,5498.638,1,entry_CORE54_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.031313503,17.15974703,3.59e-12,4059.076784,3669.175767,3.54e-10,3.2e-10,2825318440.0,3125465268.0,0.000688215,0.000229405,15.50415228,1.448411107,0.066258448,6,1.5096061950073423,2.1816677627288477,2.727321971004546,GAFF2_mod
1a24668f-1ccc-413d-9beb-116cd905b722,entry_CORE6_SC1_NON_LADDER,CH3,,[*]CC1CNCC([*])C1,1,,1000,10,0.05,300,1,atactic,syndiotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1CNCC([*])C1,entry_CORE6_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,97.161,113.424,-765005.1956,-8.528149222,2.876378686,-0.43973539,-0.977617842,0.525575099,11.68971164,12.86467041,11.6356948,10.56876972,-0.057043421,0.607616544,0.102251189,55,10,998/998/998/998/998/998/998/998/998/998,998,0,5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956/5373.924999999956,5373.925,5373.925,1,entry_CORE6_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.044457356,19.67238047,6.53e-13,4792.725066,4680.586354,2.1e-10,2.05e-10,4771867261.0,4885988644.0,0.000284323,9.48e-05,29.23462745,1.866309445,0.041070345,1,1.5467080273178622,1.1938731268037022,3.2586151667695127,GAFF2_mod
a7746c44-7d4f-4486-9bdc-248cff9150fc,entry_CORE85_SC0_NON_LADDER,CH3,,[*]C1CNC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]C1CNC2CCC([*])N12,entry_CORE85_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,110.16,116.528,-907199.2735,-8.413839951,2.721602553,0.159669524,0.628291647,-0.446540795,12.06681943,13.11332754,12.12973639,10.95739437,-0.130252364,-0.260291124,-0.1285925,55,10,998/998/998/998/998/998/998/998/998/998,998,0,6088.8699999999635/6088.8699999999635/6088.8699999999635/6088.8699999999635/6088.8699999999635/6088.8699999999635/6088.8699999999635/6088.8699999999635/6088.8699999999635/6088.8699999999635,6088.87,6088.87,1,entry_CORE85_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.094974443,23.5799397,1.15e-13,3488.187618,3387.219381,3.47e-10,3.37e-10,2886685160.0,2972585862.0,0.000356931,0.000118977,48.30523782,1.170126116,0.070048372,0,1.5170527420128987,0.787174334047796,2.4715751380488546,GAFF2_mod
20407eb7-7c04-4a46-b52d-b152e6a89f58,entry_CORE108_SC0_NON_LADDER,CH3,,[*]c1ccc2cn3ccc([*])nc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2cn3ccc([*])nc3c2c1,entry_CORE108_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.183,152.488,-1401409.792,-7.115862031,0.594029496,-2.177315724,-2.417990613,0.439296395,22.88974396,35.74311428,21.30129012,11.62482747,-0.074736849,0.569248847,-2.038530414,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056/8671.586000000056,8671.586,8671.586,1,entry_CORE108_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.201129411,19.86608477,3.69e-13,2735.703537,2692.891606,3.43e-10,3.37e-10,2919834642.0,2965906244.0,0.000240823,8.03e-05,20.61443404,1.41658194,0.032105774,0,1.774470719372235,3.283346416264016,3.5653282739094174,GAFF2_mod
0cc1ac7c-1c19-4f59-97ba-cceda2b37165,entry_CORE32_SC0_NON_LADDER,CH3,,[*]c1c[nH]c2ccc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1c[nH]c2ccc([*])cc12,entry_CORE32_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,115.135,112.496,-955737.383,-7.955687746,1.711758221,-1.483701483,-1.5591913,-0.257605767,14.710159,19.91013695,15.41588536,8.804454686,-0.058646946,1.353923998,0.337783494,71,10,1002/1002/1002/1002/1002/1002/1002/1002/1002/1002,1002,0,8204.655000000052/8204.655000000052/8204.655000000052/8204.655000000052/8204.655000000052/8204.655000000052/8204.655000000052/8204.655000000052/8204.655000000052/8204.655000000052,8204.655,8204.655,1,entry_CORE32_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.218802063,18.27488132,7.13e-13,2833.028528,2782.665135,2.4e-10,2.36e-10,4166741059.0,4242087456.0,0.000220407,7.35e-05,14.98290483,1.472117266,0.018199542,0,1.7148743395297739,2.167673483678699,3.4129112663776784,GAFF2_mod
a8fa28cb-0a58-4a39-9a8c-1845ba1f174c,entry_CORE98_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2cc3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2cc3ncc([*])c3cc2c1,entry_CORE98_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.291,219.696,-1814469.492,-6.912596143,-0.484515515,8.046825939,2.409642536,-1.807107885,32.46599238,48.68667239,21.57597703,27.13532772,8.212350145,-4.430359265,0.955802678,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012/7143.382000000012,7143.382,7143.382,1,entry_CORE98_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.178809217,19.70269033,2.37e-13,3089.795448,3008.194891,2.04e-10,1.99e-10,4894006170.0,5026653379.0,0.000255327,8.51e-05,15.48558073,1.260879591,0.036329913,4,1.8174609477721144,8.592055851301998,3.5640438876767124,GAFF2_mod
2653ba62-439a-4ab1-b7ae-7cd5a255cf1b,entry_CORE169_SC1_NON_LADDER,CH3,,[*]Cc1ccc2oc3ncc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2oc3ncc([*])cc3c2n1,entry_CORE169_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.182,161.704,-1599086.358,-8.818451483,0.22435912,-1.39962825,0.228114249,1.18304221,21.9028502,32.93187181,11.73993771,21.03674107,-1.346356756,0.75547741,1.190332763,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051/9139.170000000051,9139.17,9139.17,1,entry_CORE169_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.253557391,21.71293849,2.25e-13,2562.142095,2509.687528,2.56e-10,2.5e-10,3914291665.0,3996084236.0,0.000236476,7.88e-05,14.49662461,1.116833024,0.036322677,1,1.6852430143265473,1.846776710768408,2.956877041336427,GAFF2_mod
d5cd7bb4-162b-41c8-b6ef-24f0d2cf0ede,entry_CORE111_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE111_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.303,223.44,-1772482.964,-7.774120819,1.061729282,0.349344973,-0.592535172,-1.390090889,29.92639154,38.40637159,21.88658022,29.48622281,-7.152145521,4.022236133,0.11567734,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013/6890.463000000013,6890.463,6890.463,1,entry_CORE111_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.137771293,20.51621918,1.27e-12,3342.49696,3055.483987,3.26e-10,2.98e-10,3109374188.0,3397253698.0,0.000594965,0.000198322,31.96662815,1.215274434,0.045055062,4,1.7037869623388917,1.550965028586477,3.118164447035988,GAFF2_mod
9b4e85e5-3207-4544-9d21-c67db2ce82c0,entry_CORE0_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1cccc([*])c1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1cccc([*])c1,entry_CORE0_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,174.287,200.312,-1333014.895,-9.026044451,1.883456374,0.031002918,-0.218795643,0.167116863,22.33681372,23.08038593,24.52757001,19.40248523,-1.035150851,-2.305042314,-1.429321464,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973/5607.253999999973,5607.254,5607.254,1,entry_CORE0_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.959346334,18.75846349,1.38e-11,4058.496642,3691.623885,4.03e-10,3.67e-10,2480314934.0,2726252906.0,0.00068714,0.000229047,22.12469725,1.07649057,0.051592058,7,1.5325692988226256,0.27705732298435815,2.425259225693674,GAFF2_mod
ca7335e0-0b3a-468e-a3c9-406528647052,entry_CORE102_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2nc3[nH]cc([*])c3nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2nc3[nH]cc([*])c3nc2c1,entry_CORE102_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.294,227.856,-2002127.173,-8.597601032,-0.184310561,-1.233917355,0.950926225,1.098988845,30.42603726,37.79670318,26.10001951,27.38138911,-0.275797377,-11.6556562,0.578039839,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998/7417.183999999998,7417.184,7417.184,1,entry_CORE102_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.187539234,21.80462486,6.37e-13,3068.833865,2939.263779,2.64e-10,2.53e-10,3792882205.0,3960058446.0,0.000367316,0.000122439,36.40430523,1.184733887,0.054680504,5,1.690626715935282,1.9064598620997455,3.0429525796341164,GAFF2_mod
d98c5859-1098-466b-b094-eaf30870653c,entry_CORE35_SC0_NON_LADDER,CH3,,[*]c1coc2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1coc2ncc([*])cc12,entry_CORE35_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,117.107,105.288,-1050023.33,-8.905229594,0.898146003,-0.525759127,2.796114041,0.571208122,13.02982076,18.14495427,13.1512182,7.793289811,0.489963401,-0.42244979,1.064801331,83,10,1004/1004/1004/1004/1004/1004/1004/1004/1004/1004,1004,0,9749.951000000068/9749.951000000068/9749.951000000068/9749.951000000068/9749.951000000068/9749.951000000068/9749.951000000068/9749.951000000068/9749.951000000068/9749.951000000068,9749.951,9749.951,1,entry_CORE35_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.282554222,19.18375848,3.9e-13,2412.263657,2345.884393,4.36e-10,4.24e-10,2295837848.0,2360635704.0,0.000351575,0.000117192,24.33968689,1.098718507,0.016005929,0,1.6393009935246257,2.901888197112342,2.786026254370825,GAFF2_mod
170675bc-419c-42d3-bf67-8d6b8cc2a649,entry_CORE162_SC0_NON_LADDER,CH3,,[*]c1ccc2[nH]c3[nH]cc([*])c3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2[nH]c3[nH]cc([*])c3c2c1,entry_CORE162_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.172,141.936,-1301326.693,-7.254207173,2.075154778,1.920914366,3.308562896,0.578542842,19.48540955,28.45305908,19.03328979,10.96987979,0.872930369,0.95300623,1.263569098,55,10,998/998/998/998/998/998/998/998/998/998,998,0,8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046/8509.530000000046,8509.53,8509.53,1,entry_CORE162_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.33521429,18.59272012,1.33e-12,3503.907973,3151.176102,4.75e-10,4.27e-10,2114308602.0,2347625103.0,0.000857707,0.000285902,21.12095788,1.678642562,0.0170655,0,1.7954579389922558,3.8692650798727306,3.902311772690319,GAFF2_mod
2d3da1e2-dc66-4e8b-a133-a6d84fae2716,entry_CORE170_SC5_NON_LADDER,CH3,,[*]CCCCCc1ccc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1ccc2c(c1)Cc1cc([*])ccc1C2,entry_CORE170_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,248.369,261.104,-1936876.745,-8.686983587,1.677194123,0.001895445,0.289402788,0.05341705,32.40336645,35.52550615,30.77391177,30.91068143,5.72823362,3.418121429,-0.642350494,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6239.295/6239.295/6239.295/6239.295/6239.295/6239.295/6239.295/6239.295/6239.295/6239.295,6239.295,6239.295,1,entry_CORE170_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.057862819,20.31416861,1.27e-12,3489.477165,3357.214966,2.92e-10,2.81e-10,3428860284.0,3563876537.0,0.000368712,0.000122904,25.80954357,1.041843915,0.075589177,5,1.6131517860465694,0.29429737960882946,2.6441025998252368,GAFF2_mod
775c419b-2cfe-45ce-a897-4654e989f2e1,entry_CORE123_SC2_NON_LADDER,CH3,,[*]CCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE123_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,172.056,-1559927.722,-7.077632651,0.436351288,-6.217446678,-0.462347799,-1.131051519,25.5210707,38.90539679,18.60947006,19.04834525,5.935152542,-1.182434149,-4.691267351,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032,7908.1,7908.1,1,entry_CORE123_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.255760079,17.41308416,5.21e-13,2890.205273,2844.945223,2.5e-10,2.46e-10,4037786879.0,4099228853.0,0.000214725,7.16e-05,16.69413306,1.366134907,0.052987173,2,1.8355480623291869,6.336378004794662,3.735371596120433,GAFF2_mod
a6e7f0fc-1d30-4e05-a091-83b5e1d53534,entry_CORE130_SC5_NON_LADDER,CH3,,[*]CCCCCc1cnc2nc3occ([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1cnc2nc3occ([*])n3c2c1,entry_CORE130_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.267,214.224,-1954117.296,-8.489635463,1.079063687,-0.173778788,-0.697202948,6.539883006,26.19404207,33.72879591,20.65453468,24.19879563,-5.100038352,-1.365182892,-0.249618765,33,10,998/998/998/998/998/998/998/998/998/998,998,0,7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998/7529.880999999998,7529.881,7529.881,1,entry_CORE130_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.217451319,17.7133429,8.66e-13,3218.024326,2986.447273,2.41e-10,2.24e-10,4151218777.0,4472992117.0,0.00047544,0.00015848,16.56962367,1.47224311,0.0264988,5,1.625943820427544,6.579237094832974,3.1159364171865174,GAFF2_mod
c0a319ba-776f-4b14-8ab1-f354b967159c,entry_CORE85_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1CNC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1CNC2CCC([*])N12,entry_CORE85_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.349,233.592,-1630124.703,-8.484147124,2.765157776,0.031609997,0.061018306,-0.690770746,24.79576372,29.49534467,23.13509671,21.75684978,-0.827011213,-1.2649524,-0.784765086,25,10,983/983/983/983/983/983/983/983/983/983,983,0,5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953/5238.794999999953,5238.795,5238.795,1,entry_CORE85_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.009224216,18.59047709,1.95e-12,4336.807924,3973.715293,3.35e-10,3.07e-10,2988535726.0,3261581876.0,0.000639202,0.000213067,21.2628249,1.168290708,0.038736207,7,1.5179045076314024,0.6941805594417393,2.47232480228773,GAFF2_mod
ed982b55-2d8b-461a-b15b-dc49be36cde4,entry_CORE133_SC2_NON_LADDER,CH3,,[*]CCc1cnc2c(c1)[nH]c1cc([*])cnc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1cnc2c(c1)[nH]c1cc([*])cnc12,entry_CORE133_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.225,181.712,-1650175.831,-8.434149406,0.545496567,-1.192719686,3.071815554,-4.385817083,25.11167104,38.50514008,17.33324697,19.49662605,3.383180105,0.642023033,-4.095830823,41,10,992/992/992/992/992/992/992/992/992/992,992,0,8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024/8034.295000000024,8034.295,8034.295,1,entry_CORE133_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.210832809,24.11509294,4.9e-13,2947.28215,2764.379363,4.19e-10,3.92e-10,2417661120.0,2573506004.0,0.000553858,0.000184619,31.92947208,1.408182507,0.053992776,2,1.7150485714502535,5.485801904252732,3.349574109433555,GAFF2_mod
bcedae4f-27f7-4e84-8a31-0e9eff0b1afb,entry_CORE118_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2c(c1)[nH]c1oc([*])cc12,entry_CORE118_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.318,239.128,-1973119.54,-7.554769649,1.838694459,-0.727044042,0.748875957,-0.107388193,29.27530309,33.95458783,32.23617125,21.6351502,5.449379228,-4.583500351,-1.67837216,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998,6730.974,6730.974,1,entry_CORE118_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.160218133,21.69557363,1.8e-12,3439.268554,3275.663548,2.51e-10,2.39e-10,3987940056.0,4186991184.0,0.000398156,0.000132719,31.29056288,1.275735941,0.057736773,6,1.6349404324554426,1.0492571000361013,2.94876615867759,GAFF2_mod
ac0f883d-b4f2-4f32-a432-066119439ddb,entry_CORE161_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc(Nc2cc([*])c[nH]2)cn1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc(Nc2cc([*])c[nH]2)cn1,entry_CORE161_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,255.365,265.432,-2069541.381,-8.168159567,1.478244398,-1.737050484,1.912449862,-1.237193833,31.37134269,33.19554118,25.813313,35.1051739,-1.691380999,-2.703855901,2.988919759,25,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6414.194999999981/6414.194999999981/6414.194999999981/6414.194999999981/6414.194999999981/6414.194999999981/6414.194999999981/6414.194999999981/6414.194999999981/6414.194999999981,6414.195,6414.195,1,entry_CORE161_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.109024968,22.22167242,9.46e-13,3878.006622,3546.104414,2.88e-10,2.63e-10,3471808278.0,3796187213.0,0.000594265,0.000198088,31.14192353,1.605707877,0.050961816,7,1.6034125130671684,2.8645169643487334,3.1766395640603724,GAFF2_mod
4a4acb76-ccb2-4c62-8687-93036a672a9f,entry_CORE144_SC6_NON_LADDER,CH3,,[*]CCCCCCc1coc2c1Cc1nc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1coc2c1Cc1nc([*])ccc1C2,entry_CORE144_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,255.904,-2076430.011,-8.293801757,1.272945952,0.609193531,-0.873218435,-0.419089156,29.96590291,32.62179636,25.2188878,32.05702457,-4.323569098,3.028991193,0.069142227,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE144_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.107379777,19.29030473,5.29e-13,3410.784041,3274.652221,2.56e-10,2.46e-10,3900822962.0,4062978902.0,0.000359062,0.000119687,22.6952829,1.077246195,0.027967393,6,1.5749105372898233,1.144230271454522,2.55758939546652,GAFF2_mod
32c6d935-7fe0-42fd-96f5-c87d4d55dd12,entry_CORE97_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2nc3occ([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2nc3occ([*])c3cc2c1,entry_CORE97_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.356,266.088,-2176565.181,-8.265908004,0.145934593,1.316454272,-2.028848093,1.562031984,33.18428885,34.9831152,37.40958868,27.16016268,7.710713104,6.043947133,3.852814554,25,10,983/983/983/983/983/983/983/983/983/983,983,0,6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975/6663.9699999999975,6663.97,6663.97,1,entry_CORE97_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.122557872,23.62942593,3.32e-12,3377.233402,3137.662516,3.83e-10,3.55e-10,2640476265.0,2838631306.0,0.000583945,0.000194648,30.02860112,1.130017273,0.075968986,7,1.6262945204619905,2.8791006154311045,2.774851140284696,GAFF2_mod
050f1b68-954c-4bee-b15b-5df72208651a,entry_CORE123_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2oc3ccc([*])c3c2[nH]1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2oc3ccc([*])c3c2[nH]1,entry_CORE123_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.318,238.912,-1973024.626,-7.031380206,0.467622365,-4.913764566,1.256474376,-3.814835354,32.01811523,33.42066792,20.68501021,41.94866756,-3.839771687,7.546643527,-0.506167787,28,10,988/988/988/988/988/988/988/988/988/988,988,0,6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998/6730.973999999998,6730.974,6730.974,1,entry_CORE123_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.170130365,19.92594113,1.82e-12,3565.379588,3196.280775,3.2e-10,2.87e-10,3160235566.0,3517913082.0,0.000677625,0.000225875,23.96507256,1.479931394,0.047369362,6,1.7198577124790302,6.346398888011222,3.437841945173602,GAFF2_mod
c38a2379-91b8-4487-b4be-70469940067e,entry_CORE6_SC3_NON_LADDER,CH3,,[*]CCCC1CNCC([*])C1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1CNCC([*])C1,entry_CORE6_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,125.215,146.728,-971547.8824,-8.49779644,2.879946118,-0.657367525,-0.979260716,0.397578198,15.26979435,17.93691438,14.5902065,13.28226218,-0.301214924,0.315499905,0.15249309,41,10,992/992/992/992/992/992/992/992/992/992,992,0,5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955/5163.884999999955,5163.885,5163.885,1,entry_CORE6_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.003390134,20.53094258,2.25e-12,4615.216924,4192.81549,2.98e-10,2.7e-10,3361044780.0,3699184595.0,0.000647847,0.000215949,19.33013459,1.754154634,0.035428914,3,1.5295178314375215,1.2446493628128308,3.093579430685338,GAFF2_mod
0f699e53-a3da-43fd-a99d-dbccefb489b9,entry_CORE31_SC1_NON_LADDER,CH3,,[*]Cc1ccc2ncc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2ncc([*])nn12,entry_CORE31_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.138,121.416,-1143163.203,-7.966865143,0.181379723,-0.217513037,-1.385630512,-0.018417888,15.78570891,21.34084059,17.04499661,8.971289537,-2.410426771,0.287864707,0.013635926,66,10,998/998/998/998/998/998/998/998/998/998,998,0,8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013,8685.178,8685.178,1,entry_CORE31_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.283842403,21.00837775,4.97e-13,2680.871446,2601.975337,2.15e-10,2.09e-10,4648391057.0,4789169285.0,0.000269166,8.97e-05,29.045037,1.086467673,0.019451883,1,1.7078482881979986,1.4027198778261918,3.003213448500834,GAFF2_mod
1e0c2131-9f21-4f9d-a847-2558db515e5f,entry_CORE80_SC5_NON_LADDER,CH3,,[*]CCCCCC1COC2OCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCC1COC2OCC([*])C12,entry_CORE80_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.263,193.24,-1527882.113,-9.314540447,2.715698435,3.032621228,1.330454513,1.161570459,19.90738637,22.92850404,20.11948977,16.67416532,-0.135247992,-0.091996329,0.013380364,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,5862.4859999999635/5862.4859999999635/5862.4859999999635/5862.4859999999635/5862.4859999999635/5862.4859999999635/5862.4859999999635/5862.4859999999635/5862.4859999999635/5862.4859999999635,5862.486,5862.486,1,entry_CORE80_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.080851633,18.43949878,1.36e-12,3831.277457,3539.668067,2.87e-10,2.65e-10,3486416798.0,3772803336.0,0.000548265,0.000182755,17.28109165,1.721433833,0.044292629,5,1.5074060662076105,3.5094368002429914,2.993706881439503,GAFF2_mod
84e4955c-85c4-44d1-95f3-fef3384df2b6,entry_CORE113_SC3_NON_LADDER,CH3,,[*]CCCc1ccc2[nH]c3ncc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1ccc2[nH]c3ncc([*])nc3c2n1,entry_CORE113_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.24,194.048,-1795593.337,-8.636524448,0.101660227,-0.090651678,-2.497476405,-2.12674231,25.98850087,35.66641635,20.58789884,21.71118744,-2.056124328,5.96192434,4.23009642,38,10,996/996/996/996/996/996/996/996/996/996,996,0,8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008/8019.190000000008,8019.19,8019.19,1,entry_CORE113_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.233919844,18.71372289,5.88e-13,2932.487458,2799.243232,2.33e-10,2.22e-10,4292257797.0,4496515683.0,0.00035697,0.00011899,19.56613278,1.299584753,0.023956539,3,1.6959253872533882,3.2815604479271863,3.1757476721305546,GAFF2_mod
d828d824-0e3a-429b-9d2c-b5b9ffe702b5,entry_CORE27_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2ccc([*])cc2c1,entry_CORE27_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.254,189.912,-1468949.718,-8.649920179,0.534731045,-0.816586524,0.201375255,-1.985214956,24.1444319,31.84912539,18.41893328,22.16523704,4.869314825,0.479323263,-1.4507093,37,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6810.468000000008/6810.468000000008/6810.468000000008/6810.468000000008/6810.468000000008/6810.468000000008/6810.468000000008/6810.468000000008/6810.468000000008/6810.468000000008,6810.468,6810.468,1,entry_CORE27_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.097226596,21.9450752,8.93e-13,3212.9756,3108.775179,2.52e-10,2.44e-10,3964496651.0,4096485443.0,0.000308791,0.00010293,23.35296236,1.111533659,0.035459244,4,1.649833728291473,2.1560250383589703,2.833484990008142,GAFF2_mod
ebc4bc23-8e30-40e8-be75-269a6fa4eefa,entry_CORE119_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE119_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.345,256.064,-2076399.313,-7.598272057,1.726758324,-1.570081348,0.281234713,-1.074150519,31.26134635,36.52482624,31.91944322,25.3397696,3.614350209,6.55154177,3.649657399,26,10,996/996/996/996/996/996/996/996/996/996,996,0,6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996/6617.039999999996,6617.04,6617.04,1,entry_CORE119_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.138708125,20.38800881,1.57e-12,3570.280956,3299.316862,2.91e-10,2.69e-10,3435306779.0,3716716129.0,0.00054627,0.00018209,31.41277382,1.239445777,0.058195449,7,1.6270079195401765,1.9230308735435473,2.886600547246454,GAFF2_mod
58d9a897-1bf3-47f6-81da-9de3fc7217f8,entry_CORE13_SC4_NON_LADDER,CH3,,[*]CCCCc1coc2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1coc2ccc([*])nc12,entry_CORE13_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,173.215,171.768,-1463112.429,-8.753867885,0.976836209,-0.005329625,0.101169012,0.931477605,20.45741381,27.78910513,13.22169664,20.36143964,0.238598907,0.948999441,0.787137166,41,10,992/992/992/992/992/992/992/992/992/992,992,0,7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003/7131.885000000003,7131.885,7131.885,1,entry_CORE13_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.164806253,18.02476652,1.08e-12,3343.210343,2978.180225,3.58e-10,3.19e-10,2797251542.0,3139461715.0,0.000711849,0.000237283,16.64410046,1.101575912,0.06316732,4,1.610696595345479,0.9369707052561637,2.695919434257518,GAFF2_mod
bee8a5b2-4847-4acc-b653-1d97767c09dc,entry_CORE135_SC1_NON_LADDER,CH3,,[*]Cc1ccc2cn3ccc([*])cc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2cn3ccc([*])cc3c2n1,entry_CORE135_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,168.992,-1504703.143,-7.051151503,0.793104582,-1.467970103,-1.750558873,0.037381149,24.95444131,37.81039989,24.3747975,12.67812653,-2.520675886,-1.66819573,0.536034129,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004/8139.52000000004,8139.52,8139.52,1,entry_CORE135_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.224030318,20.38845511,2.9e-13,2860.186674,2844.266082,2.11e-10,2.1e-10,4739523382.0,4766080523.0,0.000115974,3.87e-05,25.36377073,1.295878951,0.042574846,1,1.8002100462764725,2.28490479920749,3.536635161714739,GAFF2_mod
daf88b40-8cd2-42ae-9996-0be20d987146,entry_CORE93_SC4_NON_LADDER,CH3,,[*]CCCCc1cnn2cc3ncc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnn2cc3ncc([*])cc3nc12,entry_CORE93_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,224.267,211.424,-1898756.88,-7.932752162,-0.651134274,-0.811951354,1.201768082,1.704715536,28.20692078,35.48986654,23.68065913,25.45023666,-7.91509328,-2.126996903,6.490602649,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004/7655.148000000004,7655.148,7655.148,1,entry_CORE93_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.224569073,20.13074073,8.26e-13,3175.417907,2883.400966,3.23e-10,2.93e-10,3104128581.0,3416740137.0,0.00061824,0.00020608,24.38287944,1.207853277,0.064291255,4,1.7047367563883002,2.2382061082161666,3.113980685581303,GAFF2_mod
a6d3a25d-742c-401c-807c-a3e056a665f5,entry_CORE33_SC3_NON_LADDER,CH3,,[*]CCCc1c[nH]c2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1c[nH]c2ncc([*])cc12,entry_CORE33_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.204,158.576,-1307711.42,-8.154236258,1.245084489,-1.420942336,-0.776323936,0.539502562,19.33870425,22.48827147,15.41629792,20.11154335,3.31818307,-0.591684886,-3.216075446,45,10,998/998/998/998/998/998/998/998/998/998,998,0,7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002/7149.250000000002,7149.25,7149.25,1,entry_CORE33_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.195999553,18.5104344,5.34e-13,3353.470581,3172.977412,2.47e-10,2.33e-10,4077957609.0,4306638809.0,0.000419959,0.000139986,18.84667752,1.282902663,0.065657677,3,1.6591518177477713,1.7066982715899823,3.0356874173357333,GAFF2_mod
18d28e80-9269-4e92-ad4c-5126d048b9a0,entry_CORE161_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc(Nc2cc([*])c[nH]2)cn1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc(Nc2cc([*])c[nH]2)cn1,entry_CORE161_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,213.284,215.12,-1759725.532,-8.180732219,1.511923493,-2.483604215,-0.51859288,0.76019012,26.0683208,33.86144304,21.0371511,23.30636827,-1.837059409,-1.064613963,0.23416001,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989/6855.157999999989,6855.158,6855.158,1,entry_CORE161_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.174795679,22.61909273,1.13e-12,3416.303795,3244.220349,2.15e-10,2.04e-10,4657238889.0,4902423113.0,0.000378983,0.000126328,24.10217864,1.568270862,0.055744921,4,1.6442990030010127,2.6486067074026063,3.271990073270125,GAFF2_mod
b544f8f4-1e42-4362-96c4-c40b2d15b32b,entry_CORE145_SC1_NON_LADDER,CH3,,[*]Cc1coc2c1Cc1cc([*])cnc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2c1Cc1cc([*])cnc1C2,entry_CORE145_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,171.8,-1560066.489,-8.302517166,1.274974657,-0.804726648,2.661637537,0.487236281,21.00353864,27.68083708,22.12663184,13.203147,0.819510256,0.575388664,1.789853097,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033/7908.100000000033,7908.1,7908.1,1,entry_CORE145_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.191278119,20.1592058,1.3e-12,3184.788712,2898.644328,3.85e-10,3.5e-10,2598913314.0,2854997290.0,0.00066049,0.000220163,22.7058012,1.1403626,0.047460597,1,1.6052091451079684,2.8229946067768976,2.717058999538255,GAFF2_mod
c5997e1f-13bb-4031-b9ce-05e0d299691f,entry_CORE19_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2ccc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2ccc([*])nc12,entry_CORE19_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.15,124.76,-1101148.08,-8.200496108,1.272849311,0.14816904,3.675989211,-0.116499052,15.87694389,20.94425281,17.31248036,9.374098502,-1.296805707,0.406581636,-0.266047418,62,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024/8099.370000000024,8099.37,8099.37,1,entry_CORE19_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.255091932,20.56354976,4.14e-13,2763.172809,2730.004703,2e-10,1.97e-10,5012610252.0,5073404662.0,0.000165672,5.52e-05,27.05395521,1.574718944,0.023462402,1,1.6993428833805317,3.6808182205753956,3.46248517929606,GAFF2_mod
b4108f69-b951-46be-af24-f9c117c2e3c9,entry_CORE132_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE132_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,157.176,141.024,-1346261.314,-6.932229246,2.279121524,0.770234341,-1.727845039,2.449765299,17.56370706,22.40111257,19.35194747,10.93806113,1.255747488,0.281555608,0.376455424,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014/8203.222000000014,8203.222,8203.222,1,entry_CORE132_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.420084886,15.5353357,4.13e-13,3033.011761,3030.513395,1.3e-10,1.3e-10,7665903153.0,7672188404.0,-1.1e-05,-3.65e-06,14.55061444,1.646941849,0.037186251,1,1.7327686674619678,3.095167110034154,3.6494291039379236,GAFF2_mod
a57502ff-23d9-468f-a25c-f2750f1ab760,entry_CORE33_SC4_NON_LADDER,CH3,,[*]CCCCc1c[nH]c2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1c[nH]c2ncc([*])cc12,entry_CORE33_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.231,175.32,-1410984.075,-8.153871549,1.243757261,1.18918217,-0.793569521,-0.775286671,21.16147992,23.51219555,23.11660901,16.85563521,-1.071722136,-3.533100622,1.888380471,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996/6919.309999999996,6919.31,6919.31,1,entry_CORE33_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.161978951,17.89295027,1.32e-12,3882.812763,3411.269675,2.67e-10,2.34e-10,3780618525.0,4287413448.0,0.0006946,0.000231533,14.88372304,1.305203663,0.070368117,4,1.6396744970450856,1.6263382920955716,2.9937361192600545,GAFF2_mod
3a344a85-f4c5-4774-925b-137f1cd022a1,entry_CORE96_SC2_NON_LADDER,CH3,,[*]CCc1ccc2cn3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2cn3ncc([*])c3cc2c1,entry_CORE96_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.237,186.176,-1607947.077,-7.30949787,0.108492339,2.781987307,-0.71291162,-0.151079841,26.986545,42.24199636,23.48270819,15.23493045,1.57264863,-3.311293244,-2.348605873,40,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029/7799.550000000029,7799.55,7799.55,1,entry_CORE96_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.208107068,17.71809528,1.32e-13,2940.372989,2887.881561,2.01e-10,1.98e-10,4965715879.0,5055944290.0,0.000206404,6.88e-05,20.25101123,1.280046298,0.042593434,2,1.789691704930799,2.8758514343749964,3.48304269669811,GAFF2_mod
da93a74f-fb6a-4ae8-88ba-f4ce35cc082d,entry_CORE48_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2[nH]cc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2[nH]cc([*])c12,entry_CORE48_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,118.139,114.44,-1000956.743,-7.360786848,2.621783765,1.871343125,2.544689298,-0.028699955,14.01561632,17.42848685,15.47353367,9.14482843,-1.145831273,0.343045781,-0.614536466,66,10,998/998/998/998/998/998/998/998/998/998,998,0,7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115/7827.2440000000115,7827.244,7827.244,1,entry_CORE48_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.360824715,15.79334306,7.03e-13,3886.542166,3513.709924,1.56e-10,1.41e-10,6457796970.0,7126277231.0,0.000508586,0.000169529,12.23234758,1.697773233,0.040743575,1,1.749614746273685,3.1588276942969684,3.7589249933783315,GAFF2_mod
6f824525-48f1-4718-a6b9-60cc3b5a26ca,entry_CORE119_SC2_NON_LADDER,CH3,,[*]CCc1ccc2c(c1)oc1[nH]c([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCc1ccc2c(c1)oc1[nH]c([*])cc12,entry_CORE119_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.21,172.136,-1560034.7,-7.585021753,1.818274115,1.333348847,0.823032812,-0.618849553,22.59670676,33.26814162,19.74284925,14.77912941,-1.010699853,-2.622797752,-2.326418742,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032/7908.100000000032,7908.1,7908.1,1,entry_CORE119_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.262167424,21.3840006,2.02e-13,2963.425429,2862.999262,2.23e-10,2.15e-10,4501684807.0,4658895982.0,0.000306205,0.000102068,25.1258048,1.35509045,0.067144303,2,1.71459493102402,1.6846889703067316,3.294926227493264,GAFF2_mod
051b4e0a-9ecf-4bdb-afaf-935b96b8d339,entry_CORE170_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2c(c1)Cc1cc([*])ccc1C2,entry_CORE170_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,234.342,244.016,-1833604.224,-8.680771818,1.703765871,-0.089633491,-0.250444731,0.078679551,30.65648109,36.82500084,26.30941088,28.83503155,4.792740564,0.039052464,3.056102356,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,6591.646000000007/6591.646000000007/6591.646000000007/6591.646000000007/6591.646000000007/6591.646000000007/6591.646000000007/6591.646000000007/6591.646000000007/6591.646000000007,6591.646,6591.646,1,entry_CORE170_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.073397923,22.15352371,9.09e-13,3413.614254,3253.046864,3.02e-10,2.88e-10,3331200390.0,3494108623.0,0.00041563,0.000138543,23.9687559,1.04716492,0.105038101,4,1.6265119531453485,0.2773935791255288,2.692706053724696,GAFF2_mod
883984f9-1a3f-4946-aee9-c2ca42ac2b3d,entry_CORE39_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]c2ncc([*])nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]c2ncc([*])nc12,entry_CORE39_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.3,221.136,-1762925.972,-8.539660726,0.606597278,-0.754266177,-0.246365822,2.067016779,25.23748264,22.92726402,27.60554994,25.17963396,-2.336824547,-1.49388136,-3.439480606,30,10,998/998/998/998/998/998/998/998/998/998,998,0,6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998/6489.06999999998,6489.07,6489.07,1,entry_CORE39_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.112276597,18.90981658,1.97e-12,3867.486223,3601.775094,2.76e-10,2.57e-10,3631203035.0,3895003649.0,0.000518244,0.000172748,17.39826311,1.250041691,0.024535894,7,1.5716947753389006,2.214084900965513,2.720266157827597,GAFF2_mod
3b118e23-5a64-446a-9a31-547456818c46,entry_CORE96_SC1_NON_LADDER,CH3,,[*]Cc1ccc2cn3ncc([*])c3cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2cn3ncc([*])c3cc2c1,entry_CORE96_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,169.336,-1504674.866,-7.312753592,0.128222599,-2.663890595,-1.016197224,0.282550369,24.97864575,39.46816703,22.37178223,13.09598798,0.128156196,-3.793140146,0.881907969,45,10,998/998/998/998/998/998/998/998/998/998,998,0,8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041/8139.520000000041,8139.52,8139.52,1,entry_CORE96_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.217670031,18.83145183,7.75e-13,2778.115016,2745.396411,2.77e-10,2.73e-10,3631253298.0,3675234931.0,0.000189983,6.33e-05,13.63215871,1.26638032,0.031943378,1,1.7956183872866174,2.8651011520043745,3.4906257127617923,GAFF2_mod
69e77c4a-9fcb-47e9-8945-b6edda544421,entry_CORE87_SC5_NON_LADDER,CH3,,[*]CCCCCc1coc2cc3[nH]cc([*])[nH]c3cc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCc1coc2cc3[nH]cc([*])[nH]c3cc2o1,entry_CORE87_SC5_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,256.305,242.392,-2212759.158,-6.630881367,1.796578683,-0.010463969,0.613027362,0.605263033,29.18495169,35.23281963,32.38163093,19.94040452,-3.628574213,-2.791223028,-0.664985836,28,10,988/988/988/988/988/988/988/988/988/988,988,0,7206.609999999993/7206.609999999993/7206.609999999993/7206.609999999993/7206.609999999993/7206.609999999993/7206.609999999993/7206.609999999993/7206.609999999993/7206.609999999993,7206.61,7206.61,1,entry_CORE87_SC5_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.231480807,22.05429949,6.87e-13,3050.393957,2953.202185,2.07e-10,2.01e-10,4825068734.0,4983915331.0,0.000287213,9.57e-05,20.12264518,1.270858844,0.056390867,5,1.6254248986902189,0.8615424425553688,2.9128649452821085,GAFF2_mod
5004ac5c-68ed-4431-84e4-c7ad0356dc01,entry_CORE30_SC0_NON_LADDER,CH3,,[*]c1ccc2ccc([*])nn12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2ccc([*])nn12,entry_CORE30_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,116.123,109.184,-997756.936,-7.89863667,0.704496021,-1.020325054,-1.330333496,-0.137054508,14.38200206,20.64438977,14.17408507,8.327531334,0.225933453,-0.680835379,0.870380088,76,10,996/996/996/996/996/996/996/996/996/996,996,0,8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042/8855.418000000042,8855.418,8855.418,1,entry_CORE30_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.27348384,23.01105681,-1.99e-14,2608.107925,2592.730945,2.72e-10,2.7e-10,3679563246.0,3701406773.0,0.000133027,4.43e-05,38.26735236,1.139222248,0.112152332,0,1.7269217214716235,1.6821517067621476,3.121480880090515,GAFF2_mod
2dcd0193-1b3c-49d1-9ee1-417b47d5ea43,entry_CORE59_SC3_NON_LADDER,CH3,,[*]CCCC1COC2NCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCC1COC2NCC([*])C12,entry_CORE59_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,153.225,163.256,-1269167.219,-8.828275113,2.770022987,0.701589859,1.82390667,1.623138548,16.95585537,19.40981086,17.1198907,14.33786457,-0.129977979,0.205281046,-0.174984087,38,10,996/996/996/996/996/996/996/996/996/996,996,0,5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963/5852.619999999963,5852.62,5852.62,1,entry_CORE59_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.095827177,16.27800633,5.06e-13,3695.283179,3611.752474,2.12e-10,2.07e-10,4716452878.0,4825585782.0,0.000254044,8.47e-05,13.93766373,1.310988204,0.020785548,3,1.5238469291515873,2.540362694011561,2.633097667484723,GAFF2_mod
c604fdd5-233d-4d9d-b3f3-822cbda2bf47,entry_CORE111_SC1_NON_LADDER,CH3,,[*]Cc1ccc2[nH]c3ccc([*])cc3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2[nH]c3ccc([*])cc3c2c1,entry_CORE111_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,179.222,172.64,-1462662.411,-7.764602901,1.089279513,0.096217943,-1.495169405,0.084105943,24.42718935,35.84644546,24.43812712,12.99699547,2.403685362,1.359173378,-0.495957259,43,10,997/997/997/997/997/997/997/997/997/997,997,0,7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044/7736.616000000044,7736.616,7736.616,1,entry_CORE111_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.17111275,20.16081923,4.44e-13,2931.568324,2853.962657,3.09e-10,3.01e-10,3237442569.0,3325458169.0,0.000305616,0.000101872,21.44567545,1.234716213,0.026627668,1,1.7384258326010082,1.5006209554218295,3.2568405884545086,GAFF2_mod
57a61d97-5dbe-49cc-9b9d-1aa1b6032413,entry_CORE45_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1con2ncc([*])c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1con2ncc([*])c12,entry_CORE45_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,204.273,208.928,-1714729.485,-8.481745675,1.699347595,-0.686516696,-2.871431649,-1.955787604,22.46495479,21.01256154,23.37947543,23.00282741,0.649973191,1.838846896,1.483133276,32,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978/6566.805999999978,6566.806,6566.806,1,entry_CORE45_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.128978407,17.19777814,2.62e-12,3746.711762,3256.149219,4.01e-10,3.49e-10,2491537658.0,2866603857.0,0.000859278,0.000286426,15.88812651,1.453046729,0.028804344,7,1.538854958313512,3.5414022703903147,2.8211213117260807,GAFF2_mod
ccd42915-fbf0-4f3f-be79-fb6b78aa2534,entry_CORE5_SC7_NON_LADDER,CH3,,[*]CCCCCCCC1CCCC([*])C1,1,,1000,10,0.05,300,1,atactic,syndiotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCC1CCCC([*])C1,entry_CORE5_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.335,217.944,-1342534.713,-10.30508933,2.998391407,-0.043419483,-0.085122784,0.039135067,23.07768694,28.64499095,21.1503615,19.43770837,0.221594682,-0.484605907,0.389065774,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,4899.114999999951/4899.114999999951/4899.114999999951/4899.114999999951/4899.114999999951/4899.114999999951/4899.114999999951/4899.114999999951/4899.114999999951/4899.114999999951,4899.115,4899.115,1,entry_CORE5_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,0.901412809,19.67311223,7.49e-12,4587.542813,4188.983701,3.75e-10,3.42e-10,2672287411.0,2925634311.0,0.00066856,0.000222853,21.76114272,1.072941089,0.060364096,7,1.493734157691878,0.10326031826888989,2.3041828228554637,GAFF2_mod
93719687-748e-4094-9cfa-9046ec87d655,entry_CORE109_SC0_NON_LADDER,CH3,,[*]c1ccc2nn3ccc([*])nc3c2n1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]c1ccc2nn3ccc([*])nc3c2n1,entry_CORE109_SC0_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,168.159,144.36,-1485648.478,-8.190244022,0.156813425,1.964968263,-2.096593605,0.692402614,20.69795944,32.63069017,18.53329758,10.92989059,0.061669198,0.64110328,-2.5312686,58,10,994/994/994/994/994/994/994/994/994/994,994,0,9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038/9783.292000000038,9783.292,9783.292,1,entry_CORE109_SC0_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.276790221,19.18353833,9.76e-13,2481.278183,2435.101446,4.5e-10,4.43e-10,2271062245.0,2319606177.0,0.000260109,8.67e-05,18.97746909,1.268095814,0.04439446,0,1.7234922928116514,2.955710811124486,3.2385214973811633,GAFF2_mod
2c41abeb-3ab7-4d59-a48f-4bb8c9742e36,entry_CORE167_SC7_NON_LADDER,CH3,,[*]CCCCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCCc1c[nH]c2[nH]c3[nH]cc([*])c3c12,entry_CORE167_SC7_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,241.338,244.36,-1966187.904,-7.064509203,2.427191556,0.117425445,3.06384656,1.95049013,28.27497118,27.2348418,29.45964752,28.13042423,3.893290029,-2.849509566,0.04122179,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983/6546.195999999983,6546.196,6546.196,1,entry_CORE167_SC7_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.191610383,17.20518956,9.62e-13,3644.854954,3328.721404,2.51e-10,2.29e-10,3985273306.0,4362635766.0,0.000560934,0.000186978,14.69467345,1.657088054,0.050642577,7,1.6219840653256976,3.6339174764411886,3.287920362170477,GAFF2_mod
0c879d45-fb05-491d-8148-6afa85604dd2,entry_CORE84_SC2_NON_LADDER,CH3,,[*]CCC1COC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCC1COC2CCC([*])N12,entry_CORE84_SC2_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,139.198,146.368,-1165943.318,-9.077910558,2.820199043,0.966574296,0.676422146,-0.324951252,14.94018075,16.60272985,14.59648546,13.62132693,-0.521520096,-0.490332835,-0.548197636,43,10,997/997/997/997/997/997/997/997/997/997,997,0,6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963/6015.583999999963,6015.584,6015.584,1,entry_CORE84_SC2_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.110621413,16.23047001,1.28e-12,3697.14452,3480.510393,2.9e-10,2.73e-10,3452231726.0,3666430798.0,0.000481318,0.000160439,13.04027219,1.23804358,0.037136503,2,1.5132689706842648,1.223685460183093,2.5280265576358145,GAFF2_mod
46f94d4d-1393-4965-b997-e303549204c7,entry_CORE122_SC4_NON_LADDER,CH3,,[*]CCCCc1ccc2[nH]c3ncc([*])n3c2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1ccc2[nH]c3ncc([*])n3c2c1,entry_CORE122_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.268,205.04,-1756594.363,-7.83613839,1.404456597,-2.765082572,0.201288651,-1.436643222,25.92901778,32.84112357,22.55740858,22.3885212,-2.710807847,5.379971843,2.734552064,34,10,994/994/994/994/994/994/994/994/994/994,994,0,7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999/7213.181999999999,7213.182,7213.182,1,entry_CORE122_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.201334608,18.96862308,8.89e-13,3037.135786,2960.325217,2.09e-10,2.03e-10,4791775429.0,4916151719.0,0.000253193,8.44e-05,19.6856407,1.206462912,0.074154953,4,1.6662840999629558,3.122521817108421,2.9829656137893577,GAFF2_mod
29ad8473-d811-4b08-b42a-71468147766a,entry_CORE87_SC1_NON_LADDER,CH3,,[*]Cc1coc2cc3[nH]cc([*])[nH]c3cc2o1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1coc2cc3[nH]cc([*])[nH]c3cc2o1,entry_CORE87_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,200.197,175.304,-1799668.841,-6.516652606,2.01310552,-0.048673138,0.539998203,1.595898091,22.32579282,30.82986974,20.45115601,15.69635271,-2.097337719,-1.890380971,-3.898642478,43,10,997/997/997/997/997/997/997/997/997/997,997,0,8638.541000000021/8638.541000000021/8638.541000000021/8638.541000000021/8638.541000000021/8638.541000000021/8638.541000000021/8638.541000000021/8638.541000000021/8638.541000000021,8638.541,8638.541,1,entry_CORE87_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.342502469,23.9374148,1.36e-12,2651.710082,2539.975863,3.29e-10,3.15e-10,3038553594.0,3172185316.0,0.000405294,0.000135098,23.75282779,1.317682962,0.078685955,1,1.6794451246091222,1.6854844557169433,3.13821888857335,GAFF2_mod
6310e3fa-2c0d-4430-8f38-df520b13bded,entry_CORE139_SC3_NON_LADDER,CH3,,[*]CCCc1cnc2c(c1)Cc1cc([*])ccc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCc1cnc2c(c1)Cc1cc([*])ccc1C2,entry_CORE139_SC3_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.303,223.064,-1772465.912,-8.918289448,1.31343733,0.32070032,-1.379582825,-1.596734824,28.14866872,36.04188394,22.91087835,25.49324388,-3.077862678,1.318079836,2.999197266,31,10,1000/1000/1000/1000/1000/1000/1000/1000/1000/1000,1000,0,6890.463000000014/6890.463000000014/6890.463000000014/6890.463000000014/6890.463000000014/6890.463000000014/6890.463000000014/6890.463000000014/6890.463000000014/6890.463000000014,6890.463,6890.463,1,entry_CORE139_SC3_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.104754957,23.03597456,9.12e-13,3282.142506,3181.256404,2.45e-10,2.37e-10,4087122425.0,4215888446.0,0.000300743,0.000100248,38.39211818,1.08223141,0.026422028,3,1.6270598437330908,2.1343991108640843,2.7295551450887494,GAFF2_mod
d04d8ea4-5853-4b53-bb46-468254fb786d,entry_CORE85_SC6_NON_LADDER,CH3,,[*]CCCCCCC1CNC2CCC([*])N12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCC1CNC2CCC([*])N12,entry_CORE85_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.322,217.04,-1526854.311,-8.356840199,2.609503092,0.579902761,1.178701547,-0.702474224,22.88816423,26.15994744,22.58647627,19.91806897,0.741940494,0.5048421,0.808651552,28,10,1016/1016/1016/1016/1016/1016/1016/1016/1016/1016,1016,0,5471.085999999957/5471.085999999957/5471.085999999957/5471.085999999957/5471.085999999957/5471.085999999957/5471.085999999957/5471.085999999957/5471.085999999957/5471.085999999957,5471.086,5471.086,1,entry_CORE85_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.022579825,18.32614404,1.74e-12,4496.067677,4136.602098,3.11e-10,2.86e-10,3218082052.0,3497470613.0,0.00061673,0.000205577,22.3918713,1.18255198,0.046208161,6,1.5196285435872625,1.489662574041524,2.4918228904851447,GAFF2_mod
3a36778c-adb4-4a9d-9336-a2e9b90202a8,entry_CORE54_SC1_NON_LADDER,CH3,,[*]CC1CON2CCC([*])C12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CC1CON2CCC([*])C12,entry_CORE54_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,125.171,130.064,-1062548.864,-8.423656765,2.89035691,0.403311701,-2.05231491,-0.170528838,13.39447095,15.28900353,13.01754817,11.87686116,0.047633718,0.03640306,-0.40361708,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967/6288.619999999967,6288.62,6288.62,1,entry_CORE54_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125865631,17.10927838,9.52e-13,3319.149499,3224.030186,2.7e-10,2.62e-10,3735483835.0,3843603128.0,0.000309374,0.000103125,14.25946256,1.332646644,0.022564694,1,1.5198026857227362,2.098508256491132,2.642446847530042,GAFF2_mod
be72c23f-8880-40bc-83d9-44941b4210e9,entry_CORE17_SC4_NON_LADDER,CH3,,[*]CCCCc1cnc2ccc([*])nc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cnc2ccc([*])nc2c1,entry_CORE17_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,184.242,186.0,-1511079.873,-9.182582227,0.20640291,-0.581554402,0.107243436,-0.111761211,23.36165044,29.05532492,20.16312881,20.86649759,-6.363219125,2.407908598,1.113981802,38,10,996/996/996/996/996/996/996/996/996/996,996,0,7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005/7031.266000000005,7031.266,7031.266,1,entry_CORE17_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.127710451,20.48619981,1.04e-12,3255.737,3165.23654,2.45e-10,2.38e-10,4089767255.0,4206654973.0,0.000288242,9.61e-05,25.20925733,1.085397752,0.066857866,4,1.6409351819281166,0.6018282523568084,2.778066023289461,GAFF2_mod
c1bd05e9-d452-49f9-97d8-b4b40cb83273,entry_CORE92_SC6_NON_LADDER,CH3,,[*]CCCCCCc1ccc2cc3[nH]cc([*])cc3nc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCCCc1ccc2cc3[nH]cc([*])cc3nc12,entry_CORE92_SC6_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.345,253.224,-2020987.951,-6.531878212,-0.4991948,4.277253217,4.835565365,-1.430746542,35.88983659,32.65004068,50.05014416,24.96932493,8.280629515,-4.301773935,3.073177647,27,10,1007/1007/1007/1007/1007/1007/1007/1007/1007/1007,1007,0,6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385/6789.385,6789.385,6789.385,1,entry_CORE92_SC6_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.138076441,19.7504012,1.37e-12,3389.762287,3211.676945,2.64e-10,2.5e-10,3792517182.0,4002097062.0,0.000420796,0.000140265,28.43846377,1.299731471,0.091043155,6,1.760201908903681,6.612459689780301,3.398042231108162,GAFF2_mod
61aca309-c96b-427d-8bac-4a25e5446f87,entry_CORE34_SC1_NON_LADDER,CH3,,[*]Cc1cnn2ncc([*])cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1cnn2ncc([*])cc12,entry_CORE34_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.138,121.44,-1143145.668,-8.386203914,0.467583075,-0.175203847,-4.166160595,-0.190667944,15.27826198,20.8693899,16.06554829,8.899847762,-1.490319001,0.230307598,0.285363913,66,10,998/998/998/998/998/998/998/998/998/998,998,0,8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013/8685.178000000013,8685.178,8685.178,1,entry_CORE34_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.274764865,19.94539546,9.71e-13,2970.494539,2968.014689,2.49e-10,2.49e-10,4011668724.0,4015032007.0,4.79e-05,1.6e-05,27.04472595,1.33759514,0.033861169,1,1.6724958617896826,4.174199894135826,3.134837547703613,GAFF2_mod
8c9af92a-a5f7-4395-90f3-3214b35f8d78,entry_CORE115_SC1_NON_LADDER,CH3,,[*]Cc1c[nH]c2nc3occ([*])c3cc12,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1c[nH]c2nc3occ([*])c3cc12,entry_CORE115_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.171,150.92,-1498962.412,-7.972369181,0.960867575,-1.670502238,-1.22066563,0.143076596,20.08290804,29.42422556,19.64789569,11.17660285,-1.317085705,0.321574189,-1.182819006,52,10,996/996/996/996/996/996/996/996/996/996,996,0,8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004/8878.96200000004,8878.962,8878.962,1,entry_CORE115_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.350838595,18.19500781,6.21e-13,2670.662348,2640.227297,1.99e-10,1.96e-10,5037478994.0,5095688308.0,0.000164613,5.49e-05,19.88267741,1.304809146,0.050172356,1,1.7372246845110517,2.073902895448399,3.322758750474523,GAFF2_mod
2db25933-1c9d-46aa-bea9-8396039c2d51,entry_CORE2_SC4_NON_LADDER,CH3,,[*]CCCCc1cncc([*])n1,1,,1000,10,0.05,300,1,atactic,isotactic,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]CCCCc1cncc([*])n1,entry_CORE2_SC4_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,134.182,142.04,-1107447.829,-9.531777994,0.760672229,-0.488209554,-0.171513585,-0.210640734,15.85317476,18.49647517,13.7212331,15.34181601,2.23328472,-0.121863343,-0.516754762,50,10,1008/1008/1008/1008/1008/1008/1008/1008/1008/1008,1008,0,6739.169999999984/6739.169999999984/6739.169999999984/6739.169999999984/6739.169999999984/6739.169999999984/6739.169999999984/6739.169999999984/6739.169999999984/6739.169999999984,6739.17,6739.17,1,entry_CORE2_SC4_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.087527126,20.02696569,2.04e-12,3584.68388,3289.730088,3.06e-10,2.8e-10,3272014706.0,3565302286.0,0.000571561,0.00019052,13.25543066,1.083077537,0.032902206,4,1.5616135882108022,0.5586904306290649,2.521714535884617,GAFF2_mod
9c9c1b32-3772-4e04-a864-bd703a9391ed,entry_CORE26_SC1_NON_LADDER,CH3,,[*]Cc1ccc2ccc([*])cc2c1,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[*]Cc1ccc2ccc([*])cc2c1,entry_CORE26_SC1_NON_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,140.185,143.912,-1116999.007,-8.171694533,0.922661136,0.445401429,0.002697337,0.010658346,19.45631192,28.02038573,19.2475227,11.10102735,0.735039156,0.519511451,1.452827657,52,10,996/996/996/996/996/996/996/996/996/996,996,0,7319.690000000043/7319.690000000043/7319.690000000043/7319.690000000043/7319.690000000043/7319.690000000043/7319.690000000043/7319.690000000043/7319.690000000043/7319.690000000043,7319.69,7319.69,1,entry_CORE26_SC1_NON_LADDER_FUJIFILM_Misaki_Yonekawa1,1.104176266,21.43107142,8.56e-13,3018.584064,2964.487726,2.88e-10,2.82e-10,3476826329.0,3540243622.0,0.000239276,7.98e-05,26.26922718,1.050502817,0.034719477,1,1.7001751751984888,0.44553710162183946,2.941098443361212,GAFF2_mod