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
b8a35fd5-a0af-4a69-bfa2-1379652c6bba,CORE40_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2nc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])oc2nc([3*])c([2*])nc12,CORE40_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,228.295,235.064,-1918361.56,-8.713786147,0.461413076,-0.148859827,-1.51758879,-0.078583377,27.1854616,29.19483877,30.66440468,21.69714134,2.057004074,3.213622379,3.174265716,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6410.384109277986/6410.384109277986/6410.384109277986/6410.384109277986/6410.384109277986/6410.384109277986/6410.384109277986/6410.384109277986/6410.384109277986/6410.384109277986,6410.384109,6410.384109,1,CORE40_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.073237413,15.47525856,5.43e-13,3321.32093,3306.246674,3.66e-10,3.65e-10,2732650221.0,2745265334.0,0.000134576,4.49e-05,0,1.060711269,0.036500431,4,1.557978390896856,1.5268956515652463,2.4880079355015567,GAFF2_mod
b02631ef-7280-4d7d-a8d3-b7fc0a62c97a,CORE112_SC2_LADDER,CH3,,[1*]CCc1cc2c(nc1CC[4*])nn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2c(nc1CC[4*])nn1cc([3*])c([2*])cc21,CORE112_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.263,215.32,-1856652.362,-7.735105256,0.524706021,1.943150897,2.153605873,3.030995033,29.83229177,45.26975788,21.99556034,22.2315571,-2.131856371,1.931504657,4.784525438,32,10,900/900/900/900/900/900/900/900/900/900,900,0,7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014,7098.540109,7098.540109,1,CORE112_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.090995484,15.59172918,1.37e-12,2940.380918,2919.054061,3.88e-10,3.85e-10,2577911097.0,2596758258.0,0.000172954,5.77e-05,0,1.217491944,0.053503581,2,1.6643032730340581,4.195328897095276,2.9873973286318787,GAFF2_mod
fc2aa210-fe8e-4855-8255-a1ff7b50efd8,CORE10_SC3_LADDER,CH3,,[1*]CCCc1cc([2*])c([3*])cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc([2*])c([3*])cc1CCC[4*],CORE10_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.244,183.608,-1229750.333,-8.822930408,1.967124335,-0.205565967,-0.44129043,-0.008059378,20.97481612,22.29536461,23.60086797,17.02821578,1.08854889,2.527116619,-0.36989265,34,10,888/888/888/888/888/888/888/888/888/888,888,0,5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979,5398.420109,5398.420109,1,CORE10_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.959776229,17.97602917,4.09e-13,3575.735141,3525.958372,3.3e-10,3.26e-10,3026960542.0,3069730609.0,0.000229091,7.64e-05,0,1.020739784,0.102150135,3,1.554883580159124,0.4868876297175529,2.4384027318484556,GAFF2_mod
149a27a2-871c-4a80-9f1a-f4b57ea6c2df,CORE170_SC3_LADDER,CH3,,[1*]CCCc1cc2c(cc1CCC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2c(cc1CCC[4*])Cc1cc([3*])c([2*])cc1C2,CORE170_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,260.38,277.576,-2040157.293,-8.512745775,1.716941235,-0.481004348,0.112408589,-0.236354836,34.42176666,42.89248543,34.82297114,25.5498434,-1.706834397,3.091986518,0.906018092,23,10,924/924/924/924/924/924/924/924/924/924,924,0,6006.864109277996/6006.864109277996/6006.864109277996/6006.864109277996/6006.864109277996/6006.864109277996/6006.864109277996/6006.864109277996/6006.864109277996/6006.864109277996,6006.864109,6006.864109,1,CORE170_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.989892444,23.45732643,3.23e-13,3326.645917,3296.115021,4.47e-10,4.43e-10,2239304347.0,2260070127.0,0.000211892,7.06e-05,0,1.024467991,0.067552687,3,1.5742676402157159,0.5475988332497276,2.5027865940303586,GAFF2_mod
ebc295d5-b074-4f7f-87c3-b7b962b8a8fb,CORE104_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])nc1nc([3*])c([2*])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,[1*]CCc1nc2c(cc1CC[4*])nc1nc([3*])c([2*])nn12,CORE104_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.239,207.192,-1940901.059,-8.583370652,-0.565246108,-0.099656019,0.944635006,1.392845604,27.90886511,42.01019988,20.05463286,21.66176258,-2.521159915,2.209060868,4.298933387,34,10,888/888/888/888/888/888/888/888/888/888,888,0,7608.250109278006/7608.250109278006/7608.250109278006/7608.250109278006/7608.250109278006/7608.250109278006/7608.250109278006/7608.250109278006/7608.250109278006/7608.250109278006,7608.250109,7608.250109,1,CORE104_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185965004,15.93032074,7.25e-13,2637.227803,2625.884319,3.19e-10,3.17e-10,3139957345.0,3153532072.0,0.000118384,3.95e-05,0,1.08301485,0.063278832,2,1.6710507674982826,1.685907913637537,2.8754255175565997,GAFF2_mod
7189d5e4-71d8-4677-a287-7bff7eb97000,CORE87_SC2_LADDER,CH3,,[1*]CCc1oc2cc3[nH]c([2*])c([3*])[nH]c3cc2oc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1oc2cc3[nH]c([2*])c([3*])[nH]c3cc2oc1CC[4*],CORE87_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,240.262,225.376,-2109504.719,-6.503671187,2.041974686,0.346951821,0.038769127,-0.844609536,27.90725549,36.63238033,28.8276638,18.26172235,0.341026396,2.579763851,0.383243185,30,10,904/904/904/904/904/904/904/904/904/904,904,0,7225.984109278005/7225.984109278005/7225.984109278005/7225.984109278005/7225.984109278005/7225.984109278005/7225.984109278005/7225.984109278005/7225.984109278005/7225.984109278005,7225.984109,7225.984109,1,CORE87_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.188591941,22.23412543,4.62e-13,2868.744172,2836.79582,3.73e-10,3.69e-10,2679461959.0,2709631474.0,0.000217412,7.25e-05,0,1.246016589,0.136563306,2,1.6134022279284657,0.9139167793654374,2.8490833380845366,GAFF2_mod
e81efb3b-fbd1-4d59-857f-96ddc7bf38f7,CORE8_SC0_LADDER,CH3,,[1*]C1C([4*])OC([3*])C1[2*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([4*])OC([3*])C1[2*],CORE8_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,68.075,77.4,-610603.5315,-9.49421844,2.827844504,-0.67736736,-0.284517141,1.579168245,7.439527006,8.001224382,6.964685298,7.352671338,-0.206960938,0.206488474,-0.26598825,83,10,751/751/751/751/751/751/751/751/751/751,751,0,5668.349109277984/5668.349109277984/5668.349109277984/5668.349109277984/5668.349109277984/5668.349109277984/5668.349109277984/5668.349109277984/5668.349109277984/5668.349109277984,5668.349109,5668.349109,1,CORE8_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.037806699,25.40481821,7.54e-13,2983.242756,2965.974613,3.51e-10,3.49e-10,2846272309.0,2862838988.0,0.000144692,4.82e-05,0,1.074563207,0.040107242,0,1.4839989663299107,1.7417086122347112,2.2768161390682433,GAFF2_mod
110847f9-ec24-47d8-b685-c22846f683df,CORE14_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])oc2cc([3*])c([2*])cc12,CORE14_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,226.319,243.328,-1834102.292,-8.076482392,1.517317024,0.053458637,-0.95318923,-0.654658647,28.84926749,30.22924157,32.23218531,24.08637559,-4.337546697,2.627805483,3.106861243,26,10,914/914/914/914/914/914/914/914/914/914,914,0,5902.418109277989/5902.418109277989/5902.418109277989/5902.418109277989/5902.418109277989/5902.418109277989/5902.418109277989/5902.418109277989/5902.418109277989/5902.418109277989,5902.418109,5902.418109,1,CORE14_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.04465229,16.06054372,3.72e-13,3437.361318,3385.239389,2.77e-10,2.73e-10,3606319310.0,3661679635.0,0.000223588,7.45e-05,0,1.037726409,0.09188861,4,1.5866540604496295,1.157586056476909,2.5551975165412966,GAFF2_mod
682740ca-92fc-4790-b90a-e5d46b53582a,CORE92_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])cc2cc3[nH]c([3*])c([2*])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,[1*]CCCc1c(CCC[4*])cc2cc3[nH]c([3*])c([2*])cc3nc12,CORE92_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,248.329,252.68,-2021002.466,-6.493430671,-0.363406373,5.717569676,-1.471346598,1.83887618,37.48120721,58.63658563,27.47288072,26.33415529,3.668713358,-1.078103841,-5.175491835,26,10,914/914/914/914/914/914/914/914/914/914,914,0,6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002,6474.678109,6474.678109,1,CORE92_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.074739281,15.86885695,8.07e-13,3298.520367,3071.828226,8.48e-10,7.9e-10,1179564439.0,1266613372.0,0.000826646,0.000275549,0,1.157218866,0.049791128,3,1.7543673995488356,6.183601654111648,3.235023838599744,GAFF2_mod
7758f3ac-b036-4e63-9a49-c80c640bc56d,CORE64_SC2_LADDER,CH3,,[1*]CCC1CC2CC([2*])C([3*])CC2CC1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1CC2CC([2*])C([3*])CC2CC1CC[4*],CORE64_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,190.33,223.472,-1442676.818,-10.01014546,2.829893672,0.01074799,-0.040140781,-0.029665959,23.59167345,26.09732388,23.42612484,21.25157164,0.312589254,0.145532706,0.648279945,25,10,904/904/904/904/904/904/904/904/904/904,904,0,4776.374109277956/4776.374109277956/4776.374109277956/4776.374109277956/4776.374109277956/4776.374109277956/4776.374109277956/4776.374109277956/4776.374109277956/4776.374109277956,4776.374109,4776.374109,1,CORE64_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.931130268,34.42019334,1.14e-12,3986.365939,3855.062698,4.96e-10,4.79e-10,2019352894.0,2088038617.0,0.000448725,0.000149575,0,1.011420552,0.139234814,2,1.494036715247104,0.05105752355647248,2.2435662585063554,GAFF2_mod
2427ffc0-4c3f-4e21-9251-220afed5d469,CORE118_SC1_LADDER,CH3,,[1*]Cc1cc2[nH]c3oc([2*])c([3*])c3c2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2[nH]c3oc([2*])c([3*])c3c2cc1C[4*],CORE118_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,171.84,-1560033.448,-7.472609157,1.979147514,0.186457741,-1.027749251,-0.103965707,22.61851382,33.35914035,21.55962912,12.93677199,0.002310175,1.268889615,1.095488897,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037,7447.078109,7447.078109,1,CORE118_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.245041823,12.37651002,1.41e-12,2775.024454,2765.248493,2.41e-10,2.4e-10,4155018651.0,4169748666.0,9.82e-05,3.27e-05,0,1.346386766,0.119228884,1,1.7130769970539816,1.0496875155692258,3.2810195638354873,GAFF2_mod
cd88170d-55c1-479d-b205-1bd0ad35dee1,CORE170_SC5_LADDER,CH3,,[1*]CCCCCc1cc2c(cc1CCCCC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCc1cc2c(cc1CCCCC[4*])Cc1cc([3*])c([2*])cc1C2,CORE170_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,316.488,344.608,-2453248.738,-8.463050808,1.752157219,-0.605952178,-0.265919104,0.098920022,42.12682565,54.99924897,36.62579264,34.75543534,2.596441673,-2.59812034,4.955242716,18,10,940/940/940/940/940/940/940/940/940/940,940,0,5714.908109277983/5714.908109277983/5714.908109277983/5714.908109277983/5714.908109277983/5714.908109277983/5714.908109277983/5714.908109277983/5714.908109277983/5714.908109277983,5714.908109,5714.908109,1,CORE170_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,0.996512586,23.57054265,4.06e-13,3659.91997,3544.539388,3.17e-10,3.07e-10,3154165256.0,3256635662.0,0.000348344,0.000116115,0,1.029937733,0.071253898,5,1.583841865820116,0.6690860801478289,2.5384927889245468,GAFF2_mod
d64b0f51-8129-4fce-b42d-d614a0a75cf4,CORE0_SC0_LADDER,CH3,,[1*]c1cc([2*])c([3*])cc1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1cc([2*])c([3*])cc1[4*],CORE0_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,74.082,83.712,-610096.5494,-9.378865395,1.958920219,1.92e-05,-2.98e-06,2.44e-06,9.963791097,11.74675727,11.74870345,6.39591257,0.000207685,0.121499896,-0.011319634,90,10,724/724/724/724/724/724/724/724/724/724,724,0,6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057,6685.504109,6685.504109,1,CORE0_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.200328199,22.27654468,1.82e-12,2675.956172,2663.588798,3.48e-10,3.46e-10,2877439757.0,2891165032.0,0.000120907,4.03e-05,0,1.024888431,0.307773545,0,1.7495937552850944,1.9582492180516757e-05,3.0859667395325987,GAFF2_mod
2a17ce6b-034b-4f02-9c20-f97ccdfcf3ed,CORE52_SC3_LADDER,CH3,,[1*]CCCC1C(CCC[4*])OC2CC([3*])C([2*])CC21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCC1C(CCC[4*])OC2CC([3*])C([2*])CC21,CORE52_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,206.329,233.44,-1640222.976,-9.424778521,2.695052895,-0.20171812,1.108285439,-0.834710919,24.20930283,26.638825,25.05692297,20.93216053,0.267155803,-0.396315573,-0.181148752,25,10,929/929/929/929/929/929/929/929/929/929,929,0,5176.349109277959/5176.349109277959/5176.349109277959/5176.349109277959/5176.349109277959/5176.349109277959/5176.349109277959/5176.349109277959/5176.349109277959/5176.349109277959,5176.349109,5176.349109,1,CORE52_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.986632854,20.58135544,4.01e-13,3605.960309,3590.390566,3.06e-10,3.04e-10,3281366475.0,3295892632.0,0.000123056,4.1e-05,0,1.077239777,0.056914639,3,1.4958027735637491,1.4020446257282904,2.3146657144010043,GAFF2_mod
53342664-39e0-43c1-b2eb-6bda7467f68d,CORE117_SC2_LADDER,CH3,,[1*]CCc1cn2cc3[nH]c([2*])c([3*])c3c2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cn2cc3[nH]c([2*])c([3*])c3c2cc1CC[4*],CORE117_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,208.872,-1714364.644,-6.449785781,1.5955879,-0.134272654,-1.427164337,0.319268834,28.83549888,42.33941339,26.58438606,17.5826972,-2.575266394,-2.559071305,-0.814233758,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009,6682.572109,6682.572109,1,CORE117_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.145676832,11.9363037,5.92e-13,3063.549358,3025.317583,4.41e-10,4.35e-10,2268950852.0,2297455177.0,0.00024518,8.17e-05,0,1.283521947,0.052715571,2,1.7323941566667576,1.4685910863070677,3.284711461053126,GAFF2_mod
340a5881-b1b1-4c6b-b712-17dbb5dfda19,CORE31_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])cc2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])cc2nc([3*])c([2*])nn12,CORE31_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,171.416,-1452992.089,-7.861768052,0.22006712,0.317529423,1.150145725,-0.065717678,21.6214335,28.7953146,21.48730967,14.58167623,-2.154758636,-3.570017165,0.206418013,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998,6866.244109,6866.244109,1,CORE31_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.114503758,14.2444721,2.07e-13,2883.04102,2845.957136,3.06e-10,3.02e-10,3276136247.0,3319108092.0,0.000204228,6.81e-05,0,1.065380623,0.074332659,2,1.6283583038938003,1.1949807263752,2.7169313888598943,GAFF2_mod
5d6a568c-bd1b-4a32-b7d7-751f0f137bf4,CORE129_SC1_LADDER,CH3,,[1*]Cc1cc2c(nc1C[4*])oc1nc([3*])c([2*])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,[1*]Cc1cc2c(nc1C[4*])oc1nc([3*])c([2*])n12,CORE129_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.17,163.48,-1644339.488,-8.746543498,0.817180383,2.398738844,-5.557074871,0.440649854,20.91598217,30.58903801,20.28773562,11.87117288,-2.451898826,0.666218295,-0.636582771,45,10,859/859/859/859/859/859/859/859/859/859,859,0,8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025,8260.774109,8260.774109,1,CORE129_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.252174508,14.74373815,5.51e-14,2498.647953,2492.474847,3.74e-10,3.73e-10,2673716023.0,2680346052.0,9.79e-05,3.26e-05,0,1.256572229,0.037177739,1,1.640891136017608,6.0687067368134,2.949095949261156,GAFF2_mod
64eaea47-6628-4217-9140-03081a7683f1,CORE7_SC2_LADDER,CH3,,[1*]CCC1NC([2*])C([3*])NC1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1NC([2*])C([3*])NC1CC[4*],CORE7_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,138.214,159.272,-1116935.823,-7.984288386,2.818208789,-0.098259344,-0.024885791,0.003477624,16.42045459,17.22397252,17.51410405,14.52328719,-0.243628534,0.207787871,0.387436433,37,10,892/892/892/892/892/892/892/892/892/892,892,0,5132.04210927796/5132.04210927796/5132.04210927796/5132.04210927796/5132.04210927796/5132.04210927796/5132.04210927796/5132.04210927796/5132.04210927796/5132.04210927796,5132.042109,5132.042109,1,CORE7_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.052836079,24.80829054,5.75e-13,3841.153946,3811.000511,3.96e-10,3.93e-10,2525861359.0,2545460645.0,0.000195291,6.51e-05,0,2.252928085,0.041332311,2,1.5436707944666113,0.10142137420529951,3.635847606689179,GAFF2_mod
69603a50-3a1e-4ef7-9bce-4cb139ea7b0b,CORE15_SC4_LADDER,CH3,,[1*]CCCCc1[nH]c2nc([2*])c([3*])n2c1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1[nH]c2nc([2*])c([3*])n2c1CCCC[4*],CORE15_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.3,227.952,-1766056.977,-7.642137385,2.416134308,-0.947336332,-2.883188735,2.870589514,25.74266394,28.23712022,25.51273577,23.47813583,1.172820839,-1.313440345,-3.247773242,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978,6046.524109,6046.524109,1,CORE15_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.090444599,13.78198318,2.58e-13,3697.521919,3470.081503,2.98e-10,2.8e-10,3366099544.0,3583127175.0,0.000493121,0.000164374,0,1.129164893,0.055364653,4,1.5716919834681924,4.177380466924801,2.599380583898181,GAFF2_mod
2ccb1418-acc1-4513-81fa-fa397f585870,CORE9_SC2_LADDER,CH3,,[1*]CCC1C([2*])C([3*])N(C)C1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C([2*])C([3*])N(C)C1CC[4*],CORE9_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,137.226,164.072,-1074792.412,-8.215160941,2.925718214,0.583791998,0.372387267,0.339638631,17.05646693,18.89217638,16.72042672,15.55679768,-0.410431018,0.248564836,-1.197430319,35,10,879/879/879/879/879/879/879/879/879/879,879,0,4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958,4821.034109,4821.034109,1,CORE9_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.964895082,17.16550222,6.16e-13,3777.802897,3727.778798,3.13e-10,3.09e-10,3192484124.0,3235353139.0,0.00022438,7.48e-05,0,1.057862429,0.045598854,2,1.516995952609299,0.7712585644387462,2.3591391492329947,GAFF2_mod
b07c9503-238d-41b8-a646-dcf371030937,CORE46_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2cc([3*])c([2*])n12,CORE46_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.188,162.464,-1362942.628,-7.597789599,2.450774698,-2.651923718,0.208458729,-1.371744799,18.90050559,23.0354904,13.70153726,19.96448911,0.088201623,-1.098566919,-1.173626102,41,10,865/865/865/865/865/865/865/865/865/865,865,0,6544.832109278/6544.832109278/6544.832109278/6544.832109278/6544.832109278/6544.832109278/6544.832109278/6544.832109278/6544.832109278/6544.832109278,6544.832109,6544.832109,1,CORE46_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.147204181,13.74446278,7.81e-13,2913.114202,2883.985274,3.21e-10,3.18e-10,3121397136.0,3152656912.0,0.000188199,6.27e-05,0,1.046283023,0.039387124,2,1.6032248061141863,2.9929647912013246,2.61661280193987,GAFF2_mod
c3c44a5d-0607-4c10-8a6a-02c61f6ca697,CORE124_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]CCc1nc2c(cc1CC[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE124_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.252,204.8,-1756566.429,-7.491401807,1.647442451,1.647036446,-2.511860304,-3.672112032,26.72327885,38.19702983,19.2547133,22.71809343,0.629087163,-1.101670177,4.072289697,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.440109278005/6923.440109278005/6923.440109278005/6923.440109278005/6923.440109278005/6923.440109278005/6923.440109278005/6923.440109278005/6923.440109278005/6923.440109278005,6923.440109,6923.440109,1,CORE124_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.198206003,13.06338813,5.72e-13,3066.343837,3053.447138,3.31e-10,3.3e-10,3017702946.0,3030099438.0,9.79e-05,3.26e-05,0,1.483110947,0.033391088,2,1.6988291648021676,4.744109823436053,3.36913147818243,GAFF2_mod
0581e3c2-be35-4446-817e-f9845b19121a,CORE101_SC3_LADDER,CH3,,[1*]CCCc1cc2nc3c([2*])c([3*])oc3nc2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2nc3c([2*])c([3*])oc3nc2cc1CCC[4*],CORE101_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.301,245.112,-2115421.164,-8.540502338,-0.151447618,-0.392739052,-0.708696949,0.37273378,32.18514957,46.25771111,29.35501107,20.94272653,-2.305965265,-3.958683321,-0.811153679,28,10,928/928/928/928/928/928/928/928/928/928,928,0,7026.552109278009/7026.552109278009/7026.552109278009/7026.552109278009/7026.552109278009/7026.552109278009/7026.552109278009/7026.552109278009/7026.552109278009/7026.552109278009,7026.552109,7026.552109,1,CORE101_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.080888188,15.81077075,1.05e-12,3072.20619,3058.268818,4.1e-10,4.08e-10,2443930716.0,2455118147.0,0.000143111,4.77e-05,0,1.048795564,0.0533156,3,1.6185352868193523,0.8918664694004679,2.668452038679403,GAFF2_mod
d1a91b38-a306-488c-af6f-404277e16798,CORE136_SC3_LADDER,CH3,,[1*]CCCc1nc2c(cc1CCC[4*])oc1nc([3*])c([2*])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,[1*]CCCc1nc2c(cc1CCC[4*])oc1nc([3*])c([2*])cc12,CORE136_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.301,245.008,-2115460.477,-8.588658809,0.321356778,-1.761941221,1.013760395,-0.895857107,31.56228533,44.53628821,26.31764383,23.83292395,-2.531384828,-1.061999599,-4.934523725,28,10,928/928/928/928/928/928/928/928/928/928,928,0,7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801,7026.552109,7026.552109,1,CORE136_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.099022714,16.33576313,2.31e-13,2822.470171,2801.56558,3.87e-10,3.84e-10,2585359764.0,2604662027.0,0.00017173,5.72e-05,0,1.069821587,0.068963492,3,1.6163030201871273,2.221420032522426,2.6822570400660295,GAFF2_mod
d8397d19-52a9-4e0d-9a7f-13e0c659f2d3,CORE159_SC5_LADDER,CH3,,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]c1nc([3*])c([2*])n12,CORE159_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,293.414,304.8,-2376239.445,-7.763030449,1.470055941,1.558696604,3.390670964,0.276562424,37.26107742,34.28523179,47.03970627,30.4582942,8.239335902,-4.239104269,3.426268539,21,10,949/949/949/949/949/949/949/949/949/949,949,0,6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983,6179.818109,6179.818109,1,CORE159_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.085806006,14.08208247,4.15e-13,3328.053184,3270.212753,2.42e-10,2.38e-10,4141377889.0,4215055563.0,0.000224208,7.47e-05,0,1.112696136,0.055071963,5,1.612458866222429,3.7420143591122916,2.7127197312593214,GAFF2_mod
20dfd622-a8e1-440e-937e-f977d6857b6c,CORE146_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])Cn1nc([3*])c([2*])c1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2c(cc1CC[4*])Cn1nc([3*])c([2*])c1C2,CORE146_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.291,225.784,-1817712.121,-8.794691026,1.610190578,-2.765697183,-0.127712387,-1.934407965,27.77516927,36.45673252,22.20779747,24.66097783,-0.982816903,1.579781209,4.115376895,29,10,903/903/903/903/903/903/903/903/903/903,903,0,6464.563109278002/6464.563109278002/6464.563109278002/6464.563109278002/6464.563109278002/6464.563109278002/6464.563109278002/6464.563109278002/6464.563109278002/6464.563109278002,6464.563109,6464.563109,1,CORE146_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.098142347,15.43050825,2.27e-13,3098.854065,3064.172024,2.82e-10,2.79e-10,3550694459.0,3590899724.0,0.000188868,6.3e-05,0,1.075263891,0.057993206,2,1.608736453244554,3.3774732474000166,2.663296866997867,GAFF2_mod
523e8f4c-c289-45dc-80f2-89cf7d2f1d18,CORE43_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])[nH]n2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])[nH]n2cc([3*])c([2*])c12,CORE43_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.258,199.048,-1517256.086,-7.152280038,2.207333146,1.76590241,-2.322957636,0.031272561,23.21573128,24.89707302,26.31015988,18.43996095,-1.50721323,-1.199407041,2.475045647,32,10,900/900/900/900/900/900/900/900/900/900,900,0,5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984,5978.380109,5978.380109,1,CORE43_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.098002291,12.80507764,2.69e-13,3407.45822,3362.385952,2.48e-10,2.44e-10,4038691076.0,4092979215.0,0.000201381,6.71e-05,0,1.340585789,0.019370008,3,1.6067889665248043,2.9181366440531904,2.9223565719458486,GAFF2_mod
514c4467-f087-4e96-879c-6c46d1887942,CORE17_SC1_LADDER,CH3,,[1*]Cc1cc2nc([2*])c([3*])cc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2nc([2*])c([3*])cc2nc1C[4*],CORE17_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.172,151.992,-1304552.907,-9.083732665,0.334250833,-1.013738258,0.173926167,-0.044442741,19.92908448,29.3892853,18.98401178,11.41395638,-0.249784222,0.256426498,-1.456471911,47,10,850/850/850/850/850/850/850/850/850/850,850,0,7264.208109278029/7264.208109278029/7264.208109278029/7264.208109278029/7264.208109278029/7264.208109278029/7264.208109278029/7264.208109278029/7264.208109278029/7264.208109278029,7264.208109,7264.208109,1,CORE17_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.082160255,46.67854299,7.31e-14,2616.18563,2601.582284,4.48e-10,4.45e-10,2233715501.0,2246252433.0,0.000153492,5.12e-05,0,1.067310632,0.057419111,1,1.6235280067380653,1.0295099438702764,2.703153820662876,GAFF2_mod
b081a01f-d082-4f17-9633-e7a702c87390,CORE1_SC4_LADDER,CH3,,[1*]CCCCc1cc([2*])c([3*])nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc([2*])c([3*])nc1CCCC[4*],CORE1_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.286,213.128,-1478430.062,-9.037912421,1.559923613,1.628033305,0.596978098,-1.065304581,23.84475497,24.12950703,29.07691497,18.3278429,-0.264997038,-2.093001636,-0.410130093,29,10,903/903/903/903/903/903/903/903/903/903,903,0,5449.418109277974/5449.418109277974/5449.418109277974/5449.418109277974/5449.418109277974/5449.418109277974/5449.418109277974/5449.418109277974/5449.418109277974/5449.418109277974,5449.418109,5449.418109,1,CORE1_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,0.988415156,19.54028374,4.52e-13,3596.035305,3581.447077,3.18e-10,3.17e-10,3150676440.0,3163783686.0,0.000121575,4.05e-05,0,1.06543374,0.029818841,4,1.5476564956197223,2.0351287777387714,2.4606743684339194,GAFF2_mod
43361770-3adc-4a86-8ecb-fdfd445ad83c,CORE54_SC1_LADDER,CH3,,[1*]CC1C(C[4*])ON2CC([3*])C([2*])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,[1*]CC1C(C[4*])ON2CC([3*])C([2*])C12,CORE54_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,137.182,146.616,-1165835.248,-8.3308244,2.821272833,0.757274139,1.830067462,0.272138674,15.0743592,16.70301923,15.18555938,13.33449899,-0.870299629,0.710548808,0.296066234,41,10,865/865/865/865/865/865/865/865/865/865,865,0,5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971,5642.586109,5642.586109,1,CORE54_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.111834179,14.00663246,6.6e-13,3230.422611,3158.849787,2.99e-10,2.92e-10,3366557281.0,3442251732.0,0.000281202,9.37e-05,0,1.270655865,0.031123378,1,1.528549264423816,1.9991674504542611,2.6071187187705887,GAFF2_mod
fbf9a88f-96f4-41d6-8b84-390ff505745a,CORE90_SC4_LADDER,CH3,,[1*]CCCCc1nc2cc3cc([2*])c([3*])cc3cc2nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1nc2cc3cc([2*])c([3*])cc3cc2nc1CCCC[4*],CORE90_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,288.394,296.52,-2327790.514,-7.907649857,-0.252905151,-1.024631263,0.307316899,-0.036247143,40.93287286,61.71737335,32.61673392,28.46451132,-6.135559563,1.801434501,5.035116698,22,10,928/928/928/928/928/928/928/928/928/928,928,0,6362.792109278/6362.792109278/6362.792109278/6362.792109278/6362.792109278/6362.792109278/6362.792109278/6362.792109278/6362.792109278/6362.792109278,6362.792109,6362.792109,1,CORE90_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.020341229,23.74061065,6.99e-13,3299.259352,3295.59493,4.92e-10,4.92e-10,2032939851.0,2035151388.0,-6.25e-05,-2.08e-05,0,1.046124456,0.134425342,4,1.6512951941011094,1.0703395521532473,2.7729002740614206,GAFF2_mod
d52917c0-d7a1-41a9-b1e9-e0655ceeb497,CORE84_SC5_LADDER,CH3,,[1*]CCCCCC1C(CCCCC[4*])OC2CC([3*])C([2*])N21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCC1C(CCCCC[4*])OC2CC([3*])C([2*])N21,CORE84_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.398,280.512,-1992139.847,-8.947359192,2.76925959,0.823395912,0.446008137,-0.350913982,29.42253702,30.01127068,32.42382875,25.83251165,0.064718383,-1.11170905,-1.476911565,21,10,949/949/949/949/949/949/949/949/949/949,949,0,5255.482109277958/5255.482109277958/5255.482109277958/5255.482109277958/5255.482109277958/5255.482109277958/5255.482109277958/5255.482109277958/5255.482109277958/5255.482109277958,5255.482109,5255.482109,1,CORE84_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.02137099,19.148771,6.3e-13,3788.090501,3674.750636,2.36e-10,2.29e-10,4251048583.0,4381225180.0,0.000300438,0.000100146,0,1.069042184,0.033330339,5,1.5198914487103032,1.0000223542159539,2.3791121998627043,GAFF2_mod
8dfacdf5-91c6-4e40-81c3-626951124553,CORE107_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])[nH]c2nc3[nH]c([3*])c([2*])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,[1*]CCCc1c(CCC[4*])[nH]c2nc3[nH]c([3*])c([2*])c3cc12,CORE107_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.306,238.096,-1963201.677,-7.378446069,1.250583082,0.183757011,0.856183148,-0.723024873,30.54601751,36.11779707,32.18496814,23.33528732,-7.285973049,0.453724557,-5.314653451,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6662.692109277997/6662.692109277997/6662.692109277997/6662.692109277997/6662.692109277997/6662.692109277997/6662.692109277997/6662.692109277997/6662.692109277997/6662.692109277997,6662.692109,6662.692109,1,CORE107_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.160204965,13.84268784,1.34e-12,3736.32529,3300.894867,5.24e-10,4.62e-10,1914642129.0,2164974536.0,0.000934818,0.000311606,0,1.347614928,0.054580506,3,1.6772762566375223,1.135597282925382,3.1608705690799797,GAFF2_mod
1930400e-688c-43a5-9946-b6813971300c,CORE6_SC3_LADDER,CH3,,[1*]CCCC1CC([2*])C([3*])NC1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCC1CC([2*])C([3*])NC1CCC[4*],CORE6_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,165.28,197.016,-1281373.333,-8.497166608,2.820598678,-1.13369077,0.096168389,0.072566239,20.46450691,22.61695827,20.99207481,17.78448765,0.263722276,0.117125809,-0.19473577,29,10,903/903/903/903/903/903/903/903/903/903,903,0,4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956,4811.244109,4811.244109,1,CORE6_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.946146307,25.37997514,1.57e-13,3961.420469,3924.534229,2.54e-10,2.51e-10,3944893461.0,3981955650.0,0.000171402,5.71e-05,0,1.573275986,0.04147132,3,1.5028063337179536,1.1400741116561912,2.831702862662797,GAFF2_mod
d4de74d1-ea54-4496-8037-739f01f0c35a,CORE26_SC5_LADDER,CH3,,[1*]CCCCCc1cc2cc([2*])c([3*])cc2cc1CCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCc1cc2cc([2*])c([3*])cc2cc1CCCCC[4*],CORE26_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.412,293.984,-2046462.69,-8.045663526,0.919814191,-0.355634336,-0.717149256,-0.117940019,35.91302768,34.78866803,42.13205616,30.81835886,5.370633924,-1.197325477,5.424140062,21,10,928/928/928/928/928/928/928/928/928/928,928,0,5570.776109277979/5570.776109277979/5570.776109277979/5570.776109277979/5570.776109277979/5570.776109277979/5570.776109277979/5570.776109277979/5570.776109277979/5570.776109277979,5570.776109,5570.776109,1,CORE26_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,0.992935626,21.91839764,4.77e-13,3669.479739,3619.903029,2.76e-10,2.72e-10,3629018307.0,3678793324.0,0.000210349,7.01e-05,0,1.029029103,0.068827274,5,1.5958749995930679,0.8091283485363956,2.5758461173261744,GAFF2_mod
e1a25886-3bf2-4007-a524-587e973fe39b,CORE133_SC7_LADDER,CH3,,[1*]CCCCCCCc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1CCCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCCc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1CCCCCCC[4*],CORE133_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,361.533,381.616,-2889473.371,-8.241973219,0.535608084,1.600965781,1.669887181,-4.248502616,46.49153012,52.77608205,48.58915463,38.10935369,-13.52159474,-2.36174065,-3.000680023,16,10,932/932/932/932/932/932/932/932/932/932,932,0,5802.652109277974/5802.652109277974/5802.652109277974/5802.652109277974/5802.652109277974/5802.652109277974/5802.652109277974/5802.652109277974/5802.652109277974/5802.652109277974,5802.652109,5802.652109,1,CORE133_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.049257657,16.55613619,1.06e-12,3670.970657,3529.915507,3.1e-10,2.98e-10,3226805831.0,3354991681.0,0.000389279,0.00012976,0,1.171001194,0.067287177,7,1.5962406077369022,4.8374982281505705,2.718985271788275,GAFF2_mod
e1a86a70-b07c-492d-8921-e5537704eced,CORE116_SC2_LADDER,CH3,,[1*]CCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CC[4*],CORE116_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,209.048,-1714425.977,-7.212549073,1.616290999,-1.743207468,1.130381051,0.627506473,27.43370137,38.79288127,21.47157691,22.03664594,-0.76779102,-0.358432693,4.6104813,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009,6682.572109,6682.572109,1,CORE116_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.121170751,19.82584983,5.67e-13,2999.326923,2985.904477,2.68e-10,2.67e-10,3727599769.0,3744398023.0,0.000114771,3.83e-05,0,1.263350629,0.056148364,2,1.6677041818737932,2.1703220891397055,3.044587867239338,GAFF2_mod
35851c02-4534-46c2-aa85-14be51b4f1d8,CORE110_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc3cc([3*])c([2*])cn32)nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2c(cc3cc([3*])c([2*])cn32)nc1C[4*],CORE110_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.221,185.28,-1608005.485,-7.314645428,0.548571259,1.092060691,2.54449909,1.859492046,26.6283571,40.93179403,20.98627746,17.96699981,2.532165851,-0.69939918,5.312247707,38,10,878/878/878/878/878/878/878/878/878/878,878,0,7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032,7322.522109,7322.522109,1,CORE110_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.178874279,17.0136872,2.27e-13,2707.556219,2699.817145,2.89e-10,2.88e-10,3460244380.0,3470210173.0,9.3e-05,3.1e-05,0,1.102809971,0.071952971,1,1.76115209035836,3.3353834623586374,3.204466656373621,GAFF2_mod
5757c654-c298-4d90-bae1-69c58511e61a,CORE170_SC0_LADDER,CH3,,[1*]c1cc2c(cc1[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1cc2c(cc1[4*])Cc1cc([3*])c([2*])cc1C2,CORE170_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,176.218,176.792,-1420502.838,-8.912926806,1.687945772,0.028246591,0.050453771,-0.314608826,23.22765953,30.31028628,23.98151053,15.39118177,0.397414561,1.436624876,1.473403482,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7066.8441092780495/7066.8441092780495/7066.8441092780495/7066.8441092780495/7066.8441092780495/7066.8441092780495/7066.8441092780495/7066.8441092780495/7066.8441092780495/7066.8441092780495,7066.844109,7066.844109,1,CORE170_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.112446208,22.93264746,6.15e-13,2765.986328,2748.797395,3.41e-10,3.39e-10,2938973559.0,2957175615.0,0.000147084,4.9e-05,0,1.076349286,0.098588007,0,1.6616499942763607,0.31987836173823947,2.83742998947863,GAFF2_mod
aa83a744-71ab-4d4a-adfc-4195c75d691a,CORE86_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])NC2NC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C(CC[4*])NC2NC([3*])C([2*])C21,CORE86_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,164.252,183.072,-1320272.338,-8.630232946,2.841971532,-1.384941531,0.721835648,-0.24272369,19.33846838,21.06671126,20.61198731,16.33670657,1.186304543,0.163939347,-0.448427033,32,10,900/900/900/900/900/900/900/900/900/900,900,0,5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964,5274.188109,5274.188109,1,CORE86_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.996274924,21.85585456,3.45e-13,3606.077154,3600.655589,5.17e-10,5.16e-10,1936029922.0,1938935842.0,-9.61e-05,-3.2e-05,0,1.102819071,0.042794816,2,1.503561507747981,1.5805140102825472,2.3635162785813817,GAFF2_mod
d06e0fab-c400-43d2-9fa3-373cbc1461a1,CORE159_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])[nH]c1nc([3*])c([2*])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,[1*]Cc1cc2c(cc1C[4*])[nH]c1nc([3*])c([2*])n12,CORE159_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.198,170.992,-1550055.265,-7.778667803,1.549936839,3.606572434,0.331801655,-0.018982792,22.51599018,32.86919796,21.67319313,13.00557945,0.40920607,-0.34238497,1.658398112,41,10,886/886/886/886/886/886/886/886/886/886,886,0,7628.440109278024/7628.440109278024/7628.440109278024/7628.440109278024/7628.440109278024/7628.440109278024/7628.440109278024/7628.440109278024/7628.440109278024/7628.440109278024,7628.440109,7628.440109,1,CORE159_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.228634927,13.93362517,6.42e-13,2705.410212,2705.31249,2.9e-10,2.9e-10,3455471846.0,3455586029.0,-3.14e-06,-1.05e-06,0,1.227972218,0.0462653,1,1.6967700348022017,3.621852758788178,3.1070007690026644,GAFF2_mod
9c32f1eb-89b2-42b4-8450-c023cf99b34d,CORE88_SC4_LADDER,CH3,,[1*]CCCCc1cc2cc3cc([2*])c([3*])cc3cc2nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2cc3cc([2*])c([3*])cc3cc2nc1CCCC[4*],CORE88_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,287.406,300.664,-2285659.076,-7.682957096,-0.017882477,-0.873139324,-1.563062884,0.909386788,41.50250035,63.77980278,34.62263333,26.10506494,3.090411327,0.405147393,-4.602838173,22,10,950/950/950/950/950/950/950/950/950/950,950,0,6341.056109278003/6341.056109278003/6341.056109278003/6341.056109278003/6341.056109278003/6341.056109278003/6341.056109278003/6341.056109278003/6341.056109278003/6341.056109278003,6341.056109,6341.056109,1,CORE88_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.008505335,22.26730669,1.28e-13,3321.319104,3246.067689,4.06e-10,3.96e-10,2465234815.0,2522318343.0,0.00031993,0.000106643,0,1.052441465,0.09671628,4,1.65591681575596,2.0081140875564145,2.7945019657033585,GAFF2_mod
c325ced0-055e-4ffe-9217-cd37fdb1f12d,CORE141_SC2_LADDER,CH3,,[1*]CCc1nc2c(nc1CC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1nc2c(nc1CC[4*])Cc1cc([3*])c([2*])cc1C2,CORE141_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,234.302,235.824,-1917885.17,-8.902285961,0.936766562,-0.328020417,-0.057419694,0.172301892,29.77603651,39.52888926,29.14072741,20.65849287,0.874253541,-1.455763089,1.444076109,28,10,900/900/900/900/900/900/900/900/900/900,900,0,6578.5801092780075/6578.5801092780075/6578.5801092780075/6578.5801092780075/6578.5801092780075/6578.5801092780075/6578.5801092780075/6578.5801092780075/6578.5801092780075/6578.5801092780075,6578.580109,6578.580109,1,CORE141_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.045964323,16.66537409,9.79e-13,3011.575632,2997.572557,5.73e-10,5.7e-10,1747472005.0,1755643564.0,0.000166458,5.55e-05,0,1.044229601,0.079823177,2,1.5853662714420327,0.3749431386419642,2.5576158156260127,GAFF2_mod
8b40c090-3aaa-481b-8e01-4d81ccabe365,CORE156_SC2_LADDER,CH3,,[1*]CCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CC[4*],CORE156_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,209.088,-1714425.977,-7.212640914,1.61649428,-1.725724579,1.099396023,0.724672996,27.42849093,38.50554705,19.75955962,24.02036612,-2.442746279,0.9349697,3.899792238,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009/6682.572109278009,6682.572109,6682.572109,1,CORE156_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.143676019,17.90205074,2.42e-13,3034.847568,3011.236806,3.23e-10,3.2e-10,3103238923.0,3127699306.0,0.00016993,5.66e-05,0,1.279133403,0.092968007,2,1.6847389527117522,2.1707021649882234,3.1174787417842915,GAFF2_mod
fb775c82-7b1e-462f-b189-8cd5ad63d799,CORE170_SC4_LADDER,CH3,,[1*]CCCCc1cc2c(cc1CCCC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2c(cc1CCCC[4*])Cc1cc([3*])c([2*])cc1C2,CORE170_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,288.434,310.76,-2246701.632,-8.463641456,1.752589541,-0.588757254,-0.154607989,-0.188871888,38.44077138,50.49132052,34.95468063,29.87631298,1.611353696,1.680745312,-4.473602545,20,10,924/924/924/924/924/924/924/924/924/924,924,0,5786.804109277991/5786.804109277991/5786.804109277991/5786.804109277991/5786.804109277991/5786.804109277991/5786.804109277991/5786.804109277991/5786.804109277991/5786.804109277991,5786.804109,5786.804109,1,CORE170_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.000554948,21.50983913,1.45e-13,3343.66979,3289.305517,2.66e-10,2.61e-10,3762639172.0,3824752776.0,0.000219366,7.31e-05,0,1.025210728,0.094281145,4,1.5876517069131666,0.6373470989005356,2.5458486704642915,GAFF2_mod
239872b9-57f2-4980-9414-810fb48efeb1,CORE5_SC1_LADDER,CH3,,[1*]CC1CC([2*])C([3*])CC1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1CC([2*])C([3*])CC1C[4*],CORE5_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,108.184,133.904,-826179.346,-10.49353166,3.052414259,0.073985218,-0.013778379,0.007477002,13.88136858,15.03697348,14.42325931,12.18387295,-0.082503253,0.220770271,-0.383504576,43,10,864/864/864/864/864/864/864/864/864/864,864,0,4670.036109277958/4670.036109277958/4670.036109277958/4670.036109277958/4670.036109277958/4670.036109277958/4670.036109277958/4670.036109277958/4670.036109277958/4670.036109277958,4670.036109,4670.036109,1,CORE5_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,0.961780985,28.47172026,4.6e-13,3747.221712,3697.374924,2.5e-10,2.47e-10,3996034495.0,4049921629.0,0.000199814,6.66e-05,0,1.014234109,0.18864041,1,1.5349461001546694,0.07562778437375493,2.3702936393800282,GAFF2_mod
fbec558c-f5aa-4eb4-9280-34fb1b7a4224,CORE135_SC4_LADDER,CH3,,[1*]CCCCc1nc2c(cc1CCCC[4*])cn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1nc2c(cc1CCCC[4*])cn1cc([3*])c([2*])cc21,CORE135_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,276.383,286.312,-2227619.825,-6.975158306,0.823748272,0.665136397,-1.573056909,1.06294412,38.66872354,56.87442441,33.02580752,26.10593867,-3.378224561,-0.875053545,-5.236459626,23,10,947/947/947/947/947/947/947/947/947/947,947,0,6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997,6374.933109,6374.933109,1,CORE135_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.052004405,15.18250638,2.35e-13,3375.479994,3352.248109,2.82e-10,2.8e-10,3551083737.0,3575677062.0,0.000151207,5.04e-05,0,1.109040792,0.028617595,4,1.6648199753359105,2.011657194406977,2.8806663422774617,GAFF2_mod
4d5c1c6b-22fd-4767-90a2-391a15cb3247,CORE35_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2nc([3*])c([2*])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,[1*]Cc1c(C[4*])oc2nc([3*])c([2*])cc12,CORE35_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.145,138.216,-1256604.969,-8.426876008,1.090498872,-1.41743022,-2.791292009,0.66641957,17.05215466,23.34676154,17.22622885,10.58347358,-0.793788254,-0.059764828,-1.59833532,52,10,836/836/836/836/836/836/836/836/836/836,836,0,7461.664109278033/7461.664109278033/7461.664109278033/7461.664109278033/7461.664109278033/7461.664109278033/7461.664109278033/7461.664109278033/7461.664109278033/7461.664109278033,7461.664109,7461.664109,1,CORE35_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.167705549,15.8531825,6.59e-13,2561.080518,2556.167163,4.57e-10,4.57e-10,2187358964.0,2191599903.0,9.18e-05,3.06e-05,0,1.192961643,0.070188243,1,1.6191791902975652,3.2007084452282575,2.8147028932926785,GAFF2_mod
e335163a-6779-4b06-8639-a3ad17d8865c,CORE111_SC3_LADDER,CH3,,[1*]CCCc1cc2c(cc1CCC[4*])[nH]c1cc([3*])c([2*])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,[1*]CCCc1cc2c(cc1CCC[4*])[nH]c1cc([3*])c([2*])cc12,CORE111_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,247.341,256.608,-1979034.975,-7.72946826,1.124164921,-0.134943065,1.607470939,0.369567985,34.11624129,47.20597589,32.26424181,22.87850618,-4.999452193,2.937953622,3.137133692,25,10,904/904/904/904/904/904/904/904/904/904,904,0,6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002,6201.649109,6201.649109,1,CORE111_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.024523574,15.63384173,5.31e-13,3208.692248,3188.285627,8.28e-10,8.23e-10,1218339021.0,1226003407.0,0.000239477,7.98e-05,0,1.217522954,0.039899301,3,1.631504954445958,1.6549178064357444,2.879331370381708,GAFF2_mod
c1533be6-ed13-4614-928e-8e0bcdaffd1d,CORE157_SC2_LADDER,CH3,,[1*]CCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CC[4*],CORE157_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.248,205.352,-1766575.907,-7.488564691,1.863129284,-0.009405136,0.922411867,0.471065721,26.36770776,37.51151794,22.81050932,18.78109602,-0.311159897,0.348226673,3.765392457,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017,6923.308109,6923.308109,1,CORE157_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179694729,13.15730256,1.83e-13,2884.747069,2860.236082,2.55e-10,2.53e-10,3915757782.0,3949305768.0,0.000156782,5.23e-05,0,1.306394142,0.031670158,2,1.6732981455650118,1.0357774966018782,3.1063208259513075,GAFF2_mod
310ff7df-7370-4266-b656-db022ce2ab30,CORE4_SC4_LADDER,CH3,,[1*]CCCCc1c([2*])c([3*])n(C)c1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1c([2*])c([3*])n(C)c1CCCC[4*],CORE4_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,189.302,219.56,-1481559.419,-7.700521347,2.61209883,-2.002233858,0.428468497,0.390510808,24.30309415,26.84848569,26.48484515,19.57595161,-0.559120526,-1.011559272,0.295069346,28,10,928/928/928/928/928/928/928/928/928/928,928,0,5318.580109277967/5318.580109277967/5318.580109277967/5318.580109277967/5318.580109277967/5318.580109277967/5318.580109277967/5318.580109277967/5318.580109277967/5318.580109277967,5318.580109,5318.580109,1,CORE4_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,0.983831771,15.39025376,1.52e-13,3671.262536,3609.289603,2.36e-10,2.32e-10,4240158405.0,4312893466.0,0.00021785,7.26e-05,0,1.045639861,0.029876043,4,1.5500966525766062,2.0844722032706064,2.4484394933292,GAFF2_mod
dbdfced3-de46-4d0b-875e-92dce11590b7,CORE119_SC4_LADDER,CH3,,[1*]CCCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCCC[4*],CORE119_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.356,272.464,-2179677.498,-7.520664809,1.861250447,1.169065661,-0.489812363,0.509660853,33.82395493,47.78903071,28.96617376,24.7166603,0.259331505,1.743368394,-4.261404994,24,10,940/940/940/940/940/940/940/940/940/940,940,0,6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945,6386.668109,6386.668109,1,CORE119_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.099910998,13.51093411,2.1e-13,3300.125781,3249.800731,2.71e-10,2.67e-10,3689151922.0,3746210435.0,0.000223317,7.44e-05,0,1.255023292,0.039469959,4,1.625287197223371,1.3661569660026986,2.8965817654582002,GAFF2_mod
421b5210-3bef-40e5-8ff0-1ab4e00597fb,CORE118_SC2_LADDER,CH3,,[1*]CCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CC[4*],CORE118_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.248,205.744,-1766575.907,-7.48807875,1.863350639,0.120529705,0.975931328,-0.328290853,26.37464799,37.04104364,24.28651434,17.796386,-2.327278508,-1.681090749,-2.744948069,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017,6923.308109,6923.308109,1,CORE118_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.164053985,13.49445208,7.3e-14,2891.809218,2862.195706,2.96e-10,2.93e-10,3380071246.0,3415045952.0,0.000184385,6.15e-05,0,1.279828693,0.032902261,2,1.6621620127170922,1.0366987271732797,3.0426112495197346,GAFF2_mod
ab0dde43-9e4e-4245-a54b-18ceffcc37cf,CORE59_SC4_LADDER,CH3,,[1*]CCCCC1C(CCCC[4*])OC2NC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCC1C(CCCC[4*])OC2NC([3*])C([2*])C21,CORE59_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.344,246.64,-1785540.211,-8.923675399,2.623599083,-2.114721663,1.526740417,-0.366339359,25.82600049,28.75201088,27.17156874,21.55442185,0.517881097,-0.657013601,0.216622607,24,10,940/940/940/940/940/940/940/940/940/940,940,0,5330.380109277961/5330.380109277961/5330.380109277961/5330.380109277961/5330.380109277961/5330.380109277961/5330.380109277961/5330.380109277961/5330.380109277961/5330.380109277961,5330.380109,5330.380109,1,CORE59_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.008352428,14.86402303,1.4e-13,3791.640756,3673.153105,3.6e-10,3.49e-10,2777775765.0,2866965954.0,0.000376677,0.000125559,0,1.119227023,0.069276169,4,1.505362998856102,2.633854312374804,2.3853447813250366,GAFF2_mod
24fe8270-b0ec-4324-867d-1d1d8953f323,CORE154_SC6_LADDER,CH3,,[1*]CCCCCCc1nc2c(cc1CCCCCC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCCCCCc1nc2c(cc1CCCCCC[4*])[nH]c1nc([3*])c([2*])nc12,CORE154_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,334.467,344.872,-2725056.629,-8.45684844,0.239992869,2.940522278,-1.772806561,1.08295262,43.49554768,39.33499638,63.38737485,27.7642718,-0.320810368,1.880345601,-1.716231945,18,10,922/922/922/922/922/922/922/922/922/922,922,0,6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981,6038.530109,6038.530109,1,CORE154_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.071163485,16.84249639,4.84e-13,3434.373162,3391.070335,4.11e-10,4.05e-10,2435931801.0,2466954801.0,0.000251228,8.37e-05,0,1.175112883,0.096895892,6,1.6202655955974106,3.6003195340558065,2.8003734832766316,GAFF2_mod
d03c9c94-9ecb-4184-9a0b-17aef6e96c41,CORE47_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2cc([3*])c([2*])n12,CORE47_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.204,165.112,-1310788.416,-6.92552006,2.395041068,-3.067379397,-0.803288308,0.40828448,19.84494,24.19431179,21.01263703,14.32787117,0.532291472,-1.580389976,-0.932654917,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6346.284109277993/6346.284109277993/6346.284109277993/6346.284109277993/6346.284109277993/6346.284109277993/6346.284109277993/6346.284109277993/6346.284109277993/6346.284109277993,6346.284109,6346.284109,1,CORE47_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.138250001,13.93716435,3.37e-13,3078.888051,3062.39526,2.64e-10,2.63e-10,3789794288.0,3810204794.0,0.000128284,4.28e-05,0,1.402245702,0.040274936,2,1.6397430874364882,3.196996197607757,3.091003094795747,GAFF2_mod
47b8cfc3-5928-4a2f-b662-87c6034c7b8e,CORE101_SC2_LADDER,CH3,,[1*]CCc1cc2nc3c([2*])c([3*])oc3nc2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2nc3c([2*])c([3*])oc3nc2cc1CC[4*],CORE101_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.247,211.664,-1908873.044,-8.543256896,-0.147764243,-0.255147786,-0.709892587,-0.486285732,28.72422476,43.90423316,23.60920528,18.65923582,2.493126462,0.437777605,3.734863768,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021,7352.275109,7352.275109,1,CORE101_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131007291,17.13352898,8.8e-13,2840.766826,2831.191978,3.99e-10,3.97e-10,2509142407.0,2517661478.0,0.000117551,3.92e-05,0,1.060237907,0.037684411,2,1.6590302162040875,0.8975086021454225,2.812619165278181,GAFF2_mod
f6773305-32e6-49a8-9b76-2feb2e3b5262,CORE23_SC3_LADDER,CH3,,[1*]CCCc1nc2cc([2*])c([3*])cc2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1nc2cc([2*])c([3*])cc2nc1CCC[4*],CORE23_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,219.44,-1717642.792,-8.965445795,0.218938762,-0.632027073,-0.385729796,0.114727832,27.52441582,34.35919452,28.81925798,19.39479497,5.267156483,-2.767145986,1.475829897,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996,6326.524109,6326.524109,1,CORE23_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.015037583,21.33810866,1.88e-13,2968.630381,2944.677855,3.44e-10,3.41e-10,2905487451.0,2929134699.0,0.00016628,5.54e-05,0,1.044458031,0.100113055,3,1.5850266169814022,0.7492717610871032,2.5567674075395086,GAFF2_mod
57210011-ed64-4331-9fb9-0ffd97584cc3,CORE137_SC3_LADDER,CH3,,[1*]CCCc1cc2cc3cc([2*])c([3*])cc3cc2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2cc3cc([2*])c([3*])cc3cc2cc1CCC[4*],CORE137_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,258.364,271.296,-2036973.677,-7.420118942,0.141927237,-0.869535179,-0.024489703,-0.075681912,38.05507891,56.96152151,32.68904052,24.5146747,0.328530581,2.71425669,4.118396672,24,10,916/916/916/916/916/916/916/916/916/916,916,0,6218.860109278005/6218.860109278005/6218.860109278005/6218.860109278005/6218.860109278005/6218.860109278005/6218.860109278005/6218.860109278005/6218.860109278005/6218.860109278005,6218.860109,6218.860109,1,CORE137_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.963059976,34.57589857,3.16e-12,3715.13141,3335.695645,6.82e-10,6.12e-10,1467087425.0,1633850605.0,0.00090936,0.00030312,0,1.02301644,0.127953666,3,1.63451537783188,0.8731660351133489,2.694656960368893,GAFF2_mod
cece96c4-2b89-4e90-82a0-089b796f46a6,CORE14_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2cc([3*])c([2*])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,[1*]Cc1c(C[4*])oc2cc([3*])c([2*])cc12,CORE14_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,142.157,142.368,-1214464.765,-8.126191133,1.556684399,-1.154745578,-0.606422838,-0.066542249,17.78191525,23.67439493,18.39889569,11.27245514,-0.832395741,-1.078349556,1.89085486,50,10,854/854/854/854/854/854/854/854/854/854,854,0,7125.974109278036/7125.974109278036/7125.974109278036/7125.974109278036/7125.974109278036/7125.974109278036/7125.974109278036/7125.974109278036/7125.974109278036/7125.974109278036,7125.974109,7125.974109,1,CORE14_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.109154807,14.22680145,5.03e-13,2839.704828,2819.589173,4.51e-10,4.47e-10,2260029748.0,2275276079.0,0.000180535,6.02e-05,0,1.046341956,0.094291771,1,1.6171689400361038,1.3059915310829953,2.6615773366174955,GAFF2_mod
d69dd2d4-51a2-47a7-8522-169b6fcfc5ef,CORE118_SC4_LADDER,CH3,,[1*]CCCCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CCCC[4*],CORE118_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.356,272.384,-2179669.262,-7.497551424,1.830209327,0.642972774,0.330753372,-0.778698065,33.50120043,33.02106644,40.21088593,27.27164891,-5.577082168,-2.619948389,-3.657094751,24,10,940/940/940/940/940/940/940/940/940/940,940,0,6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945,6386.668109,6386.668109,1,CORE118_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.103860071,13.06792828,2.01e-13,3082.119072,3060.718008,3.02e-10,3e-10,3313178570.0,3336454764.0,0.00015206,5.07e-05,0,1.22166719,0.071314518,4,1.6206186039253359,1.0626299721113506,2.848071849388905,GAFF2_mod
72fb01de-62e4-45bf-aece-adcbb2ef6f03,CORE75_SC3_LADDER,CH3,,[1*]CCCC1C(CCC[4*])CC2CC([3*])C([2*])CN21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCC1C(CCC[4*])CC2CC([3*])C([2*])CN21,CORE75_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,205.345,236.448,-1588010.826,-7.996636541,2.838362732,0.359029459,-0.699014708,-0.588687484,25.15798211,27.66973326,26.44202283,21.36219026,1.008794564,-0.709811513,0.824192856,24,10,916/916/916/916/916/916/916/916/916/916,916,0,4946.404109277958/4946.404109277958/4946.404109277958/4946.404109277958/4946.404109277958/4946.404109277958/4946.404109277958/4946.404109277958/4946.404109277958/4946.404109277958,4946.404109,4946.404109,1,CORE75_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.983088611,15.51089608,1.36e-13,3853.790165,3819.396788,2.29e-10,2.27e-10,4374081359.0,4413496367.0,0.000160335,5.34e-05,0,1.040059252,0.053551935,3,1.5196258746939206,0.9818740592603556,2.3493220510392634,GAFF2_mod
3982f6f3-05ab-43f6-8453-372e82f54631,CORE144_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2c1Cc1nc([2*])c([3*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1c(CCC[4*])oc2c1Cc1nc([2*])c([3*])cc1C2,CORE144_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,251.329,255.256,-2076452.93,-8.01603043,1.300968326,0.046129024,-1.062689138,0.629247569,30.25652571,37.40541701,29.77522845,23.58893167,-0.573785248,-3.739691776,-2.95805917,25,10,904/904/904/904/904/904/904/904/904/904,904,0,6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998,6301.349109,6301.349109,1,CORE144_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.037778895,15.90785303,1.42e-12,3178.864775,3109.287948,4.1e-10,4.01e-10,2443423091.0,2497694635.0,0.000311488,0.000103829,0,1.052598909,0.103828158,3,1.542899049038548,1.2358756385538092,2.4331363845240555,GAFF2_mod
497b82fd-32ae-46c0-b7cf-c7e75a926e84,CORE124_SC5_LADDER,CH3,,[1*]CCCCCc1nc2c(cc1CCCCC[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]CCCCCc1nc2c(cc1CCCCC[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE124_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,293.414,304.608,-2376206.078,-7.489260276,1.602538852,2.503697338,2.715892777,-3.048204876,37.7436713,29.49182612,51.52135573,32.21783206,0.75071863,-4.291544405,1.200129547,21,10,949/949/949/949/949/949/949/949/949/949,949,0,6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983,6179.818109,6179.818109,1,CORE124_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.109081412,14.04457913,4.47e-13,3410.938525,3391.093566,2.46e-10,2.45e-10,4082111609.0,4107220039.0,0.000126892,4.23e-05,0,1.296934973,0.046701489,5,1.6391073933408942,4.789167662813574,2.9836080199047808,GAFF2_mod
facdb7d5-455f-44d7-83ff-f81bee79e206,CORE105_SC2_LADDER,CH3,,[1*]CCc1cc2c(nc1CC[4*])nc1cc([3*])c([2*])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,[1*]CCc1cc2c(nc1CC[4*])nc1cc([3*])c([2*])cn12,CORE105_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.263,215.056,-1856717.157,-8.009285039,0.276882434,0.908556001,-4.195562781,3.093035241,29.25032004,43.4654903,24.53962962,19.7458402,-1.664134954,1.311527588,-4.528208587,32,10,900/900/900/900/900/900/900/900/900/900,900,0,7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014,7098.540109,7098.540109,1,CORE105_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.138834134,14.23911182,-4.42e-15,2839.389805,2817.934913,3.04e-10,3.01e-10,3294830456.0,3319841399.0,0.000156632,5.22e-05,0,1.204240959,0.045450041,2,1.6843168462229454,5.29103846691115,3.041164197470409,GAFF2_mod
4d971c96-3050-4283-ba4e-47360daa3a52,CORE113_SC3_LADDER,CH3,,[1*]CCCc1nc2c(cc1CCC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCCc1nc2c(cc1CCC[4*])[nH]c1nc([3*])c([2*])nc12,CORE113_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.305,243.928,-2105419.283,-8.498881172,0.205811367,-0.863925665,2.969996264,-1.82022781,32.12372124,43.37809348,30.41179246,22.58127777,-6.475215674,-4.117862942,-3.204044955,28,10,928/928/928/928/928/928/928/928/928/928,928,0,7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001,7026.664109,7026.664109,1,CORE113_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.056613354,15.60518727,6.09e-14,2867.928836,2857.974836,4.16e-10,4.14e-10,2404426468.0,2412801929.0,0.000120226,4.01e-05,0,1.220407033,0.011193816,3,1.5999184069567924,3.588937815443038,2.7801459419191605,GAFF2_mod
04b51435-4379-4dbf-9667-5fa13be152a8,CORE128_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])[nH]n1cc([3*])c([2*])c21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2c(cc1CC[4*])[nH]n1cc([3*])c([2*])c21,CORE128_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,209.392,-1714343.561,-7.42373249,1.408553615,-1.451650231,1.525392716,-0.987972962,27.72733085,39.32130297,19.02628266,24.83440693,-1.390760854,0.913635725,-3.806788537,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008,6682.572109,6682.572109,1,CORE128_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.150892495,11.61592204,2e-13,2977.694054,2949.452389,2.51e-10,2.49e-10,3984934239.0,4023129048.0,0.000164611,5.49e-05,0,1.21243806,0.052264322,2,1.7000316797480501,2.325984072351155,3.1025457721469767,GAFF2_mod
b83e388a-4611-478c-94b2-00816c21ea44,CORE161_SC0_LADDER,CH3,,[1*]c1ncc(Nc2cc([2*])c([3*])[nH]2)cc1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1ncc(Nc2cc([2*])c([3*])[nH]2)cc1[4*],CORE161_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.16,147.896,-1346613.892,-8.31246544,1.519686566,-0.837934708,0.967890974,2.814022231,18.69953342,25.09484337,15.4651575,15.53859938,1.088889558,1.096515294,1.382807695,50,10,854/854/854/854/854/854/854/854/854/854,854,0,7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026,7776.124109,7776.124109,1,CORE161_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.416580016,23.24619162,5.36e-13,2922.759114,2791.152807,1.49e-10,1.43e-10,6703277131.0,7019116018.0,0.000304042,0.000101347,0,1.559684998,0.062280817,0,1.8081018771666568,3.0915479341236054,3.828917396213588,GAFF2_mod
4afc3d41-cc17-4441-bc31-6e5cd39fb7f7,CORE41_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])nn2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])nn2cc([3*])c([2*])nc12,CORE41_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.257,204.824,-1659597.055,-8.174669097,0.62271724,-0.188711358,1.587647529,0.133745245,24.46145857,23.27493572,30.20172898,19.90771101,0.95193733,2.980912378,3.010115052,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988,6394.348109,6394.348109,1,CORE41_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.076172802,14.47746476,6.49e-13,3272.698957,3174.093412,5.65e-10,5.47e-10,1789145638.0,1843243408.0,0.000444282,0.000148094,0,1.051391963,0.030406704,3,1.5809939278748841,1.6044078170895704,2.5509337629772544,GAFF2_mod
df7fcf27-0e3a-446d-99cd-425150901758,CORE18_SC6_LADDER,CH3,,[1*]CCCCCCc1c(CCCCCC[4*])nc2nc([3*])c([2*])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,[1*]CCCCCCc1c(CCCCCC[4*])nc2nc([3*])c([2*])cn12,CORE18_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,283.419,305.056,-2279278.182,-8.145531755,0.5367731,-3.50447676,0.02994002,-3.828215906,34.535665,36.42029861,36.72228074,30.46441566,3.384202123,2.122960696,-3.125904233,20,10,924/924/924/924/924/924/924/924/924/924,924,0,5686.504109277973/5686.504109277973/5686.504109277973/5686.504109277973/5686.504109277973/5686.504109277973/5686.504109277973/5686.504109277973/5686.504109277973/5686.504109277973,5686.504109,5686.504109,1,CORE18_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.053746861,18.0228592,7.99e-13,3695.62781,3537.997405,2.93e-10,2.81e-10,3418617998.0,3571170383.0,0.000402644,0.000134215,0,1.150685527,0.052514463,6,1.5611635514763211,5.190133985662518,2.5879171614581598,GAFF2_mod
7afe68e4-0301-402a-8a35-f9c19a373546,CORE26_SC1_LADDER,CH3,,[1*]Cc1cc2cc([2*])c([3*])cc2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2cc([2*])c([3*])cc2cc1C[4*],CORE26_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,152.196,160.352,-1220281.926,-8.073209968,0.990678152,-0.82660036,-0.078220306,0.015412734,21.47215658,31.04701994,20.71457409,12.65487571,0.942587024,-0.129176921,-2.276793526,43,10,864/864/864/864/864/864/864/864/864/864,864,0,6562.55210927803/6562.55210927803/6562.55210927803/6562.55210927803/6562.55210927803/6562.55210927803/6562.55210927803/6562.55210927803/6562.55210927803/6562.55210927803,6562.552109,6562.552109,1,CORE26_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.042313938,38.06969262,1.07e-14,2913.986138,2903.438239,4.35e-10,4.34e-10,2298434733.0,2306807696.0,0.000125854,4.2e-05,0,1.037079718,0.120578909,1,1.6640506546348208,0.8304361045813327,2.806144299190576,GAFF2_mod
be81e9d0-f6d3-46da-af5f-93c7f7cfcc21,CORE11_SC3_LADDER,CH3,,[1*]CCCc1nc2nc([2*])c([3*])cc2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1nc2nc([2*])c([3*])cc2nc1CCC[4*],CORE11_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.268,215.232,-1759767.877,-9.254741584,-0.075003846,-1.407308361,-1.379326146,1.089931534,26.76616325,35.81394103,25.93282756,18.55172116,-3.486819042,0.227084805,-2.488634613,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995,6567.432109,6567.432109,1,CORE11_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.012404684,21.91026564,7.29e-13,3093.044388,3072.062303,4.36e-10,4.33e-10,2296624119.0,2312307547.0,0.000175235,5.84e-05,0,1.091255368,0.082159795,3,1.5604295306631784,2.2518899148908926,2.526195688165707,GAFF2_mod
7fb1230e-0474-4d4e-9b2b-4b02518bfe5d,CORE35_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2nc([3*])c([2*])cc12,CORE35_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.253,205.496,-1669697.478,-8.368447871,1.069408032,-0.049567426,2.839012277,1.072186682,24.39751842,31.09909097,25.02361981,17.06984447,1.978794367,0.026361238,1.282876223,32,10,928/928/928/928/928/928/928/928/928/928,928,0,6593.473109277999/6593.473109277999/6593.473109277999/6593.473109277999/6593.473109277999/6593.473109277999/6593.473109277999/6593.473109277999/6593.473109277999/6593.473109277999,6593.473109,6593.473109,1,CORE35_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.095966004,14.76997637,7.7e-13,3156.195191,3154.783844,2.99e-10,2.99e-10,3345449636.0,3346944590.0,3.91e-05,1.3e-05,0,1.102097576,0.076172311,3,1.59224601135429,3.0351329327947334,2.637344936673646,GAFF2_mod
b3fa2651-af16-4381-88cf-648e70036a68,CORE38_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])cc2nc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])cc2nc([3*])c([2*])cn12,CORE38_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,226.323,242.792,-1824014.137,-7.500217655,0.943596586,-1.803238876,-1.940767398,1.564406953,29.13433727,32.9229122,32.09016723,22.38993238,-5.551782531,-0.460497095,-3.223564298,26,10,914/914/914/914/914/914/914/914/914/914,914,0,5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985,5902.522109,5902.522109,1,CORE38_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.039202554,17.9442853,3.35e-13,3380.598056,3319.72522,2.85e-10,2.8e-10,3511639649.0,3576025888.0,0.000244822,8.16e-05,0,1.076647489,0.033301521,4,1.5899672727657355,3.0766243923579912,2.6046434174661104,GAFF2_mod
49a005f9-d962-4a45-9c35-a09ab908ffd9,CORE16_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])on2cc([3*])c([2*])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,[1*]Cc1c(C[4*])on2cc([3*])c([2*])c12,CORE16_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.134,128.744,-1156268.288,-7.460196535,2.308545998,2.243185721,0.470529253,0.02481953,15.56390257,20.51395753,16.12227664,10.05547355,-0.181708017,0.320253296,-0.534111119,55,10,829/829/829/829/829/829/829/829/829/829,829,0,7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022,7230.494109,7230.494109,1,CORE16_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.177084738,13.0483418,4.21e-13,2659.423222,2657.889265,6.08e-10,6.08e-10,1651967779.0,1653018851.0,4.93e-05,1.64e-05,0,1.042226666,0.051467941,1,1.622520743520426,2.2921378592694746,2.674800229154076,GAFF2_mod
4d4701e2-c3f5-44a8-b325-94ff69ece949,CORE12_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nn2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])nn2cc([3*])c([2*])cc12,CORE12_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.215,175.92,-1410917.522,-7.753984506,1.141632572,-1.333143991,0.994893119,0.456346622,21.75764357,28.12830014,22.2800005,14.86463006,2.04040081,-2.829849738,0.507883792,38,10,878/878/878/878/878/878/878/878/878/878,878,0,6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002,6486.294109,6486.294109,1,CORE12_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.065893759,14.04208024,9.51e-13,2955.428668,2924.081423,6.26e-10,6.2e-10,1596733972.0,1613858115.0,0.000262176,8.74e-05,0,1.063436399,0.056675668,2,1.6034381053360298,1.724916652590428,2.634450156643597,GAFF2_mod
695915f2-dc12-4e21-9ad3-03de0161fc44,CORE59_SC1_LADDER,CH3,,[1*]CC1C(C[4*])OC2NC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1C(C[4*])OC2NC([3*])C([2*])C21,CORE59_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,137.182,146.608,-1165906.56,-8.802946212,2.79858349,0.723502014,2.206393476,-0.303625801,15.12706874,17.50081843,14.60942442,13.27096337,-0.267386331,0.399150821,0.491130396,41,10,865/865/865/865/865/865/865/865/865/865,865,0,5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971/5642.586109277971,5642.586109,5642.586109,1,CORE59_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.115683836,15.80596748,7.83e-13,3206.472324,3174.679741,3.97e-10,3.93e-10,2545487121.0,2570139547.0,0.000214517,7.15e-05,0,1.267883478,0.023400763,1,1.5329618443868458,2.3417548894430245,2.61785549434592,GAFF2_mod
49245d92-a584-44ab-9244-9bf533fa3ad6,CORE169_SC5_LADDER,CH3,,[1*]CCCCCc1nc2c(cc1CCCCC[4*])oc1nc([3*])c([2*])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,[1*]CCCCCc1nc2c(cc1CCCCC[4*])oc1nc([3*])c([2*])cc12,CORE169_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,306.409,311.888,-2528555.237,-8.579892589,0.324762321,1.336928592,1.691637896,-0.878745258,38.82419899,42.55319352,40.45242689,33.46697655,13.06035712,5.160302037,-0.106856324,21,10,949/949/949/949/949/949/949/949/949/949,949,0,6452.713109277991/6452.713109277991/6452.713109277991/6452.713109277991/6452.713109277991/6452.713109277991/6452.713109277991/6452.713109277991/6452.713109277991/6452.713109277991,6452.713109,6452.713109,1,CORE169_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.070786355,17.64520157,6.48e-13,3239.691137,3153.371843,3.14e-10,3.06e-10,3186816356.0,3273567604.0,0.000309668,0.000103223,0,1.060999863,0.038307976,5,1.6003133163348975,2.3283492134445587,2.622002573438798,GAFF2_mod
113cf1cb-225a-465c-93e8-9861c6c964df,CORE99_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])nc2nc3nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])nc2nc3nc([3*])c([2*])cc3cn12,CORE99_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.305,244.76,-2105361.936,-7.879278935,-0.51378584,0.123577037,5.459965547,-4.541457709,33.18411032,49.44881433,26.31671203,23.78680458,4.483607359,2.83825487,-4.441599065,28,10,928/928/928/928/928/928/928/928/928/928,928,0,7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278,7026.664109,7026.664109,1,CORE99_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.111112906,20.8961551,9.74e-14,2845.67304,2831.425613,2.85e-10,2.84e-10,3508353130.0,3526006435.0,0.000122542,4.08e-05,0,1.295126565,0.071457582,3,1.66550788549244,7.102910190980612,3.0690430816374987,GAFF2_mod
d42f340c-a12c-48e3-9e95-3cbca830f12c,CORE28_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nc2nc([3*])c([2*])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,[1*]Cc1c(C[4*])nc2nc([3*])c([2*])nn12,CORE28_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.137,133.776,-1288609.897,-8.404287898,-0.064229879,0.398973557,0.780640453,3.154158638,17.05251771,24.9031242,10.12559959,16.12882935,-0.327736689,1.009014903,1.566648669,55,10,829/829/829/829/829/829/829/829/829/829,829,0,7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005,7945.659109,7945.659109,1,CORE28_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.303884256,15.42419529,2.73e-13,2461.302646,2440.723931,2.17e-10,2.15e-10,4615998966.0,4654923228.0,0.000139135,4.64e-05,0,1.17664515,0.050542907,1,1.7061670446558623,3.273728169795912,3.087651134269719,GAFF2_mod
899fb97f-72c2-4aac-a350-026c84d970b9,CORE24_SC1_LADDER,CH3,,[1*]Cc1nc2nc([2*])c([3*])nc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1nc2nc([2*])c([3*])nc2nc1C[4*],CORE24_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,156.148,143.896,-1388793.731,-9.310889202,-0.432452487,-1.327138523,0.174539563,0.006666949,18.69355849,28.46901835,15.61886892,11.99278819,-1.729820757,-0.461274497,-2.927611962,52,10,836/836/836/836/836/836/836/836/836/836,836,0,8137.820109278016/8137.820109278016/8137.820109278016/8137.820109278016/8137.820109278016/8137.820109278016/8137.820109278016/8137.820109278016/8137.820109278016/8137.820109278016,8137.820109,8137.820109,1,CORE24_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.127297799,49.10263432,6.84e-13,2456.572913,2408.183213,7.67e-10,7.52e-10,1305733210.0,1331695775.0,0.000370483,0.000123494,0,1.079208728,0.081279043,1,1.5963864845806452,1.3385832684191972,2.627658536151751,GAFF2_mod
d7308315-c5ed-46ed-9d46-b5c7dbc964b4,CORE84_SC1_LADDER,CH3,,[1*]CC1C(C[4*])OC2CC([3*])C([2*])N21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1C(C[4*])OC2CC([3*])C([2*])N21,CORE84_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,137.182,146.336,-1165945.379,-8.465651767,2.90368306,0.119613184,-1.008952817,0.318898402,14.94884469,16.65920663,14.26206971,13.92525773,-0.391696312,-0.498791077,-0.848066186,41,10,865/865/865/865/865/865/865/865/865/865,865,0,5642.58610927797/5642.58610927797/5642.58610927797/5642.58610927797/5642.58610927797/5642.58610927797/5642.58610927797/5642.58610927797/5642.58610927797/5642.58610927797,5642.586109,5642.586109,1,CORE84_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155979276,15.31667467,9.08e-13,3323.324376,3246.634638,3.16e-10,3.09e-10,3162247328.0,3236938298.0,0.000305351,0.000101784,0,1.082047015,0.031443828,1,1.5483163361943868,1.0648893329905256,2.479330491926409,GAFF2_mod
a228384d-dbe3-4f5a-a43d-f8149e0a1094,CORE38_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])cc2nc([3*])c([2*])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,[1*]Cc1c(C[4*])cc2nc([3*])c([2*])cn12,CORE38_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,142.161,142.152,-1204376.724,-7.529464591,0.94093953,-0.303992561,3.180277192,0.552890554,18.39395558,25.38909674,18.36231277,11.43045723,1.084815877,-2.617116925,1.031192771,50,10,854/854/854/854/854/854/854/854/854/854,854,0,7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802,7126.174109,7126.174109,1,CORE38_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.188954129,15.96489281,9.98e-13,2838.602341,2833.890822,3.51e-10,3.51e-10,2847237365.0,2851981495.0,-8.07e-05,-2.69e-05,0,1.111493836,0.056592089,1,1.703656140837852,3.242261935717281,3.0139380822145236,GAFF2_mod
c2420f9d-8738-46a0-bc37-24a744a4fb3b,CORE3_SC0_LADDER,CH3,,[1*]c1c([4*])oc([3*])c1[2*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1c([4*])oc([3*])c1[2*],CORE3_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,64.043,65.92,-604244.4356,-8.855327869,2.601037999,-0.012376299,0.591058163,-0.041154507,6.975074868,8.189171636,7.750445799,4.985607169,0.006373648,-0.03638808,-0.19422365,124,10,624/624/624/624/624/624/624/624/624/624,624,0,7959.456109278076/7959.456109278076/7959.456109278076/7959.456109278076/7959.456109278076/7959.456109278076/7959.456109278076/7959.456109278076/7959.456109278076/7959.456109278076,7959.456109,7959.456109,1,CORE3_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.570406106,11.30809521,3.35e-13,1974.901442,1967.07472,3.03e-10,3.02e-10,3301102281.0,3314236300.0,0.000111223,3.71e-05,0,1.017207365,0.063059593,0,1.8101282715583091,0.5926184423997325,3.293771724494672,GAFF2_mod
02d01da3-7225-4628-90c2-6a1d6bacf84d,CORE121_SC2_LADDER,CH3,,[1*]CCc1cn2c(cc1CC[4*])nc1oc([3*])c([2*])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,[1*]CCc1cn2c(cc1CC[4*])nc1oc([3*])c([2*])c12,CORE121_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.236,201.376,-1808682.773,-7.499983726,0.94717288,-3.262428181,2.531198601,-2.203930083,26.37816572,38.6821013,21.59041077,18.86198508,1.465090937,-1.602336328,-3.897597707,34,10,888/888/888/888/888/888/888/888/888/888,888,0,7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013,7166.148109,7166.148109,1,CORE121_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.185701703,14.64983429,1.53e-12,3315.376635,3299.147003,3.91e-10,3.89e-10,2558574956.0,2570550609.0,-0.00013474,-4.49e-05,0,1.147826188,0.026859878,2,1.6739569053959187,4.680567466092088,2.9499579091226806,GAFF2_mod
1142e00a-66d9-44a9-9113-b012dd0f635c,CORE21_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2[nH]c([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])oc2[nH]c([3*])c([2*])c12,CORE21_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.296,228.76,-1776041.536,-7.561309533,2.620704124,0.399916372,0.971964586,-0.669712189,25.78644327,26.30297282,29.05038564,22.00597136,-1.603604038,-2.427299498,0.158846341,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983,6046.412109,6046.412109,1,CORE21_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.087332692,12.81387105,4.12e-13,3427.249547,3363.91104,2.72e-10,2.67e-10,3678063302.0,3746595067.0,0.000249012,8.3e-05,0,1.285372167,0.032854812,4,1.5708981134359545,1.2462594742375945,2.7530930497966413,GAFF2_mod
b60d2b3a-20d4-4e7b-85b4-b08a0c4891fe,CORE17_SC2_LADDER,CH3,,[1*]CCc1cc2nc([2*])c([3*])cc2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2nc([2*])c([3*])cc2nc1CC[4*],CORE17_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,185.432,-1511094.683,-9.067641146,0.281395016,-0.913040427,0.334738416,-0.118264398,23.67134844,33.00964258,21.97693145,16.02747128,-2.117638104,-0.237740675,-2.697687301,37,10,892/892/892/892/892/892/892/892/892/892,892,0,6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011,6760.486109,6760.486109,1,CORE17_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.032883471,21.62222215,7.72e-13,2930.146253,2925.600895,7.66e-10,7.65e-10,1331228384.0,1333601678.0,5.84e-05,1.95e-05,0,1.053679394,0.130159642,2,1.5921220371800067,0.9796321229506685,2.5885319752742144,GAFF2_mod
1b84a671-92b2-4f47-bf6e-7c4ea2b249a2,CORE4_SC0_LADDER,CH3,,[1*]c1c([2*])c([3*])n(C)c1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1c([2*])c([3*])n(C)c1[4*],CORE4_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,77.086,85.672,-655358.0786,-8.15659577,2.896385602,-2.199135188,0.149837055,-0.076048173,9.746627781,11.83471591,10.35378297,7.051384456,-0.089575551,0.121512395,-0.374211021,83,10,751/751/751/751/751/751/751/751/751/751,751,0,6416.262109278016/6416.262109278016/6416.262109278016/6416.262109278016/6416.262109278016/6416.262109278016/6416.262109278016/6416.262109278016/6416.262109278016/6416.262109278016,6416.262109,6416.262109,1,CORE4_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.269598308,11.77335082,3.32e-13,2914.166772,2906.028155,2.75e-10,2.74e-10,3634489172.0,3644677863.0,9.7e-05,3.23e-05,0,1.194029509,0.020198587,0,1.7439785908110395,2.205545293746539,3.235490834207259,GAFF2_mod
554b84a0-2f31-49df-8596-6de3d2992bae,CORE136_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])oc1nc([3*])c([2*])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,[1*]Cc1nc2c(cc1C[4*])oc1nc([3*])c([2*])cc12,CORE136_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.193,177.736,-1702369.865,-8.604945993,0.357818281,-2.013092182,1.005844051,0.012796978,24.07120814,36.88141133,22.5409446,12.79126849,1.481487174,-0.897573769,-0.585677489,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041,7980.037109,7980.037109,1,CORE136_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.211258973,16.41943218,1.31e-12,2599.065596,2567.233022,5.29e-10,5.23e-10,1892884286.0,1916420656.0,0.000260126,8.67e-05,0,1.078386373,0.085063667,1,1.6819315737317428,2.2504279928066,2.9072801917157376,GAFF2_mod
179d7619-8f6c-4772-9859-6960850bab20,CORE164_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])[nH]n1cc([3*])c([2*])c21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2c(cc1CC[4*])[nH]n1cc([3*])c([2*])c21,CORE164_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,209.536,-1714343.561,-7.423878589,1.408440147,-1.384414765,1.853661558,-0.234881541,27.72246179,38.93896354,23.98755423,20.2408676,-1.524739037,2.284877053,-4.59458157,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008,6682.572109,6682.572109,1,CORE164_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.129315718,13.18953615,6.52e-13,3080.602345,3070.584968,7.04e-10,7.01e-10,1422992543.0,1427594168.0,0.000161475,5.38e-05,0,1.204512354,0.038807516,2,1.6830039788171218,2.325475166812049,3.037014746714263,GAFF2_mod
774e0ca3-f9d3-4b4c-9507-1a278fe10bd7,CORE92_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])cc2cc3[nH]c([3*])c([2*])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,[1*]CCc1c(CC[4*])cc2cc3[nH]c([3*])c([2*])cc3nc12,CORE92_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.275,219.448,-1814451.008,-6.477078431,-0.331982272,5.739038012,1.364819627,-0.962575858,33.9684838,53.22930036,19.20341927,29.47273177,0.630499229,7.981607438,-4.047947852,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015,6846.649109,6846.649109,1,CORE92_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.111808065,17.11583803,6.88e-13,2865.187015,2864.788094,4.35e-10,4.35e-10,2301119251.0,2301437156.0,2.47e-05,8.23e-06,0,1.200309518,0.072005102,2,1.812812608226297,5.97710985341827,3.4865990705442296,GAFF2_mod
f6b0aa87-6ad3-466e-b05c-f9abdef3d5fd,CORE95_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2cc3nc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])oc2cc3nc([3*])c([2*])cc3cc12,CORE95_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,277.367,283.144,-2279847.332,-7.887958314,0.37335789,-0.987985326,2.576420099,1.45786663,36.36555679,48.76248211,35.01021999,25.32396826,-3.629250617,1.564493726,2.444289645,23,10,924/924/924/924/924/924/924/924/924/924,924,0,6397.565109277999/6397.565109277999/6397.565109277999/6397.565109277999/6397.565109277999/6397.565109277999/6397.565109277999/6397.565109277999/6397.565109277999/6397.565109277999,6397.565109,6397.565109,1,CORE95_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.066026269,17.34676333,3.19e-13,3183.299747,3102.488601,2.93e-10,2.86e-10,3410306258.0,3499172736.0,0.000289996,9.67e-05,0,1.098192468,0.058083205,4,1.622865100838859,3.120806088463372,2.7318836035207203,GAFF2_mod
17bc8465-5d35-48f4-8767-de3a1174d43b,CORE123_SC2_LADDER,CH3,,[1*]CCc1[nH]c2c(cc1CC[4*])oc1cc([3*])c([2*])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,[1*]CCc1[nH]c2c(cc1CC[4*])oc1cc([3*])c([2*])c12,CORE123_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.248,205.96,-1766477.621,-6.979440709,0.490847636,-6.456707016,0.537580501,-1.723585015,29.75863186,46.92891497,18.54851423,23.79846638,1.476308824,-1.787294358,-3.596845401,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016,6923.308109,6923.308109,1,CORE123_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.122040051,12.98358149,2.96e-13,2851.444975,2803.90319,5.11e-10,5.02e-10,1958925506.0,1992132346.0,0.000300888,0.000100296,0,1.239157392,0.045869856,2,1.7381548975288346,6.70438689139071,3.2603398398034735,GAFF2_mod
292c08be-57ca-49d1-ae19-9862e8b00de5,CORE41_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])nn2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])nn2cc([3*])c([2*])nc12,CORE41_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.311,238.472,-1866140.484,-8.157315719,0.656604555,0.134821057,1.461052339,0.522898442,28.35044425,30.1431651,32.37858732,22.52958034,4.802949201,-1.24454971,2.541867351,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983,6155.521109,6155.521109,1,CORE41_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.06733972,14.40548864,3.79e-13,3382.802682,3251.506219,3.14e-10,3.02e-10,3189356824.0,3317960312.0,0.000382519,0.000127506,0,1.057881189,0.016331774,4,1.5864162775737818,1.5576499720264485,2.574597794751054,GAFF2_mod
a859dacc-1f05-4ee1-ade0-b1a59ab477e2,CORE43_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]n2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]n2cc([3*])c([2*])c12,CORE43_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.204,165.664,-1310704.414,-7.189209953,2.111041163,2.256213836,-1.42326576,0.635165319,19.9457831,24.6760995,20.88388882,14.27736097,-1.139772269,-0.264075732,1.33772904,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994,6346.284109,6346.284109,1,CORE43_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.182996505,13.79563671,6.65e-13,3198.514038,3192.318804,2.25e-10,2.25e-10,4439210069.0,4447849842.0,7.32e-05,2.44e-05,0,1.356305839,0.083771615,2,1.6761522265404751,2.742192786768754,3.1657921255365924,GAFF2_mod
64344642-dea1-43c8-85f4-5e4e28258617,CORE101_SC1_LADDER,CH3,,[1*]Cc1cc2nc3c([2*])c([3*])oc3nc2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2nc3c([2*])c([3*])oc3nc2cc1C[4*],CORE101_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.193,177.888,-1702331.59,-8.555585176,-0.11756304,-0.446984867,0.80000964,0.1681292,24.88113136,39.84006542,21.63608336,13.1672453,0.329092484,-0.586578206,1.742720868,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041,7980.037109,7980.037109,1,CORE101_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.177609306,17.17379393,1.95e-12,2843.088842,2779.490428,5.28e-10,5.16e-10,1899700816.0,1942879483.0,-0.000362782,-0.000120927,0,1.074987416,0.096314264,1,1.6862547709083606,0.9317072090053705,2.9184425684112076,GAFF2_mod
823abb49-20ea-4335-8959-3518a36aeb1f,CORE127_SC1_LADDER,CH3,,[1*]Cc1cc2oc3c([2*])c([3*])cn3c2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2oc3c([2*])c([3*])cn3c2cc1C[4*],CORE127_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,172.016,-1560031.059,-7.802467453,1.487611725,-2.492554621,-1.053913006,0.236226522,22.63883473,33.28801277,21.21370275,13.41478868,-0.581964978,0.387514665,-2.089455053,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036,7447.078109,7447.078109,1,CORE127_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.212606065,24.35397386,7.71e-13,2609.694234,2601.633321,3.17e-10,3.16e-10,3168337165.0,3178201773.0,9.95e-05,3.32e-05,0,1.081118452,0.063324131,1,1.6899094490119402,2.716498505904361,2.936912397859839,GAFF2_mod
71b45817-c239-4571-a6b3-7c1910252fdd,CORE40_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2nc([3*])c([2*])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,[1*]Cc1c(C[4*])oc2nc([3*])c([2*])nc12,CORE40_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.133,134.232,-1298721.342,-8.765915477,0.530759662,-1.556711673,0.908448325,0.252235962,16.47367085,23.21369497,16.03081943,10.17649815,0.334005284,0.006845819,1.663973421,55,10,829/829/829/829/829/829/829/829/829/829,829,0,7945.439109278027/7945.439109278027/7945.439109278027/7945.439109278027/7945.439109278027/7945.439109278027/7945.439109278027/7945.439109278027/7945.439109278027/7945.439109278027,7945.439109,7945.439109,1,CORE40_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.177215419,14.01019496,3.39e-12,2532.808068,2531.386964,5.71e-10,5.71e-10,1753993686.0,1754998742.0,-5.23e-05,-1.74e-05,0,1.068196166,0.108420086,1,1.594171532532488,1.819959497509719,2.609579041136981,GAFF2_mod
555b3098-922c-4c47-aa6a-db9a63398b1b,CORE139_SC3_LADDER,CH3,,[1*]CCCc1cc2c(nc1CCC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2c(nc1CCC[4*])Cc1cc([3*])c([2*])cc1C2,CORE139_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,261.368,273.48,-2082299.834,-8.709108265,1.404031931,-0.495947829,-1.63544006,-0.396149841,34.01064879,43.50352836,34.01728016,24.51113784,0.200530956,-2.34709783,1.526966175,24,10,940/940/940/940/940/940/940/940/940/940,940,0,6290.9561092779995/6290.9561092779995/6290.9561092779995/6290.9561092779995/6290.9561092779995/6290.9561092779995/6290.9561092779995/6290.9561092779995/6290.9561092779995/6290.9561092779995,6290.956109,6290.956109,1,CORE139_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.994361718,24.42762419,1.04e-12,3299.147906,3296.893969,6.95e-10,6.95e-10,1442547531.0,1443507694.0,-6.89e-05,-2.3e-05,0,1.047961409,0.101453523,3,1.5664172892090846,1.754298473882635,2.5016245329331372,GAFF2_mod
40f09cde-4aa6-46c6-a02c-54b2afa584d8,CORE6_SC0_LADDER,CH3,,[1*]C1CC([2*])C([3*])NC1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1CC([2*])C([3*])NC1[4*],CORE6_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,81.118,96.656,-661724.8175,-8.55233423,2.896676648,0.037103336,-1.081444407,-0.456922716,9.859883593,10.35049964,10.09135071,9.13780043,0.004934427,-0.343212849,-0.176659244,62,10,810/810/810/810/810/810/810/810/810/810,810,0,5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971,5047.440109,5047.440109,1,CORE6_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.026888373,18.30600487,5.25e-13,3426.364654,3402.468141,2.78e-10,2.76e-10,3597654764.0,3622886473.0,0.000150642,5.02e-05,0,1.529351442,0.149891665,0,1.5422925322772711,1.1745965398257936,2.908017697118238,GAFF2_mod
00571d4e-3326-4409-9c10-3f6c8c90bf6a,CORE114_SC3_LADDER,CH3,,[1*]CCCc1cc2c(cc1CCC[4*])cc1nc([3*])c([2*])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,[1*]CCCc1cc2c(cc1CCC[4*])cc1nc([3*])c([2*])cn12,CORE114_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,248.329,252.624,-2021089.043,-7.364276267,0.394946759,-1.891602767,0.802003181,2.296226585,33.71498293,39.0603056,24.73062073,37.35402245,-7.256848788,8.364250045,-0.586495784,26,10,914/914/914/914/914/914/914/914/914/914,914,0,6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002,6474.678109,6474.678109,1,CORE114_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.051477916,17.84923915,3.95e-13,3046.438889,3028.978451,2.92e-10,2.9e-10,3424392081.0,3444124573.0,0.000133602,4.45e-05,0,1.089335115,0.034279927,3,1.6396053621001438,3.081237845431108,2.7776408584275436,GAFF2_mod
9ea59780-97ce-4102-9164-289dc22e6221,CORE104_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])nc1nc([3*])c([2*])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,[1*]Cc1nc2c(cc1C[4*])nc1nc([3*])c([2*])nn12,CORE104_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.185,173.608,-1734358.611,-8.591758619,-0.544673018,-0.134317128,1.536682412,-0.63485173,24.11653371,38.21389324,20.39727332,13.73843455,-0.565893129,-1.160852376,-3.367787512,43,10,864/864/864/864/864/864/864/864/864/864,864,0,8411.079109278018/8411.079109278018/8411.079109278018/8411.079109278018/8411.079109278018/8411.079109278018/8411.079109278018/8411.079109278018/8411.079109278018/8411.079109278018,8411.079109,8411.079109,1,CORE104_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.275670263,16.11969302,1.26e-12,2611.511646,2589.33114,3.74e-10,3.71e-10,2675607567.0,2698302219.0,-0.000180373,-6.01e-05,0,1.104374271,0.063981554,1,1.7262907624938202,1.6680739328064267,3.084454067671495,GAFF2_mod
9f7e6468-2671-4090-bc42-1ec243814c9c,CORE163_SC4_LADDER,CH3,,[1*]CCCCc1cc2oc3c([2*])c([3*])cn3c2cc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2oc3c([2*])c([3*])cn3c2cc1CCCC[4*],CORE163_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,265.356,272.656,-2179666.852,-7.785700101,1.437849842,1.464700065,2.330871728,0.556734223,33.83918968,41.51715529,36.80907789,23.19133586,8.102166729,-1.800933574,2.566701677,24,10,940/940/940/940/940/940/940/940/940/940,940,0,6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945/6386.6681092779945,6386.668109,6386.668109,1,CORE163_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.070988438,21.37254393,1.4e-13,3257.864347,3206.551534,2.62e-10,2.58e-10,3809665041.0,3870649898.0,0.000219138,7.3e-05,0,1.041217001,0.059988541,4,1.6052425541953166,2.8086050430525336,2.6180206587995034,GAFF2_mod
6f5284e1-b9f1-4a41-b3bf-52f245531097,CORE45_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])on2nc([3*])c([2*])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,[1*]Cc1c(C[4*])on2nc([3*])c([2*])c12,CORE45_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.122,124.512,-1198384.369,-8.260693457,1.997256193,-2.844069448,2.80729293,-0.270926187,14.56864248,19.29108949,15.01675083,9.39808713,0.167266254,0.085787729,-0.488129558,58,10,816/816/816/816/816/816/816/816/816/816,816,0,7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016,7681.200109,7681.200109,1,CORE45_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.263899088,14.3643686,1.65e-12,2526.122386,2486.840416,6.03e-10,5.93e-10,1682303401.0,1706745165.0,0.000303946,0.000101315,0,1.248058606,0.081938068,1,1.620637964318294,4.0053745915553725,2.8745260173897442,GAFF2_mod
f59dcbf0-a973-4799-9811-3d43e5cc87ca,CORE18_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])nc2nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])nc2nc([3*])c([2*])cn12,CORE18_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.257,204.736,-1659640.248,-8.139841654,0.639027059,-4.013968902,-2.892639679,1.265494325,24.64020481,29.01612173,27.32661663,17.57787606,-4.351666744,0.021469505,-2.22584223,32,10,928/928/928/928/928/928/928/928/928/928,928,0,6593.60510927799/6593.60510927799/6593.60510927799/6593.60510927799/6593.60510927799/6593.60510927799/6593.60510927799/6593.60510927799/6593.60510927799/6593.60510927799,6593.605109,6593.605109,1,CORE18_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.08605316,18.93899123,2.1e-13,3172.751971,3123.770651,2.7e-10,2.66e-10,3706312065.0,3764431240.0,0.000218534,7.28e-05,0,1.23397436,0.045659671,3,1.5928235579900323,5.106935142074502,2.7710612468880256,GAFF2_mod
89df99a7-44df-4461-b904-0cd83fe1f82b,CORE151_SC3_LADDER,CH3,,[1*]CCCc1nc2c(cc1CCC[4*])oc1nc([3*])c([2*])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,[1*]CCCc1nc2c(cc1CCC[4*])oc1nc([3*])c([2*])nc12,CORE151_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,251.289,240.88,-2157561.888,-8.865769431,-0.087977222,-1.804475817,0.67914509,-0.407624097,30.78901723,43.52277182,24.56180984,24.28247004,-3.10828312,-1.541221205,-4.031041137,28,10,900/900/900/900/900/900/900/900/900/900,900,0,7054.216109278005/7054.216109278005/7054.216109278005/7054.216109278005/7054.216109278005/7054.216109278005/7054.216109278005/7054.216109278005/7054.216109278005/7054.216109278005,7054.216109,7054.216109,1,CORE151_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.087889069,14.82657976,1.65e-13,2916.542735,2894.424679,4.31e-10,4.28e-10,2321614093.0,2339303748.0,0.000185744,6.19e-05,0,1.054781816,0.103308534,3,1.5873533349730349,1.970667001769703,2.574472426050016,GAFF2_mod
bb79837d-255a-44c4-870f-a9f45a31ecb2,CORE14_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2cc([3*])c([2*])cc12,CORE14_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.211,176.208,-1421009.846,-8.126060321,1.505744872,0.792330204,0.906053292,-0.091226286,21.43525642,27.24186174,22.47681362,14.58709391,0.8280255,-2.118809882,-0.088219138,38,10,878/878/878/878/878/878/878/878/878/878,878,0,6486.142109278011/6486.142109278011/6486.142109278011/6486.142109278011/6486.142109278011/6486.142109278011/6486.142109278011/6486.142109278011/6486.142109278011/6486.142109278011,6486.142109,6486.142109,1,CORE14_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.086121688,14.5637093,7.33e-14,2923.670071,2909.584628,3.48e-10,3.47e-10,2872174267.0,2886070355.0,0.000132971,4.43e-05,0,1.038069505,0.029226144,2,1.6063544685404156,1.207079929156339,2.6184441835997614,GAFF2_mod
5bad67c4-724e-498a-a26e-c4ed96de44cb,CORE64_SC0_LADDER,CH3,,[1*]C1CC2CC([2*])C([3*])CC2CC1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1CC2CC([2*])C([3*])CC2CC1[4*],CORE64_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,134.222,156.4,-1029577.512,-10.19763053,2.835300332,-0.000627629,0.004439707,-0.01341122,16.46826364,18.02103289,16.47397726,14.90978078,0.620400699,0.054850395,0.552153124,37,10,892/892/892/892/892/892/892/892/892/892,892,0,4984.338109277966/4984.338109277966/4984.338109277966/4984.338109277966/4984.338109277966/4984.338109277966/4984.338109277966/4984.338109277966/4984.338109277966/4984.338109277966,4984.338109,4984.338109,1,CORE64_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,0.953588078,15.25780664,6.78e-13,3771.489498,3688.938437,2.99e-10,2.92e-10,3347471086.0,3422214404.0,0.000279706,9.32e-05,0,1.004012348,0.05490204,0,1.5020483994598441,0.014140924237682982,2.2601617423198794,GAFF2_mod
4d7d4cde-4861-4d98-99b5-76fdf3e93d01,CORE169_SC4_LADDER,CH3,,[1*]CCCCc1nc2c(cc1CCCC[4*])oc1nc([3*])c([2*])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,[1*]CCCCc1nc2c(cc1CCCC[4*])oc1nc([3*])c([2*])cc12,CORE169_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,278.355,278.296,-2322005.716,-8.551343984,0.350388218,-2.145581937,1.046594823,-0.211594585,35.39674017,51.44214238,32.77306726,21.97501087,1.05824126,-0.646208739,-0.482853447,24,10,940/940/940/940/940/940/940/940/940/940,940,0,6698.644109278/6698.644109278/6698.644109278/6698.644109278/6698.644109278/6698.644109278/6698.644109278/6698.644109278/6698.644109278/6698.644109278,6698.644109,6698.644109,1,CORE169_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.069300612,18.79062443,4.42e-13,3372.888032,3263.872683,3.93e-10,3.81e-10,2543000714.0,2628000207.0,0.000390538,0.000130179,0,1.060100609,0.069663288,4,1.6019556512410753,2.396592339200056,2.626362517543218,GAFF2_mod
bd692439-c11b-4744-86c6-d9d183ee1062,CORE121_SC1_LADDER,CH3,,[1*]Cc1cn2c(cc1C[4*])nc1oc([3*])c([2*])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,[1*]Cc1cn2c(cc1C[4*])nc1oc([3*])c([2*])c12,CORE121_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.182,167.808,-1602141.124,-7.507973582,1.020672347,-2.64655187,-3.879508195,0.593025109,22.55724033,34.63011714,20.48137952,12.56022433,0.498427478,0.827504677,-1.467649885,43,10,864/864/864/864/864/864/864/864/864/864,864,0,7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034,7851.950109,7851.950109,1,CORE121_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.276570932,15.55325962,4.92e-13,2792.842571,2786.296194,3.44e-10,3.43e-10,2933505239.0,2940084250.0,-9.36e-05,-3.12e-05,0,1.165863861,0.075634296,1,1.7289686968679152,4.733550402771383,3.155196615749137,GAFF2_mod
56b7b123-f5e7-4caf-b759-6d6595d2ff2a,CORE4_SC1_LADDER,CH3,,[1*]Cc1c([2*])c([3*])n(C)c1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1c([2*])c([3*])n(C)c1C[4*],CORE4_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,105.14,118.808,-861922.2104,-7.706260544,2.766062947,-1.996869369,-0.475331545,-0.201903849,13.37707819,16.05344259,14.39779518,9.679996813,0.022374128,0.403911043,0.818068057,55,10,829/829/829/829/829/829/829/829/829/829,829,0,5800.824109277992/5800.824109277992/5800.824109277992/5800.824109277992/5800.824109277992/5800.824109277992/5800.824109277992/5800.824109277992/5800.824109277992/5800.824109277992,5800.824109,5800.824109,1,CORE4_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.089341485,11.15359289,3.27e-13,3113.610091,3076.880358,2.31e-10,2.28e-10,4326790527.0,4378381966.0,0.000175367,5.85e-05,0,1.098376455,0.073488037,1,1.616382155780493,2.0625693973206234,2.7110677285255935,GAFF2_mod
08bbca9d-63d7-409c-b2b7-5a019c28ee17,CORE102_SC1_LADDER,CH3,,[1*]Cc1cc2nc3c([2*])c([3*])[nH]c3nc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2nc3c([2*])c([3*])[nH]c3nc2nc1C[4*],CORE102_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.197,177.112,-1692328.039,-8.486196854,-0.076242871,1.228572933,0.39901017,0.200733432,25.30394759,41.01745897,20.81143788,14.08294592,0.287848455,1.277152882,3.062218843,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025,7980.201109,7980.201109,1,CORE102_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.147498361,16.31281551,3.34e-12,4336.176007,4097.478836,4.49e-10,4.24e-10,2229119502.0,2358450504.0,-0.000639349,-0.000213116,0,1.205072303,0.055393395,1,1.6783101776957798,1.3072469078893054,3.02179735555724,GAFF2_mod
c87ca207-cf7a-4187-a540-a1d1ef6d033a,CORE137_SC1_LADDER,CH3,,[1*]Cc1cc2cc3cc([2*])c([3*])cc3cc2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2cc3cc([2*])c([3*])cc3cc2cc1C[4*],CORE137_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,202.256,203.904,-1623883.849,-7.415765603,0.185852746,-0.991960125,-0.155114927,0.002395324,30.63232721,48.91446152,27.62304876,15.35947134,3.414474053,-0.372234848,1.800395815,34,10,888/888/888/888/888/888/888/888/888/888,888,0,6894.828109278042/6894.828109278042/6894.828109278042/6894.828109278042/6894.828109278042/6894.828109278042/6894.828109278042/6894.828109278042/6894.828109278042/6894.828109278042,6894.828109,6894.828109,1,CORE137_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.0386758,49.18876848,2.71e-12,2785.704665,2783.917212,3.68e-09,3.68e-09,275719135.7,275889419.6,-0.000149778,-4.99e-05,0,1.040373043,0.110589967,1,1.7244343984184187,1.004017563464552,3.0140470374486936,GAFF2_mod
0f0e4516-5730-4055-a3a4-7221d873045f,CORE31_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])cc2nc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])cc2nc([3*])c([2*])nn12,CORE31_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.311,238.552,-1866086.245,-7.848530581,0.235644644,-0.8944734,-0.752435183,0.002459351,28.81432941,31.93711705,32.01048265,22.49538854,-5.080106546,-2.855639697,3.466799908,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983,6155.521109,6155.521109,1,CORE31_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.07381679,14.73432386,2.8e-13,3299.981474,3235.44538,2.61e-10,2.56e-10,3829703581.0,3906130425.0,0.000245248,8.17e-05,0,1.043867411,0.066134373,4,1.6027344822218876,1.1688658675533068,2.612625231503062,GAFF2_mod
49f1c4f5-987f-4d04-a2e8-c50a21705143,CORE35_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2nc([3*])c([2*])cc12,CORE35_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.199,172.088,-1463149.959,-8.418658886,1.054963012,-1.883213157,-2.334030945,0.770127308,20.75189971,26.35953575,21.97838868,13.91777471,-1.977168745,0.158307668,-1.257780326,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801,6866.084109,6866.084109,1,CORE35_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.107348155,14.67819383,1.86e-12,3061.643149,3019.707658,6.96e-10,6.87e-10,1438458500.0,1458576430.0,0.000319449,0.000106483,0,1.135578995,0.039929335,2,1.5924188171680675,3.096334658502344,2.6713766842709474,GAFF2_mod
31ce8104-9ca3-4a98-b3c7-5d901dbe185b,CORE81_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])NN2CC([3*])C([2*])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,[1*]CCC1C(CC[4*])NN2CC([3*])C([2*])C12,CORE81_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,164.252,183.56,-1320249.084,-8.439228191,2.864620399,0.380548265,1.718204862,-0.00672692,19.10390419,20.98381627,19.73158625,16.59631004,-0.687471427,0.104561621,0.29962709,32,10,900/900/900/900/900/900/900/900/900/900,900,0,5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964/5274.188109277964,5274.188109,5274.188109,1,CORE81_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.029017754,17.36481455,6.85e-13,3575.850987,3550.142846,2.59e-10,2.57e-10,3866277095.0,3894238294.0,0.000151012,5.03e-05,0,1.047471688,0.097711544,2,1.5157257412016805,1.759855159167264,2.3448962105413833,GAFF2_mod
64e9af78-a50a-46af-9f97-436d5668b605,CORE138_SC4_LADDER,CH3,,[1*]CCCCC1=C(CCCC[4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])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,[1*]CCCCC1=C(CCCC[4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])N3)O1,CORE138_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,298.386,298.88,-2525689.162,-6.664226999,2.46693921,-1.073353618,0.300354556,2.602433698,33.36614058,37.47504626,36.85319456,25.77018091,1.383799108,1.933025629,-1.614841543,21,10,928/928/928/928/928/928/928/928/928/928,928,0,6284.230109277978/6284.230109277978/6284.230109277978/6284.230109277978/6284.230109277978/6284.230109277978/6284.230109277978/6284.230109277978/6284.230109277978/6284.230109277978,6284.230109,6284.230109,1,CORE138_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.114075413,20.11477127,3.95e-13,3262.050605,3187.527169,3.57e-10,3.48e-10,2819490775.0,2884457893.0,0.000313058,0.000104353,0,1.294562827,0.13516489,4,1.54103908119163,2.831070822333769,2.669364276759943,GAFF2_mod
6175aeb8-054c-458a-9b7e-364a4fd4fdbf,CORE159_SC7_LADDER,CH3,,[1*]CCCCCCCc1cc2c(cc1CCCCCCC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCCCCCCc1cc2c(cc1CCCCCCC[4*])[nH]c1nc([3*])c([2*])n12,CORE159_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,349.522,372.144,-2789331.327,-7.75828699,1.506254577,-0.821018261,-3.71268164,-0.140956628,44.5372479,39.99259864,59.60872916,34.01041589,3.653552655,4.036420807,-0.032917979,17,10,973/973/973/973/973/973/973/973/973/973,973,0,5959.998109277971/5959.998109277971/5959.998109277971/5959.998109277971/5959.998109277971/5959.998109277971/5959.998109277971/5959.998109277971/5959.998109277971/5959.998109277971,5959.998109,5959.998109,1,CORE159_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.065578969,15.27480865,6.02e-13,3549.431719,3489.862271,2.89e-10,2.84e-10,3459090177.0,3518326170.0,0.000246262,8.21e-05,0,1.105712314,0.055012024,7,1.6008782526167757,3.8049894501648334,2.6685234937013416,GAFF2_mod
7bf7df1e-9b8a-4785-bba5-d372cdfd8d40,CORE145_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1c(CCCC[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,CORE145_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,279.383,289.272,-2282998.165,-8.032340281,1.295515567,0.653168461,2.372487502,-0.233294625,33.58617343,40.32535832,35.15903737,25.2741246,-2.315185135,0.754860421,-0.566582088,22,10,928/928/928/928/928/928/928/928/928/928,928,0,6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905,6164.550109,6164.550109,1,CORE145_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.034135368,19.93785253,5.25e-13,3381.66441,3354.317794,2.78e-10,2.75e-10,3601433056.0,3631173094.0,0.000157855,5.26e-05,0,1.07563721,0.062341121,4,1.5396869171256016,2.471791327690345,2.446273012767739,GAFF2_mod
600ed17d-226e-4515-a133-38b737194620,CORE30_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])cc2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])cc2cc([3*])c([2*])nn12,CORE30_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,226.323,242.744,-1823970.653,-7.580197368,0.78881489,-0.267080848,1.170505589,-0.470251448,29.2351416,28.79125905,34.66552715,24.24863859,3.202036685,3.139449701,0.816644901,26,10,914/914/914/914/914/914/914/914/914/914,914,0,5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985,5902.522109,5902.522109,1,CORE30_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.038724974,16.21945407,2.1e-13,3359.008653,3347.551392,2.89e-10,2.88e-10,3459080604.0,3470980296.0,0.000106062,3.54e-05,0,1.057252633,0.043859712,4,1.5921440162172096,1.289399836200832,2.592175201376266,GAFF2_mod
f8a62c10-45dc-4e13-a281-39a4cb88dfff,CORE44_SC4_LADDER,CH3,,[1*]CCCCc1oc2nc([2*])c([3*])n2c1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1oc2nc([2*])c([3*])n2c1CCCC[4*],CORE44_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,216.284,224.76,-1818202.171,-8.425240186,2.246513838,-2.578048989,4.12522956,1.401575927,24.95400232,27.87702017,26.88181291,20.10317388,0.465719419,0.363041011,2.186129254,28,10,900/900/900/900/900/900/900/900/900/900,900,0,6074.07610927798/6074.07610927798/6074.07610927798/6074.07610927798/6074.07610927798/6074.07610927798/6074.07610927798/6074.07610927798/6074.07610927798/6074.07610927798,6074.076109,6074.076109,1,CORE44_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.083180269,14.64609622,5.01e-13,3374.900337,3323.122254,3.19e-10,3.14e-10,3154446520.0,3201527112.0,0.0002388,7.96e-05,0,1.13509788,0.065141253,4,1.543102568263315,5.062437218527023,2.516263416180839,GAFF2_mod
f1836629-3632-416c-a782-be700068ea2a,CORE32_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2cc([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2cc([3*])c([2*])cc12,CORE32_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,141.173,145.632,-1162308.198,-7.626972553,1.82593114,1.584317738,1.822289468,0.141597257,18.69699535,24.88733937,19.91698606,11.2866606,1.472120947,-0.172450554,0.806757837,47,10,850/850/850/850/850/850/850/850/850/850,850,0,6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021,6653.255109,6653.255109,1,CORE32_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.14912358,14.04542564,1.09e-13,2933.718152,2914.240198,2.6e-10,2.59e-10,3841221707.0,3866875849.0,0.000139203,4.64e-05,0,1.394989367,0.047682927,1,1.6939295932364695,2.418853319925597,3.2643868338422712,GAFF2_mod
7e3464d3-0fab-4c49-95d1-a4fd4e1155d9,CORE153_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])[nH]c1cc([3*])c([2*])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,[1*]CCc1cc2c(cc1CC[4*])[nH]c1cc([3*])c([2*])cc12,CORE153_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,219.287,223.216,-1772486.893,-7.727974567,1.122916735,-0.464544537,-0.408547241,-1.477816053,30.39631107,44.37596883,19.07934522,27.73361916,1.474146649,0.021203171,3.311984705,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016,6596.734109,6596.734109,1,CORE153_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.036117993,15.20391447,1.68e-12,3045.80089,3024.550312,4.48e-10,4.45e-10,2231578079.0,2247242117.0,0.000179656,5.99e-05,0,1.215010409,0.035418305,2,1.6444862410200602,1.6020776390330635,2.919345405904288,GAFF2_mod
fceb5459-45c1-4a36-a3c3-83d041b33650,CORE45_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])on2nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])on2nc([3*])c([2*])c12,CORE45_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.23,192.128,-1611480.98,-8.220368449,1.893020427,-0.549335499,-3.14102089,-2.319466125,21.50993498,23.5655941,22.25822947,18.70598137,-2.260521719,-0.205252902,3.187840334,34,10,888/888/888/888/888/888/888/888/888/888,888,0,6417.944109277987/6417.944109277987/6417.944109277987/6417.944109277987/6417.944109277987/6417.944109277987/6417.944109277987/6417.944109277987/6417.944109277987/6417.944109277987,6417.944109,6417.944109,1,CORE45_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136661559,13.38357212,3.87e-13,3238.111767,3232.014113,2.49e-10,2.48e-10,4019244143.0,4026841430.0,7.43e-05,2.48e-05,0,1.085948863,0.012937782,3,1.5690811602554422,3.943057801617989,2.547964550468565,GAFF2_mod
616455b4-ee42-4261-8549-2793b94206f7,CORE42_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2oc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2oc([3*])c([2*])c12,CORE42_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.226,192.56,-1621636.642,-7.983255367,2.33162625,-0.786695993,-0.987782497,-1.048122491,21.32352762,23.03132327,23.68743319,17.2518264,-2.172355951,1.332910335,1.206170012,34,10,888/888/888/888/888/888/888/888/888/888,888,0,6417.808109277995/6417.808109277995/6417.808109277995/6417.808109277995/6417.808109277995/6417.808109277995/6417.808109277995/6417.808109277995/6417.808109277995/6417.808109277995,6417.808109,6417.808109,1,CORE42_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.123266649,12.36873234,6.21e-13,3056.157971,3024.898221,3.27e-10,3.24e-10,3057838134.0,3089456567.0,0.000195488,6.52e-05,0,1.038908442,0.043566672,3,1.5550712784195597,1.6410867140166165,2.4571551229654442,GAFF2_mod
225fa1f4-37a1-4e80-9be9-8c7aa6c66d0e,CORE154_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCc1nc2c(cc1CC[4*])[nH]c1nc([3*])c([2*])nc12,CORE154_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.251,210.664,-1898871.454,-8.517056045,0.205304283,-1.296379148,2.862815489,-1.859144451,28.39282025,42.23081015,24.19477159,18.75287902,-2.609354806,0.073161046,-4.130441304,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801,7352.407109,7352.407109,1,CORE154_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.146215525,15.73089665,4.72e-15,2719.994123,2691.434198,2.94e-10,2.91e-10,3397480738.0,3433546489.0,0.000179067,5.97e-05,0,1.212652438,0.021645953,2,1.6604834479640738,3.6514010337282325,2.969857718962659,GAFF2_mod
fc37f723-8b1c-4f25-b302-2f9e737d8ff5,CORE70_SC0_LADDER,CH3,,[1*]C1C([4*])NC2CC([3*])C([2*])CC21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([4*])NC2CC([3*])C([2*])CC21,CORE70_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,121.183,136.728,-968380.2507,-8.883662653,2.821343819,0.551860403,1.07988979,-0.319556703,14.35120141,16.0728235,14.25121478,12.72956595,-0.041135306,0.574296511,-0.240718035,43,10,864/864/864/864/864/864/864/864/864/864,864,0,5228.99310927797/5228.99310927797/5228.99310927797/5228.99310927797/5228.99310927797/5228.99310927797/5228.99310927797/5228.99310927797/5228.99310927797/5228.99310927797,5228.993109,5228.993109,1,CORE70_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.00194657,20.76893875,3.12e-13,3618.554152,3609.81009,2.79e-10,2.79e-10,3581567728.0,3590291012.0,8.84e-05,2.95e-05,0,1.326741285,0.038953557,0,1.510474618660038,1.2541245350354153,2.608274858616187,GAFF2_mod
4b5cfc21-b2a0-4c89-b754-a074c29c706a,CORE10_SC0_LADDER,CH3,,[1*]c1cc([2*])c([3*])cc1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1cc([2*])c([3*])cc1[4*],CORE10_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,74.082,83.656,-610096.5492,-9.378865226,1.958919812,1.92e-05,-2.96e-06,2.46e-06,9.963768681,11.74660835,11.74878789,6.395909802,0.000224824,0.12143676,-0.011310658,90,10,724/724/724/724/724/724/724/724/724/724,724,0,6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057/6685.504109278057,6685.504109,6685.504109,1,CORE10_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.205663802,18.63005023,1.71e-12,2681.525563,2586.713846,5.79e-10,5.58e-10,1735059854.0,1798277293.0,0.000468181,0.00015606,0,1.024397379,0.55550633,0,1.7540164892929904,1.9581961086673622e-05,3.1009712237117073,GAFF2_mod
13520c80-d98a-49ba-9c1f-c68a673c5bcf,CORE19_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2cc([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2cc([3*])c([2*])nc12,CORE19_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,142.161,141.528,-1204437.724,-8.000774147,1.369981375,-1.396194147,3.592501845,0.774603358,17.99319248,24.60945674,18.36722751,11.00289319,-1.041104348,-0.426480376,1.620734657,50,10,854/854/854/854/854/854/854/854/854/854,854,0,7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802,7126.174109,7126.174109,1,CORE19_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.230838884,13.95050606,1.3e-13,2757.309522,2724.926679,2.08e-10,2.05e-10,4815137874.0,4872371182.0,0.000166009,5.53e-05,0,1.375602812,0.079212625,1,1.7152731562819505,3.931340479362013,3.3177648126614447,GAFF2_mod
e82fce4c-cf08-4c02-b150-49bf3273024a,CORE93_SC7_LADDER,CH3,,[1*]CCCCCCCc1c(CCCCCCC[4*])nn2cc3nc([3*])c([2*])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,[1*]CCCCCCCc1c(CCCCCCC[4*])nn2cc3nc([3*])c([2*])cc3nc12,CORE93_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,362.521,379.024,-2931509.97,-7.803564578,-0.552267878,-0.609881022,1.266441072,-1.082316375,46.95099133,41.90405976,60.5791129,38.36980132,4.621733186,3.370765331,-2.716763808,17,10,973/973/973/973/973/973/973/973/973/973,973,0,6180.9811092779755/6180.9811092779755/6180.9811092779755/6180.9811092779755/6180.9811092779755/6180.9811092779755/6180.9811092779755/6180.9811092779755/6180.9811092779755/6180.9811092779755,6180.981109,6180.981109,1,CORE93_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.074668916,19.17048942,8.9e-13,3522.243845,3429.018129,2.8e-10,2.72e-10,3582983866.0,3680705180.0,0.000305153,0.000101718,0,1.145665583,0.05314908,7,1.6196232637295194,1.7740452602561791,2.76884509941386,GAFF2_mod
1d6819f0-ac68-44d0-ad5c-6040a542ecec,CORE93_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])nn2cc3nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])nn2cc3nc([3*])c([2*])cc3nc12,CORE93_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.305,245.176,-2105324.133,-7.824073262,-0.563809248,1.509928688,0.311508946,-1.042793456,32.7682319,46.88115188,26.82322387,24.60031994,-5.340815418,-1.534702705,-4.328413298,28,10,928/928/928/928/928/928/928/928/928/928,928,0,7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278/7026.664109278,7026.664109,7026.664109,1,CORE93_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117008549,16.37074483,5.67e-14,2955.516029,2905.122481,2.53e-10,2.49e-10,3952896533.0,4021376217.0,0.000217767,7.26e-05,0,1.146075868,0.048712394,3,1.659342714149137,1.8612739342073903,2.8994941109998247,GAFF2_mod
d1c2a80e-acb4-46b4-87a2-be1c05770bce,CORE163_SC3_LADDER,CH3,,[1*]CCCc1cc2oc3c([2*])c([3*])cn3c2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2oc3c([2*])c([3*])cn3c2cc1CCC[4*],CORE163_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,239.352,-1973121.805,-7.809029339,1.408441019,-2.339289223,1.033035881,0.653957235,30.07620469,41.64830875,27.04873593,21.53156938,-0.278878897,0.621882138,3.3940796,28,10,961/961/961/961/961/961/961/961/961/961,961,0,6899.882109278007/6899.882109278007/6899.882109278007/6899.882109278007/6899.882109278007/6899.882109278007/6899.882109278007/6899.882109278007/6899.882109278007/6899.882109278007,6899.882109,6899.882109,1,CORE163_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.090037098,15.33289669,1.88e-13,3046.538862,3040.844421,3.11e-10,3.11e-10,3214499869.0,3220559148.0,7.96e-05,2.65e-05,0,1.047927905,0.069565397,3,1.613925715938897,2.639525954690773,2.652684121568882,GAFF2_mod
08970176-b061-49ed-9d90-5a0d0fc9b846,CORE44_SC3_LADDER,CH3,,[1*]CCCc1oc2nc([2*])c([3*])n2c1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1oc2nc([2*])c([3*])n2c1CCC[4*],CORE44_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.23,191.552,-1611656.122,-8.414766714,2.211238498,-0.008791833,-5.002404915,-0.291059575,21.44828444,25.25637619,22.66218885,16.42628829,-1.87018374,-1.571723767,1.10847222,34,10,888/888/888/888/888/888/888/888/888/888,888,0,6417.944109277988/6417.944109277988/6417.944109277988/6417.944109277988/6417.944109277988/6417.944109277988/6417.944109277988/6417.944109277988/6417.944109277988/6417.944109277988,6417.944109,6417.944109,1,CORE44_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117288644,12.55902128,6.48e-13,3161.949847,3122.885072,4.63e-10,4.57e-10,2167886340.0,2194498717.0,0.000256699,8.56e-05,0,1.160882399,0.046002068,3,1.5553911826537903,5.010872968469949,2.5801241300771567,GAFF2_mod
6510bae4-105c-4bed-a801-0fd16fa80464,CORE161_SC1_LADDER,CH3,,[1*]Cc1ncc(Nc2cc([2*])c([3*])[nH]2)cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1ncc(Nc2cc([2*])c([3*])[nH]2)cc1C[4*],CORE161_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.214,181.584,-1553188.058,-8.054697322,1.727677314,1.481865007,-1.104414405,1.565333805,22.56258187,28.73677641,21.738658,17.2123112,-1.614226358,1.288878307,-1.503570475,38,10,878/878/878/878/878/878/878/878/878/878,878,0,6980.256109278007/6980.256109278007/6980.256109278007/6980.256109278007/6980.256109278007/6980.256109278007/6980.256109278007/6980.256109278007/6980.256109278007/6980.256109278007,6980.256109,6980.256109,1,CORE161_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.239569093,26.55473981,8.19e-13,2971.509531,2962.890006,1.99e-10,1.98e-10,5047300941.0,5062403631.0,7.97e-05,2.66e-05,0,1.550422335,0.028198987,1,1.6966464052352164,2.4219671752561784,3.429031359397582,GAFF2_mod
4480f199-b438-4a0e-8e50-da608517a6ac,CORE24_SC2_LADDER,CH3,,[1*]CCc1nc2nc([2*])c([3*])nc2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1nc2nc([2*])c([3*])nc2nc1CC[4*],CORE24_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,184.202,177.984,-1595336.058,-9.264791369,-0.46830783,-1.261297799,0.46105705,0.086802049,22.44371283,30.89358213,20.64437418,15.79318219,-4.561692774,-1.99937742,-2.312116427,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7386.204109278003/7386.204109278003/7386.204109278003/7386.204109278003/7386.204109278003/7386.204109278003/7386.204109278003/7386.204109278003/7386.204109278003/7386.204109278003,7386.204109,7386.204109,1,CORE24_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.098154122,21.99054081,6.26e-13,2690.401426,2681.935733,4.04e-10,4.03e-10,2472925469.0,2480718230.0,0.000111627,3.72e-05,0,1.064459239,0.048482932,2,1.5901125820410174,1.3457266946997617,2.5929172625651513,GAFF2_mod
d6e15923-f560-4a7e-b0a2-3b9eb1fa704d,CORE119_SC2_LADDER,CH3,,[1*]CCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CC[4*],CORE119_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.248,205.456,-1766584.832,-7.543463747,1.827877877,1.156965251,-0.845352037,0.163412883,26.36989523,37.32210724,24.86552131,16.92205714,-1.517909584,1.937749094,-1.471567934,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017,6923.308109,6923.308109,1,CORE119_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.167889347,14.02717449,5.5e-13,2863.246066,2848.21304,3.47e-10,3.45e-10,2881797011.0,2897005387.0,0.000142223,4.74e-05,0,1.277136812,0.036993837,2,1.6647862991563407,1.4421832161039434,3.048650233858665,GAFF2_mod
1b5b978b-89f9-4590-b6ef-daaa796728c3,CORE93_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nn2cc3nc([3*])c([2*])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,[1*]CCc1c(CC[4*])nn2cc3nc([3*])c([2*])cc3nc12,CORE93_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.251,211.288,-1898774.308,-7.818628894,-0.550927005,1.302311899,1.098186334,0.249937637,29.16920296,44.24482979,26.43171532,16.83106376,-1.009429783,3.903152153,-0.005719646,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.4071092780105/7352.4071092780105/7352.4071092780105/7352.4071092780105/7352.4071092780105/7352.4071092780105/7352.4071092780105/7352.4071092780105/7352.4071092780105/7352.4071092780105,7352.407109,7352.407109,1,CORE93_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.1497855,16.475384,4.44e-13,2784.483115,2746.635401,3.6e-10,3.55e-10,2789798764.0,2828255015.0,0.000228661,7.62e-05,0,1.18390994,0.0847391,2,1.686376470904186,1.7217718573755612,3.0277755416192567,GAFF2_mod
a0288934-2a62-4a48-987a-faacf83e0fef,CORE135_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])cn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1nc2c(cc1CC[4*])cn1cc([3*])c([2*])cc21,CORE135_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.275,218.912,-1814526.997,-6.994368633,0.797989593,0.992255557,-1.801816061,0.405180506,31.03008823,46.66028569,28.07253606,18.35744296,1.639155377,1.336842592,-2.597041298,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6846.649109278016/6846.649109278016/6846.649109278016/6846.649109278016/6846.649109278016/6846.649109278016/6846.649109278016/6846.649109278016/6846.649109278016/6846.649109278016,6846.649109,6846.649109,1,CORE135_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.121165902,15.3247097,4.33e-13,2986.539264,2953.213505,3.64e-10,3.6e-10,2753007599.0,2784393485.0,0.000211296,7.04e-05,0,1.390529911,0.055583227,2,1.728225078877713,2.0964931315216258,3.377291834261877,GAFF2_mod
63f47f1e-d2d7-413d-829e-354052e80c2c,CORE4_SC3_LADDER,CH3,,[1*]CCCc1c([2*])c([3*])n(C)c1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1c([2*])c([3*])n(C)c1CCC[4*],CORE4_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,161.248,185.944,-1275017.406,-7.725472715,2.715043656,-1.601220494,-0.860288264,0.73155672,20.39187187,22.28589187,19.4343322,19.45539153,1.548422215,-1.098174258,1.720137575,33,10,895/895/895/895/895/895/895/895/895/895,895,0,5339.30810927797/5339.30810927797/5339.30810927797/5339.30810927797/5339.30810927797/5339.30810927797/5339.30810927797/5339.30810927797/5339.30810927797/5339.30810927797,5339.308109,5339.308109,1,CORE4_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.994608299,13.41206038,3.97e-13,3698.99943,3599.152636,2.76e-10,2.69e-10,3624177190.0,3725224816.0,0.000301428,0.000100476,0,1.072204756,0.052854087,3,1.5473340742505268,1.9593820970292894,2.466447493336735,GAFF2_mod
44582d8c-1aae-4670-95d1-05405d9ef3f8,CORE86_SC3_LADDER,CH3,,[1*]CCCC1C(CCC[4*])NC2NC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCC1C(CCC[4*])NC2NC([3*])C([2*])C21,CORE86_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.306,216.344,-1526820.671,-8.682540654,2.763728667,-1.002528119,-1.070940879,-0.208603687,22.89911558,26.08367204,23.43320902,19.18046568,0.511100578,0.238217107,0.282198131,27,10,922/922/922/922/922/922/922/922/922/922,922,0,5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796,5210.386109,5210.386109,1,CORE86_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.977897787,13.49427942,1.58e-13,3615.78195,3594.957913,2.71e-10,2.69e-10,3690778583.0,3712170959.0,0.000135392,4.51e-05,0,1.090732953,0.074388043,3,1.4992365437773352,1.4817194383313477,2.3384431671974095,GAFF2_mod
42057305-1447-4f4b-8f12-8ea448565fd8,CORE113_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])[nH]c1nc([3*])c([2*])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,[1*]Cc1nc2c(cc1C[4*])[nH]c1nc([3*])c([2*])nc12,CORE113_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.197,176.8,-1692328.701,-8.518954103,0.237638237,-1.899003584,-3.187406368,-0.633258003,24.59898421,38.27579758,22.43219869,13.08895634,-0.310687632,2.108138559,1.423506977,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025,7980.201109,7980.201109,1,CORE113_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.235953079,15.37231195,5.7e-14,2563.690084,2551.896239,2.37e-10,2.35e-10,4227286475.0,4246852295.0,0.000106712,3.56e-05,0,1.268656469,0.11254002,1,1.7199053518769372,3.763879602906467,3.226730888414931,GAFF2_mod
80c15573-528d-4102-809c-68ddeca6f780,CORE97_SC5_LADDER,CH3,,[1*]CCCCCc1cc2cc3c([2*])c([3*])oc3nc2cc1CCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCc1cc2cc3c([2*])c([3*])oc3nc2cc1CCCCC[4*],CORE97_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,305.421,316.544,-2486391.562,-8.105952577,0.310715565,-0.868616579,2.251508074,-1.348849918,40.81850068,60.1663204,35.96257507,26.32660658,4.262589324,1.396322662,-3.092799769,20,10,924/924/924/924/924/924/924/924/924/924,924,0,6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988,6126.544109,6126.544109,1,CORE97_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.070381332,20.50525632,4.01e-13,3379.379374,3302.673834,2.81e-10,2.75e-10,3559397006.0,3642053962.0,0.000277091,9.24e-05,0,1.076966208,0.069571404,5,1.6412774668640775,2.7646300783087527,2.770757931235763,GAFF2_mod
9a88cd5c-7242-48ae-946a-0acf1440c413,CORE132_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])c3c12,CORE132_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.187,160.728,-1449826.595,-6.802679548,2.561862356,-0.331487448,-3.450005217,-1.296969774,20.307627,27.94706935,20.38446447,12.59134717,-1.095207258,0.26479098,1.340719798,43,10,864/864/864/864/864/864/864/864/864/864,864,0,7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014,7293.165109,7293.165109,1,CORE132_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.442288332,14.25948809,2.47e-13,3191.046379,3184.702045,1.6e-10,1.59e-10,6271031281.0,6283477093.0,-6.86e-05,-2.29e-05,0,1.734912537,0.114522501,1,1.8236678993880149,3.7006148840670225,4.060677144258294,GAFF2_mod
5f552b80-c381-4721-832c-e06b7a2eef97,CORE1_SC1_LADDER,CH3,,[1*]Cc1cc([2*])c([3*])nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc([2*])c([3*])nc1C[4*],CORE1_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,103.124,112.24,-858794.7285,-9.131183716,1.622719914,-0.537973596,2.031104845,-0.292260961,13.03489025,16.22974518,14.09524511,8.779680464,-0.157636951,-0.85942455,-0.954994918,62,10,810/810/810/810/810/810/810/810/810/810,810,0,6411.812109278013/6411.812109278013/6411.812109278013/6411.812109278013/6411.812109278013/6411.812109278013/6411.812109278013/6411.812109278013/6411.812109278013/6411.812109278013,6411.812109,6411.812109,1,CORE1_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.112937883,33.78890818,1.05e-13,2771.4365,2728.036712,2.7e-10,2.65e-10,3710711787.0,3769737514.0,0.000208318,6.94e-05,0,1.120634876,0.134493123,1,1.627931033159222,2.1213719501068855,2.770794324722852,GAFF2_mod
8c888c72-c354-49d6-91d2-a19eb2a007da,CORE93_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])nn2cc3nc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])nn2cc3nc([3*])c([2*])cc3nc12,CORE93_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,278.359,278.6,-2311866.214,-7.802545274,-0.536002265,1.175513354,0.28932586,1.077900379,36.60986184,53.68751156,27.5392514,28.60282256,0.792929291,-0.036468282,4.734884781,24,10,940/940/940/940/940/940/940/940/940/940,940,0,6698.740109277994/6698.740109277994/6698.740109277994/6698.740109277994/6698.740109277994/6698.740109277994/6698.740109277994/6698.740109277994/6698.740109277994/6698.740109277994,6698.740109,6698.740109,1,CORE93_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.104410588,16.81729287,2.1e-13,3149.21623,3125.946415,2.53e-10,2.52e-10,3945199965.0,3974572875.0,0.000147057,4.9e-05,0,1.155677463,0.119001528,4,1.6537518958145865,1.6209288466016676,2.8905727959103387,GAFF2_mod
1776e6f6-f990-4ea0-bf0d-6d9a1a75e0d9,CORE103_SC3_LADDER,CH3,,[1*]CCCc1cc2c(cc1CCC[4*])cn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2c(cc1CCC[4*])cn1cc([3*])c([2*])cc21,CORE103_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,247.341,257.264,-1978934.872,-6.787966987,1.074018594,1.440997292,0.097213663,-0.171062803,35.27619749,50.30337235,33.18782087,22.33739924,-3.730357158,-1.357884946,-2.172554215,25,10,904/904/904/904/904/904/904/904/904/904,904,0,6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002,6201.649109,6201.649109,1,CORE103_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.05788674,15.56180926,2.77e-13,3131.051976,3056.1731,4.6e-10,4.49e-10,2179140382.0,2232283981.0,0.000347137,0.000115712,0,1.177867623,0.06154663,3,1.6862284455250849,1.4543679638920226,3.0212339934979444,GAFF2_mod
50871749-6397-4fce-adf7-dcd2a984e345,CORE8_SC1_LADDER,CH3,,[1*]CC1C(C[4*])OC([3*])C1[2*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1C(C[4*])OC([3*])C1[2*],CORE8_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,96.129,110.792,-817169.8558,-9.398762674,2.801177118,-1.229794366,1.199161121,-0.2249698,10.92685304,11.01620323,11.4241954,10.34016048,0.127406082,-0.639592852,-0.639195595,55,10,829/829/829/829/829/829/829/829/829/829,829,0,5305.219109277971/5305.219109277971/5305.219109277971/5305.219109277971/5305.219109277971/5305.219109277971/5305.219109277971/5305.219109277971/5305.219109277971/5305.219109277971,5305.219109,5305.219109,1,CORE8_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.089036055,14.30222448,1.4e-12,3390.630047,3328.262054,3.63e-10,3.56e-10,2763329072.0,2814796597.0,0.00028659,9.55e-05,0,1.188923095,0.018979,1,1.5369259490316936,1.7323374347035736,2.551064467806972,GAFF2_mod
9f96296d-46f2-42dc-a4ff-bce014a72298,CORE156_SC4_LADDER,CH3,,[1*]CCCCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CCCC[4*],CORE156_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,275.472,-2127519.115,-7.202971873,1.598402459,-1.727539157,-0.094085211,-1.134308727,34.58644155,43.47904868,35.10191086,25.1783651,-3.57208857,2.091470289,0.600642482,23,10,924/924/924/924/924/924/924/924/924/924,924,0,6098.680109277989/6098.680109277989/6098.680109277989/6098.680109277989/6098.680109277989/6098.680109277989/6098.680109277989/6098.680109277989/6098.680109277989/6098.680109277989,6098.680109,6098.680109,1,CORE156_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.080602469,23.05807055,2.11e-13,3379.224511,3336.302784,2.94e-10,2.9e-10,3407377636.0,3451013488.0,0.000211784,7.06e-05,0,1.188788132,0.069572539,4,1.6318136703404311,2.0687918827290352,2.851603986709909,GAFF2_mod
c90e9957-a8d9-45d3-b1e1-7bde9ac8e258,CORE98_SC1_LADDER,CH3,,[1*]Cc1cc2cc3c([2*])c([3*])nc3cc2[nH]c1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2cc3c([2*])c([3*])nc3cc2[nH]c1C[4*],CORE98_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.221,185.208,-1607940.148,-6.790700048,-0.307372126,-8.389458682,-4.854265714,1.002409378,29.01311924,42.1421299,30.32883659,14.56839123,10.34868246,-4.04272492,-0.060522159,38,10,878/878/878/878/878/878/878/878/878/878,878,0,7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032,7322.522109,7322.522109,1,CORE98_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.201480004,17.27221052,3.95e-13,2781.325112,2759.90528,2.6e-10,2.58e-10,3842053440.0,3871868312.0,0.000149115,4.97e-05,0,1.258802243,0.06879805,1,1.8786987230613517,9.744318198837899,3.7883111350323535,GAFF2_mod
3bdf9b9f-ebe0-47d7-af17-797b083c2082,CORE21_SC7_LADDER,CH3,,[1*]CCCCCCCc1c(CCCCCCC[4*])oc2[nH]c([3*])c([2*])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,[1*]CCCCCCCc1c(CCCCCCC[4*])oc2[nH]c([3*])c([2*])c12,CORE21_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,299.458,328.856,-2395677.512,-7.666037484,2.404894832,0.233415549,0.744438508,-0.540203148,35.39057661,37.83755272,37.30281225,31.03136486,-1.953984161,-1.443449855,-0.794575704,18,10,922/922/922/922/922/922/922/922/922/922,922,0,5408.368109277963/5408.368109277963/5408.368109277963/5408.368109277963/5408.368109277963/5408.368109277963/5408.368109277963/5408.368109277963/5408.368109277963/5408.368109277963,5408.368109,5408.368109,1,CORE21_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.054774315,14.88980005,9.1e-13,4193.791202,3937.770577,2.52e-10,2.37e-10,3963622878.0,4220977373.0,0.000476217,0.000158739,0,1.243524458,0.064334392,7,1.54144238461198,0.9489420170997527,2.619569083078267,GAFF2_mod
cd0dfd9c-4615-49ed-9c7b-d0ba20007bb0,CORE141_SC5_LADDER,CH3,,[1*]CCCCCc1nc2c(nc1CCCCC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCc1nc2c(nc1CCCCC[4*])Cc1cc([3*])c([2*])cc1C2,CORE141_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,318.464,335.904,-2537524.45,-8.851472738,0.977157262,-0.499100688,0.31455665,0.026558342,40.89337068,52.59395679,36.39777307,33.68838219,-6.073653557,-2.693449626,-4.471184127,19,10,954/954/954/954/954/954/954/954/954/954,954,0,6068.940109277986/6068.940109277986/6068.940109277986/6068.940109277986/6068.940109277986/6068.940109277986/6068.940109277986/6068.940109277986/6068.940109277986/6068.940109277986,6068.940109,6068.940109,1,CORE141_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.035169932,24.6409385,5.42e-13,3529.713089,3470.511042,2.9e-10,2.85e-10,3448784929.0,3507638580.0,0.000243087,8.1e-05,0,1.035903624,0.11595995,5,1.5853603992243734,0.5905529005525965,2.5492712194288645,GAFF2_mod
6136fd22-5f8f-4ef0-b1ca-2efb1e5ad3f0,CORE164_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])[nH]n1cc([3*])c([2*])c21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2c(cc1C[4*])[nH]n1cc([3*])c([2*])c21,CORE164_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,175.608,-1507800.904,-7.407285815,1.491610298,-1.988090952,-1.104208998,0.808993994,23.9559416,34.97289656,23.30479148,13.59013676,-1.47835116,2.050298313,0.257731895,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027,7226.524109,7226.524109,1,CORE164_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.186782841,14.34449083,7.6e-13,2907.576847,2810.63387,3.89e-10,3.76e-10,2571085933.0,2659783799.0,0.000385747,0.000128582,0,1.209747975,0.045579402,1,1.7271655651299707,2.413763539996514,3.1928488643707307,GAFF2_mod
95f30313-a506-4b6a-8f80-fdce8c4e0c03,CORE43_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])[nH]n2cc([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])[nH]n2cc([3*])c([2*])c12,CORE43_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,242.366,265.912,-1930342.89,-7.147106377,2.097045632,1.114407184,-2.4954543,0.323375076,30.25048634,30.42826471,34.27334922,26.04984509,1.216486217,2.059550931,-1.764008991,23,10,924/924/924/924/924/924/924/924/924/924,924,0,5592.5421092779725/5592.5421092779725/5592.5421092779725/5592.5421092779725/5592.5421092779725/5592.5421092779725/5592.5421092779725/5592.5421092779725/5592.5421092779725/5592.5421092779725,5592.542109,5592.542109,1,CORE43_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.073993753,13.81288079,4.79e-13,4006.173466,3818.166471,2.55e-10,2.43e-10,3924520348.0,4117831455.0,0.000413513,0.000137838,0,1.333132566,0.024326968,5,1.591448817495652,2.7520477784583073,2.865841904708309,GAFF2_mod
ab4229ed-9d39-49fa-b9ee-c544c1b4e831,CORE161_SC6_LADDER,CH3,,[1*]CCCCCCc1ncc(Nc2cc([2*])c([3*])[nH]2)cc1CCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1ncc(Nc2cc([2*])c([3*])[nH]2)cc1CCCCCC[4*],CORE161_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,323.484,349.0,-2585918.633,-8.041426901,1.5848039,-2.225417786,-0.476102168,-0.644404201,40.62856302,40.32845135,46.96249687,34.59474083,7.077663882,2.702822476,-0.488499918,18,10,958/958/958/958/958/958/958/958/958/958,958,0,5840.836109277975/5840.836109277975/5840.836109277975/5840.836109277975/5840.836109277975/5840.836109277975/5840.836109277975/5840.836109277975/5840.836109277975/5840.836109277975,5840.836109,5840.836109,1,CORE161_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.064904676,19.56901379,8.65e-13,3576.216241,3470.699257,2.63e-10,2.55e-10,3802807070.0,3918653359.0,0.000312996,0.000104332,0,1.319310903,0.052266686,6,1.5898215651919205,2.365251439252472,2.846843512149288,GAFF2_mod
984f6bd9-0af6-4e52-9831-b9e491602ae8,CORE39_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2nc([3*])c([2*])nc12,CORE39_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,170.752,-1453119.64,-8.299396259,0.785579613,-0.842178335,2.588320932,-0.274682532,21.0456845,24.74919423,24.57615167,13.81170759,-3.58352791,0.608897232,-1.056714984,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999,6866.244109,6866.244109,1,CORE39_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125139682,13.96584724,1.28e-14,2885.628133,2853.918445,3.09e-10,3.06e-10,3237309226.0,3273272159.0,0.000191553,6.39e-05,0,1.292622639,0.059724576,2,1.6147966507898581,2.735711989292486,2.900190862402143,GAFF2_mod
4403316a-fe89-485e-8c95-83c4c4201b95,CORE156_SC5_LADDER,CH3,,[1*]CCCCCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CCCCC[4*],CORE156_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,292.426,309.696,-2334066.199,-7.199511274,1.60483941,-1.415874368,-1.672923245,0.258244263,38.24942904,37.1825563,49.59085878,27.97487202,4.355125064,0.589567083,3.306226825,20,10,924/924/924/924/924/924/924/924/924/924,924,0,5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984,5866.644109,5866.644109,1,CORE156_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.070414788,20.10807889,4.62e-13,3485.006185,3439.535063,2.39e-10,2.35e-10,4192829553.0,4248311180.0,0.000196518,6.55e-05,0,1.16718299,0.085126284,5,1.6242233986119137,2.2068218117902365,2.805284638598435,GAFF2_mod
2deb79de-8ab7-4c90-8882-18e43aa74796,CORE7_SC1_LADDER,CH3,,[1*]CC1NC([2*])C([3*])NC1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1NC([2*])C([3*])NC1C[4*],CORE7_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,110.16,126.008,-910397.2591,-8.448714466,2.877202715,-1.125477182,-1.151633063,-0.712448081,13.09006297,13.44712217,13.56239787,12.26066888,-0.753438417,-0.965717864,-0.254894321,47,10,850/850/850/850/850/850/850/850/850/850,850,0,5195.644109277964/5195.644109277964/5195.644109277964/5195.644109277964/5195.644109277964/5195.644109277964/5195.644109277964/5195.644109277964/5195.644109277964/5195.644109277964,5195.644109,5195.644109,1,CORE7_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.111390418,40.07824109,7.8e-13,3824.800021,3823.397076,2.6e-10,2.6e-10,3849170024.0,3850578257.0,-9.34e-06,-3.11e-06,0,2.950881079,0.14920694,1,1.5807216140832085,1.7608349914509327,4.449561900229824,GAFF2_mod
b0d22974-b029-4e00-bdab-edd4ccf2070e,CORE125_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2c(cc1CCCCCC[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]CCCCCCc1cc2c(cc1CCCCCC[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE125_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,320.48,342.8,-2540617.221,-7.194893149,2.071434877,-1.644777341,2.577602068,1.352131854,42.06338442,32.52430217,53.67248093,39.99337016,-4.458713772,-2.163350473,-7.233982649,18,10,940/940/940/940/940/940/940/940/940/940,940,0,5786.764109277978/5786.764109277978/5786.764109277978/5786.764109277978/5786.764109277978/5786.764109277978/5786.764109277978/5786.764109277978/5786.764109277978/5786.764109277978,5786.764109,5786.764109,1,CORE125_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.078057854,14.78527333,8.8e-13,3590.93922,3486.444944,2.65e-10,2.57e-10,3776106868.0,3889133432.0,0.000315145,0.000105048,0,1.233702179,0.083159532,6,1.6325234384301095,3.3432896184785403,2.8988349560236673,GAFF2_mod
8dc4d725-20a9-4e3b-92e9-2865f499328f,CORE90_SC2_LADDER,CH3,,[1*]CCc1nc2cc3cc([2*])c([3*])cc3cc2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1nc2cc3cc([2*])c([3*])cc3cc2nc1CC[4*],CORE90_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,232.286,229.056,-1914697.853,-7.933005252,-0.293977567,-0.789105821,0.032324647,0.000129825,33.02579543,52.12883446,20.30048844,26.64806339,-1.292552367,-0.167878067,-4.290140947,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6986.70410927802/6986.70410927802/6986.70410927802/6986.70410927802/6986.70410927802/6986.70410927802/6986.70410927802/6986.70410927802/6986.70410927802/6986.70410927802,6986.704109,6986.704109,1,CORE90_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.041093422,32.77461154,1.27e-12,2963.48331,2814.239384,1.06e-09,1.01e-09,943098985.0,992918322.6,0.000739729,0.000246576,0,1.039795194,0.090862025,2,1.6696244590037432,0.7897676217687639,2.827441028103542,GAFF2_mod
aab6e22c-d2d3-47b9-a9e1-1daf1f35527c,CORE2_SC4_LADDER,CH3,,[1*]CCCCc1nc([2*])c([3*])nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1nc([2*])c([3*])nc1CCCC[4*],CORE2_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,188.274,208.504,-1520555.216,-9.32355078,0.984893773,0.094337538,0.542995829,0.705734816,23.25310108,21.61716593,22.58125505,25.56088227,3.013016297,-1.373504501,4.273609795,30,10,904/904/904/904/904/904/904/904/904/904,904,0,5666.344109277975/5666.344109277975/5666.344109277975/5666.344109277975/5666.344109277975/5666.344109277975/5666.344109277975/5666.344109277975/5666.344109277975/5666.344109277975,5666.344109,5666.344109,1,CORE2_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.007523368,17.73055352,3.41e-13,3436.093998,3372.436268,2.83e-10,2.78e-10,3535467886.0,3601852791.0,0.000243462,8.12e-05,0,1.043388687,0.067507789,4,1.5402961190283058,0.8954360233438525,2.4159008212936603,GAFF2_mod
269c24ec-a0dc-40a7-9eab-6b5156750165,CORE2_SC3_LADDER,CH3,,[1*]CCCc1nc([2*])c([3*])nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1nc([2*])c([3*])nc1CCC[4*],CORE2_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.22,175.504,-1314010.461,-9.373752589,0.911276164,0.085720335,-0.58188342,-0.293915051,19.61057725,19.71133092,22.66909045,16.45131038,0.784289085,-1.768437691,1.625006226,37,10,892/892/892/892/892/892/892/892/892/892,892,0,5946.264109277981/5946.264109277981/5946.264109277981/5946.264109277981/5946.264109277981/5946.264109277981/5946.264109277981/5946.264109277981/5946.264109277981/5946.264109277981,5946.264109,5946.264109,1,CORE2_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.017431915,23.38720953,7.89e-13,3264.310568,3251.443463,4.8e-10,4.78e-10,2085122152.0,2093468504.0,0.000140487,4.68e-05,0,1.044777389,0.053416352,3,1.5407948377642866,0.6575122413367992,2.418826121081074,GAFF2_mod
62952a29-6e7e-43c9-b79e-0d7953c70df2,CORE34_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])nn2nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])nn2nc([3*])c([2*])cc12,CORE34_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.257,205.456,-1659532.191,-8.277985693,0.503186792,2.548206944,-0.11519483,2.832899528,24.47830893,23.50559388,30.00954892,19.919784,-3.565808925,2.74777857,1.329453768,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988,6394.348109,6394.348109,1,CORE34_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.06173883,14.21806962,6.01e-14,3027.428248,3016.482043,2.7e-10,2.69e-10,3698665792.0,3712088669.0,0.00010224,3.41e-05,0,1.156390005,0.064480031,3,1.5719688254257207,3.8120792507568844,2.6274759931103198,GAFF2_mod
3b80aaf3-7d3d-4c20-ac71-4a3e18beba28,CORE111_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])[nH]c1cc([3*])c([2*])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,[1*]Cc1cc2c(cc1C[4*])[nH]c1cc([3*])c([2*])cc12,CORE111_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,191.233,189.064,-1565944.526,-7.717571903,1.179494356,-0.438767175,-1.571426462,0.224051117,26.58350907,39.82192664,25.6023089,14.32629165,2.174171102,-0.498676262,-1.610795647,37,10,892/892/892/892/892/892/892/892/892/892,892,0,7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036,7093.745109,7093.745109,1,CORE111_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.159298083,15.93822256,9.22e-13,2787.83048,2775.418375,2.85e-10,2.84e-10,3520009863.0,3535792446.0,0.000116697,3.89e-05,0,1.24467928,0.107430665,1,1.7478408513153543,1.6468444560310684,3.299626921526782,GAFF2_mod
c535be2d-47fd-4b82-a7b5-1b7280179a07,CORE23_SC1_LADDER,CH3,,[1*]Cc1nc2cc([2*])c([3*])cc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1nc2cc([2*])c([3*])cc2nc1C[4*],CORE23_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.172,152.056,-1304553.396,-8.98632286,0.280771444,-0.794659906,0.044244846,-0.037022959,20.09100637,29.63272727,19.33114061,11.30915124,-0.553957784,0.823616404,-0.539352326,47,10,850/850/850/850/850/850/850/850/850/850,850,0,7264.208109278028/7264.208109278028/7264.208109278028/7264.208109278028/7264.208109278028/7264.208109278028/7264.208109278028/7264.208109278028/7264.208109278028/7264.208109278028,7264.208109,7264.208109,1,CORE23_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.090830436,52.31329825,1.17e-13,2669.327804,2661.52034,3.2e-10,3.19e-10,3128002290.0,3137159729.0,9.47e-05,3.16e-05,0,1.05756648,0.09043688,1,1.6362041624563572,0.7967513238737719,2.734730541239509,GAFF2_mod
9e2717e1-54ce-491f-96c3-7287baf45871,CORE0_SC1_LADDER,CH3,,[1*]Cc1cc([2*])c([3*])cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc([2*])c([3*])cc1C[4*],CORE0_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,102.136,116.368,-816660.4313,-8.835455602,2.093312807,0.506886625,0.300994905,0.0112638,13.7615542,16.45461741,15.6157449,9.214300292,0.818425156,0.697596541,-0.864472579,58,10,816/816/816/816/816/816/816/816/816/816,816,0,5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011,5942.012109,5942.012109,1,CORE0_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.043290792,33.84050046,9e-13,3026.342034,2978.365544,4.07e-10,4e-10,2460598991.0,2500188677.0,0.000260105,8.67e-05,0,1.036978714,0.097845691,1,1.6273443165543315,0.5896260311674594,2.6852282386216846,GAFF2_mod
5fa827d2-0128-4541-ba93-64b81d7b3568,CORE156_SC1_LADDER,CH3,,[1*]Cc1cc2[nH]c3c([2*])c([3*])cn3c2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2[nH]c3c([2*])c([3*])cn3c2cc1C[4*],CORE156_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,175.488,-1507883.033,-7.192767338,1.713787416,-1.970695944,0.629801032,0.970506479,23.6698995,34.51312171,13.51633434,22.98024245,-1.744672088,0.578699313,-0.363345505,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027,7226.524109,7226.524109,1,CORE156_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.197264411,27.15464241,2.57e-13,2733.599846,2721.471272,3.53e-10,3.51e-10,2887680113.0,2901508803.0,0.000110096,3.67e-05,0,1.288552709,0.116591082,1,1.724104645486608,2.2852077956692023,3.2610895375885027,GAFF2_mod
04c5c946-628c-4045-83c4-7bbfe7739f45,CORE91_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2cc3cc([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2cc3cc([3*])c([2*])nc3nc12,CORE91_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.209,181.344,-1650179.844,-7.863277002,0.274385268,-1.900533413,3.307417237,-4.594800362,25.78078953,39.46935548,17.26621295,20.60680014,-4.131778267,1.0598403,-5.159501886,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031,7746.484109,7746.484109,1,CORE91_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.231002542,15.64170513,1.75e-13,2671.915031,2663.288894,2.67e-10,2.66e-10,3771196896.0,3783829876.0,9.32e-05,3.11e-05,0,1.46393413,0.095823475,1,1.7670634596992811,5.971869590016972,3.586447400604393,GAFF2_mod
fba28b71-4261-4634-8f51-234a1c607744,CORE17_SC3_LADDER,CH3,,[1*]CCCc1cc2nc([2*])c([3*])cc2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2nc([2*])c([3*])cc2nc1CCC[4*],CORE17_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,219.152,-1717642.546,-9.045653868,0.287040236,0.862650002,0.490889767,-0.080393734,27.36847035,33.02796604,29.37920709,19.69823793,5.772056687,-1.207544856,3.075794781,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996/6326.524109277996,6326.524109,6326.524109,1,CORE17_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.998603655,19.13673166,8.35e-13,3117.279992,3097.679432,4.22e-10,4.2e-10,2367317261.0,2382310902.0,0.000165548,5.52e-05,0,1.047938638,0.171255894,3,1.5695030206088358,0.9957916156316928,2.5112783697002596,GAFF2_mod
1a38a1a8-a8fc-44dc-8ae0-e83e1807a2ca,CORE12_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nn2cc([3*])c([2*])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,[1*]Cc1c(C[4*])nn2cc([3*])c([2*])cc12,CORE12_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,142.161,141.904,-1204372.135,-7.729379905,1.209139535,0.823745544,-1.472004193,-0.309743692,18.09905444,25.39456589,17.89816762,11.00442981,-0.56429667,-0.201233924,1.485964835,50,10,854/854/854/854/854/854/854/854/854/854,854,0,7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021,7126.174109,7126.174109,1,CORE12_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.143537144,13.55415396,3.52e-12,3430.874619,3287.868927,8.59e-10,8.24e-10,1168706420.0,1219638252.0,-0.000680298,-0.000226766,0,1.068253484,0.076784595,1,1.6556661950132696,1.7150201806985328,2.809484033309718,GAFF2_mod
a5d46983-517d-4b14-9043-1f9594662a4c,CORE104_SC4_LADDER,CH3,,[1*]CCCCc1nc2c(cc1CCCC[4*])nc1nc([3*])c([2*])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,[1*]CCCCc1nc2c(cc1CCCC[4*])nc1nc([3*])c([2*])nn12,CORE104_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,279.347,273.824,-2353994.036,-8.535763657,-0.540620897,-0.595789894,-0.947641275,1.380076426,35.5334642,51.80744582,28.31803463,26.47491215,-5.140981839,-0.571935337,-5.303970706,24,10,916/916/916/916/916/916/916/916/916/916,916,0,6722.452109277989/6722.452109277989/6722.452109277989/6722.452109277989/6722.452109277989/6722.452109277989/6722.452109277989/6722.452109277989/6722.452109277989/6722.452109277989,6722.452109,6722.452109,1,CORE104_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.108678448,15.69887228,6.42e-13,3166.267145,3085.480762,3.05e-10,2.98e-10,3274909285.0,3360671098.0,0.000301682,0.000100561,0,1.067162715,0.067166353,4,1.6298896856687657,1.7769638503574265,2.723703102449428,GAFF2_mod
e8a94667-a6e8-46ea-ad91-0f63d6d8c5e1,CORE42_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2oc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2oc([3*])c([2*])c12,CORE42_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.172,158.68,-1415087.673,-7.980431492,2.489238331,-0.201382796,1.473207003,0.704907456,17.88273668,22.41417489,17.39927867,13.83475647,-0.079661661,-0.637117313,2.133146252,43,10,864/864/864/864/864/864/864/864/864/864,864,0,6905.520109278011/6905.520109278011/6905.520109278011/6905.520109278011/6905.520109278011/6905.520109278011/6905.520109278011/6905.520109278011/6905.520109278011/6905.520109278011,6905.520109,6905.520109,1,CORE42_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.191512294,13.67202997,1.3e-12,2899.37714,2893.1182,3.11e-10,3.1e-10,3220080937.0,3227104518.0,8.44e-05,2.81e-05,0,1.051310395,0.014559186,2,1.5859257144827879,1.6455359083707082,2.5664707668577416,GAFF2_mod
b3222c78-fe9e-43b1-8f0a-f051f3c95773,CORE18_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nc2nc([3*])c([2*])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,[1*]Cc1c(C[4*])nc2nc([3*])c([2*])cn12,CORE18_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.149,136.464,-1246332.195,-7.761338006,0.232513481,-0.649970408,4.001933196,-1.829708898,16.83749002,22.90043528,16.56012255,11.05191225,0.818805939,0.844802437,-1.255911075,52,10,836/836/836/836/836/836/836/836/836/836,836,0,7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014,7461.872109,7461.872109,1,CORE18_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.252938579,17.09465752,1.83e-13,2522.546191,2508.967872,3.39e-10,3.37e-10,2950434950.0,2966549758.0,0.000136693,4.56e-05,0,1.270194993,0.051437403,1,1.6658982367481305,4.4481193203356,3.0454119282005303,GAFF2_mod
e82d86cd-cea7-4c44-a1ab-939b3458c307,CORE144_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2c1Cc1nc([2*])c([3*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1c(CCCC[4*])oc2c1Cc1nc([2*])c([3*])cc1C2,CORE144_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,279.383,288.88,-2282997.682,-7.979282643,1.31221756,-0.029860959,-1.259840055,0.285822163,33.92043944,41.0548009,34.6194184,26.08709902,0.616477269,4.140824541,-0.286070555,22,10,928/928/928/928/928/928/928/928/928/928,928,0,6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905/6164.5501092779905,6164.550109,6164.550109,1,CORE144_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.044631867,17.23182243,6.42e-13,3479.812873,3397.144649,3.21e-10,3.14e-10,3113870240.0,3189619009.0,0.000303829,0.000101276,0,1.052008333,0.052407045,4,1.5528538516396608,1.2922008164046335,2.46336341755213,GAFF2_mod
4c80cdd4-041d-4836-9d1f-e6dcb122d700,CORE145_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1c(C[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,CORE145_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.221,188.096,-1663358.451,-7.999088159,1.323894782,-0.883432728,2.50244588,-0.339105377,23.05793746,30.70313212,23.9449251,14.52575517,0.923477175,-1.517127269,-1.691315058,37,10,892/892/892/892/892/892/892/892/892/892,892,0,7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027,7241.301109,7241.301109,1,CORE145_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.121202404,18.62998867,9.03e-13,2692.814375,2680.685378,1.02e-09,1.02e-09,982666166.7,987113098.0,0.000214833,7.16e-05,0,1.100682762,0.109745016,1,1.5826793167237772,2.675384313316651,2.605556581585242,GAFF2_mod
9448353c-5052-48b7-8198-d9b48cd25e20,CORE52_SC0_LADDER,CH3,,[1*]C1C([4*])OC2CC([3*])C([2*])CC21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([4*])OC2CC([3*])C([2*])CC21,CORE52_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,122.167,133.04,-1020569.577,-9.339925448,2.741326562,-0.438041795,1.620604707,0.480916712,13.57166552,14.8278583,13.58625096,12.30088731,-0.479640558,0.196633145,-0.224629116,45,10,859/859/859/859/859/859/859/859/859/859,859,0,5515.639109277976/5515.639109277976/5515.639109277976/5515.639109277976/5515.639109277976/5515.639109277976/5515.639109277976/5515.639109277976/5515.639109277976/5515.639109277976,5515.639109,5515.639109,1,CORE52_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.035363251,19.48342998,8.31e-13,3301.136945,3270.771331,2.54e-10,2.52e-10,3938696205.0,3975273050.0,0.00016304,5.43e-05,0,1.172743036,0.03729999,0,1.4920458825555998,1.746287809726183,2.3989439516511184,GAFF2_mod
926bb94f-bbc8-402a-b2f3-ad9a12b5d49d,CORE41_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nn2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])nn2cc([3*])c([2*])nc12,CORE41_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,171.912,-1453047.338,-8.168487184,0.641812642,1.26376552,-0.606306653,-0.585635855,21.00448081,27.31702301,20.84290414,14.85351528,0.290507704,-3.917342919,0.407335864,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999,6866.244109,6866.244109,1,CORE41_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.123159828,14.27645357,2.63e-13,2846.393496,2805.744955,4.96e-10,4.89e-10,2021202093.0,2050683170.0,0.000273359,9.11e-05,0,1.060787657,0.039862255,2,1.611960460527536,1.5191051318702447,2.659204183304146,GAFF2_mod
40162c36-fbfd-46d1-b125-ada50991d0f6,CORE54_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])ON2CC([3*])C([2*])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,[1*]CCC1C(CC[4*])ON2CC([3*])C([2*])C12,CORE54_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,165.236,180.424,-1372384.023,-8.368340043,2.863698306,0.368021193,1.909421858,-0.488594755,18.60074555,20.35404563,19.6618059,15.78638513,0.302577443,-0.15290701,-0.575730092,33,10,895/895/895/895/895/895/895/895/895/895,895,0,5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967,5470.912109,5470.912109,1,CORE54_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.024915696,15.74421334,2.17e-12,3465.576906,3463.922148,3.67e-10,3.67e-10,2723663684.0,2724970758.0,2.61e-05,8.71e-06,0,1.099650448,0.05160288,2,1.4938383618652729,2.0050077967227025,2.3312034993803215,GAFF2_mod
2ad19822-514c-4ee6-b047-5a36cef72dcf,CORE110_SC3_LADDER,CH3,,[1*]CCCc1cc2c(cc3cc([3*])c([2*])cn32)nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2c(cc3cc([3*])c([2*])cn32)nc1CCC[4*],CORE110_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,248.329,252.968,-2021096.183,-7.322394955,0.498737849,1.35201053,-0.89257485,2.80946346,34.18181671,49.0646542,23.36110928,30.11968665,-4.792183449,-0.117485501,-3.896128747,26,10,914/914/914/914/914/914/914/914/914/914,914,0,6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002,6474.678109,6474.678109,1,CORE110_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.064624568,18.48844127,1.81e-13,3052.024595,3031.247744,3.1e-10,3.08e-10,3225689090.0,3247775885.0,0.000150957,5.03e-05,0,1.08040987,0.042894829,3,1.6611273843828276,3.243101489185711,2.8397540571465343,GAFF2_mod
d2bebe96-564e-4ae9-afb3-72a1a448c7ca,CORE22_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]n2nc([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]n2nc([3*])c([2*])c12,CORE22_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.138,127.896,-1146279.679,-7.850718927,2.022085905,-3.426708584,0.854419641,-1.002677736,15.38435624,19.95354546,16.32952551,9.869997759,0.762820562,0.237985826,-0.114151497,55,10,829/829/829/829/829/829/829/829/829/829,829,0,7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004,7230.714109,7230.714109,1,CORE22_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.335458462,12.51096239,8.66e-13,2745.149959,2742.886516,4.23e-10,4.23e-10,2372009956.0,2373898132.0,-6.26e-05,-2.09e-05,0,1.55353967,0.09959128,1,1.7205654052789565,3.671202430383803,3.5138849838427397,GAFF2_mod
b6a3fabd-9a65-42bd-b823-809ae348540a,CORE24_SC4_LADDER,CH3,,[1*]CCCCc1nc2nc([2*])c([3*])nc2nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1nc2nc([2*])c([3*])nc2nc1CCCC[4*],CORE24_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,240.31,244.728,-2008429.44,-9.219710703,-0.418704991,-0.07934844,-1.65763441,-0.03934823,30.00151133,25.96563292,43.01515301,21.02374806,0.893720278,-3.092756983,0.672350892,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6506.494109277985/6506.494109277985/6506.494109277985/6506.494109277985/6506.494109277985/6506.494109277985/6506.494109277985/6506.494109277985/6506.494109277985/6506.494109277985,6506.494109,6506.494109,1,CORE24_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.049777004,20.14818,1.79e-13,3186.856442,3154.220259,2.92e-10,2.89e-10,3420354262.0,3455532745.0,0.000181224,6.04e-05,0,1.060150199,0.104749642,4,1.575325634354742,1.6599988841413762,2.5418010532551705,GAFF2_mod
b1931485-1c39-414c-a3cd-09e83aef9d1c,CORE121_SC3_LADDER,CH3,,[1*]CCCc1cn2c(cc1CCC[4*])nc1oc([3*])c([2*])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,[1*]CCCc1cn2c(cc1CCC[4*])nc1oc([3*])c([2*])c12,CORE121_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.29,235.056,-2015231.34,-7.500422008,0.939254249,-1.602593729,4.032001977,1.753135762,29.8017611,39.2427994,29.16215405,21.00032986,-5.210045393,3.643361966,1.381637957,28,10,900/900/900/900/900/900/900/900/900/900,900,0,6690.244109278/6690.244109278/6690.244109278/6690.244109278/6690.244109278/6690.244109278/6690.244109278/6690.244109278/6690.244109278/6690.244109278,6690.244109,6690.244109,1,CORE121_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.121250023,15.30986804,8.16e-13,3325.206056,3264.929499,4.93e-10,4.84e-10,2027733123.0,2066207137.0,0.000310485,0.000103495,0,1.120288602,0.091263126,3,1.625441147195755,4.679618745449821,2.762347524997052,GAFF2_mod
935f4c11-0823-48f1-be60-0502d3f3b273,CORE9_SC3_LADDER,CH3,,[1*]CCCC1C([2*])C([3*])N(C)C1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCC1C([2*])C([3*])N(C)C1CCC[4*],CORE9_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,165.28,197.576,-1281337.561,-8.208901032,2.930596437,0.657681162,-0.183494915,-0.473697665,20.72803496,22.93090877,20.79768629,18.45550981,0.131800319,0.800724003,1.438561376,29,10,903/903/903/903/903/903/903/903/903/903,903,0,4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956/4811.244109277956,4811.244109,4811.244109,1,CORE9_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.981744165,15.05668999,1.18e-12,3811.915913,3739.919605,2.75e-10,2.7e-10,3632100375.0,3701989019.0,0.000254548,8.48e-05,0,1.060385507,0.035009006,3,1.533458088768366,0.8310260961648435,2.4118792170091297,GAFF2_mod
85759f59-80f4-482e-a747-6b3ae69a583a,CORE161_SC2_LADDER,CH3,,[1*]CCc1ncc(Nc2cc([2*])c([3*])[nH]2)cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1ncc(Nc2cc([2*])c([3*])[nH]2)cc1CC[4*],CORE161_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.268,215.064,-1759731.663,-8.064703396,1.626146515,1.287139788,1.656136396,-1.161683945,26.17312706,31.95424294,25.89379627,20.67134197,2.84001047,-1.244148746,0.888427877,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995/6567.432109277995,6567.432109,6567.432109,1,CORE161_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155994255,16.82848545,7.1e-13,3190.307908,3168.980644,2.49e-10,2.48e-10,4010789097.0,4037861478.0,0.000140656,4.69e-05,0,1.458492757,0.03811494,2,1.6421722224134998,2.397712698402233,3.155222365066493,GAFF2_mod
38820bdf-c939-4586-ab9e-f8694921653f,CORE165_SC2_LADDER,CH3,,[1*]CCc1cc2c(nc1CC[4*])oc1nc([3*])c([2*])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,[1*]CCc1cc2c(nc1CC[4*])oc1nc([3*])c([2*])n12,CORE165_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.224,197.328,-1850883.391,-8.738910167,0.750075755,-2.981399167,-3.964873421,3.332256946,24.64982429,34.60723911,21.57027377,17.77196,-0.428479032,-2.898948436,-3.224840865,35,10,879/879/879/879/879/879/879/879/879/879,879,0,7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008,7410.964109,7410.964109,1,CORE165_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.206799086,14.2008097,6.24e-14,2646.702918,2622.349277,2.99e-10,2.96e-10,3348044160.0,3379107561.0,0.000170959,5.7e-05,0,1.218470057,0.023466157,2,1.6288127527785985,5.976026990543616,2.871501040614196,GAFF2_mod
b1917c0e-ff83-4164-aac7-0d7ee33210f9,CORE97_SC1_LADDER,CH3,,[1*]Cc1cc2cc3c([2*])c([3*])oc3nc2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2cc3c([2*])c([3*])oc3nc2cc1C[4*],CORE97_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.205,182.128,-1660211.003,-8.142715311,0.323567998,0.073299047,2.790693651,-0.154162297,25.41444264,39.23988829,23.62715133,13.37628829,-3.314215055,-1.745614584,-0.320280958,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045,7746.324109,7746.324109,1,CORE97_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.183525316,17.5420053,1.08e-12,2654.110691,2649.47746,4.5e-10,4.5e-10,2275658905.0,2280226507.0,3.76e-05,1.25e-05,0,1.133228358,0.076039424,1,1.714652495980361,2.795909479550283,3.073261539971682,GAFF2_mod
2fff5fbd-d220-4534-9781-0317a0d3f601,CORE3_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc([3*])c1[2*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1c(C[4*])oc([3*])c1[2*],CORE3_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,92.097,98.936,-810817.7434,-8.289170966,2.800085163,-0.479728855,0.610111808,-0.098076824,10.71539622,12.26041905,12.11929764,7.76647196,0.234915788,0.21260792,-0.506866265,71,10,785/785/785/785/785/785/785/785/785/785,785,0,6557.011109278016/6557.011109278016/6557.011109278016/6557.011109278016/6557.011109278016/6557.011109278016/6557.011109278016/6557.011109278016/6557.011109278016/6557.011109278016,6557.011109,6557.011109,1,CORE3_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.075768532,10.70604118,3.26e-12,2676.67349,2661.273637,1.77e-09,1.76e-09,786912814.3,789803439.8,-0.000311692,-0.000103897,0,1.048960281,0.163348725,1,1.5441045122650163,0.7823012565416004,2.433219025797184,GAFF2_mod
6acab3dc-a7af-4140-8083-1946c0a3048e,CORE21_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2[nH]c([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2[nH]c([3*])c([2*])c12,CORE21_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.188,161.448,-1362946.404,-7.538574585,2.759441404,-0.076428971,1.039278963,0.120262972,18.82183106,23.21283536,19.77178654,13.4808713,-1.086986421,1.039162717,-0.004154103,41,10,865/865/865/865/865/865/865/865/865/865,865,0,6544.832109278001/6544.832109278001/6544.832109278001/6544.832109278001/6544.832109278001/6544.832109278001/6544.832109278001/6544.832109278001/6544.832109278001/6544.832109278001,6544.832109,6544.832109,1,CORE21_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.203931985,13.33256472,2.34e-13,3023.34344,2958.90007,2.59e-10,2.54e-10,3858376415.0,3942455650.0,0.000258805,8.63e-05,0,1.408045601,0.017941762,2,1.6373094435205264,1.0490020652871694,3.088827814841496,GAFF2_mod
23e0cec4-4c40-4f86-a0c8-528bf0368a47,CORE129_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2c(nc1CCCCCC[4*])oc1nc([3*])c([2*])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,[1*]CCCCCCc1cc2c(nc1CCCCCC[4*])oc1nc([3*])c([2*])n12,CORE129_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,323.44,331.216,-2677070.208,-8.675965041,0.804756095,3.122556891,-4.872752451,2.223137485,39.60502267,37.00309231,54.76482015,27.04715555,4.135090771,2.883175368,-0.455059528,19,10,935/935/935/935/935/935/935/935/935/935,935,0,6163.48410927798/6163.48410927798/6163.48410927798/6163.48410927798/6163.48410927798/6163.48410927798/6163.48410927798/6163.48410927798/6163.48410927798/6163.48410927798,6163.484109,6163.484109,1,CORE129_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.09506714,16.3930065,5.22e-13,3444.030131,3364.776785,2.9e-10,2.83e-10,3455754118.0,3536544698.0,0.000288274,9.61e-05,0,1.203924387,0.077996256,6,1.5916748082260959,6.1997111435509815,2.7373530821415795,GAFF2_mod
fd16acb0-8bd7-443a-a40e-b5fd8202f6f6,CORE6_SC2_LADDER,CH3,,[1*]CCC1CC([2*])C([3*])NC1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1CC([2*])C([3*])NC1CC[4*],CORE6_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,137.226,163.464,-1074827.909,-8.513049595,2.859152295,0.8840879,-0.49948948,0.493957755,16.80381898,17.29578654,17.8022451,15.3134253,-0.475797003,1.114189472,-0.550594069,35,10,879/879/879/879/879/879/879/879/879/879,879,0,4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958/4821.034109277958,4821.034109,4821.034109,1,CORE6_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.988116189,35.9056938,4.61e-13,4007.402914,3949.134708,2.81e-10,2.77e-10,3569863883.0,3623115784.0,0.000229734,7.66e-05,0,1.865335695,0.09283833,2,1.5224783585489414,1.129201230641253,3.183276047249879,GAFF2_mod
c9679f02-782c-44b1-b572-42c661f6ca18,CORE39_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])[nH]c2nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])[nH]c2nc([3*])c([2*])nc12,CORE39_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.257,204.56,-1659670.537,-8.260138534,0.770395377,1.675542864,-1.60666506,1.207081988,24.57528621,23.40358931,29.89477761,20.42749172,-3.367023951,3.718182617,-0.039092458,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988,6394.348109,6394.348109,1,CORE39_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.079511534,14.49645653,6.75e-13,3153.663711,3152.320748,3.56e-10,3.56e-10,2815248977.0,2816484796.0,3.69e-05,1.23e-05,0,1.305911439,0.082847789,3,1.5865326214883033,2.616460095220288,2.822997198046548,GAFF2_mod
db01045c-6786-438f-a54b-6f66a00cc5d9,CORE42_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2oc([3*])c([2*])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,[1*]Cc1c(C[4*])oc2oc([3*])c([2*])c12,CORE42_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.118,125.032,-1208542.242,-7.973367567,2.597834864,-0.339757947,1.679602174,-0.208051375,14.22324344,18.73669782,14.52899365,9.404038841,-0.467784305,0.135387942,-0.650774459,58,10,816/816/816/816/816/816/816/816/816/816,816,0,7680.9681092780365/7680.9681092780365/7680.9681092780365/7680.9681092780365/7680.9681092780365/7680.9681092780365/7680.9681092780365/7680.9681092780365/7680.9681092780365/7680.9681092780365,7680.968109,7680.968109,1,CORE42_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.321311531,12.38218596,1.38e-12,2463.184787,2436.991775,4.28e-10,4.23e-10,2339019656.0,2364129243.0,0.00022203,7.4e-05,0,1.054651455,0.101333848,1,1.6367351498778657,1.7262051732324788,2.7335534058457194,GAFF2_mod
34050cc6-79dc-4ff5-ac16-744cffd69e9e,CORE87_SC3_LADDER,CH3,,[1*]CCCc1oc2cc3[nH]c([2*])c([3*])[nH]c3cc2oc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1oc2cc3[nH]c([2*])c([3*])[nH]c3cc2oc1CCC[4*],CORE87_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,268.316,258.824,-2316050.734,-6.462489829,2.058104101,0.132749481,0.769337004,-1.358003598,31.98334373,41.9013233,31.51114685,22.53756103,0.632741216,0.443306839,4.327647497,25,10,904/904/904/904/904/904/904/904/904/904,904,0,6726.024109277994/6726.024109277994/6726.024109277994/6726.024109277994/6726.024109277994/6726.024109277994/6726.024109277994/6726.024109277994/6726.024109277994/6726.024109277994,6726.024109,6726.024109,1,CORE87_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.137882874,23.48731795,1.3e-12,3047.862245,3047.058901,5.38e-10,5.38e-10,1864368510.0,1864879263.0,2.57e-05,8.57e-06,0,1.222533759,0.106940901,3,1.6000931883947525,1.5664212787786085,2.782831970547285,GAFF2_mod
3b8ff1de-6f76-4ee9-9203-afdb051d6261,CORE2_SC2_LADDER,CH3,,[1*]CCc1nc([2*])c([3*])nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1nc([2*])c([3*])nc1CC[4*],CORE2_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.166,142.064,-1107462.809,-9.411014442,0.933300706,0.259732361,-0.652625042,0.109096244,16.02610035,16.51115405,18.95552602,12.61162099,-0.783357509,2.001928469,-0.322106957,47,10,850/850/850/850/850/850/850/850/850/850,850,0,6229.9261092779925/6229.9261092779925/6229.9261092779925/6229.9261092779925/6229.9261092779925/6229.9261092779925/6229.9261092779925/6229.9261092779925/6229.9261092779925/6229.9261092779925,6229.926109,6229.926109,1,CORE2_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.026054574,21.66470394,-8.85e-15,2982.319635,2955.927158,4.18e-10,4.14e-10,2391396539.0,2412745835.0,0.000194044,6.47e-05,0,1.03717028,0.060016553,2,1.5401958226533554,0.7108321428094285,2.409373452118846,GAFF2_mod
cb4f9357-f2ac-4e5f-ac70-cf27dc2b0e49,CORE86_SC0_LADDER,CH3,,[1*]C1C([4*])NC2NC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([4*])NC2NC([3*])C([2*])C21,CORE86_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,108.144,116.44,-907215.403,-8.658184286,2.463909679,1.140888391,1.706464587,0.283321796,12.07924443,12.91523732,11.26599059,12.05650537,-0.013613169,-0.338840122,0.149419123,52,10,836/836/836/836/836/836/836/836/836/836,836,0,5641.612109277975/5641.612109277975/5641.612109277975/5641.612109277975/5641.612109277975/5641.612109277975/5641.612109277975/5641.612109277975/5641.612109277975/5641.612109277975,5641.612109,5641.612109,1,CORE86_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.116609738,19.48908954,3.22e-13,3280.278945,3278.028614,3.92e-10,3.92e-10,2561124518.0,2563027623.0,8.54e-06,2.85e-06,0,1.17433445,0.05830099,0,1.541783560251471,2.072177344604538,2.551430996661701,GAFF2_mod
1e8fdf95-8290-437b-bbfd-26b622e289ab,CORE29_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])nc2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])nc2cc([3*])c([2*])cn12,CORE29_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,226.323,243.008,-1824061.65,-7.81691084,1.120497675,-3.118293203,-0.694083777,-0.197610516,28.81120528,31.63978951,30.4961564,24.29766992,-2.47364852,-1.689738463,4.19364728,26,10,914/914/914/914/914/914/914/914/914/914,914,0,5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985/5902.522109277985,5902.522109,5902.522109,1,CORE29_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.050495463,15.64909769,5.04e-13,3266.721418,3257.080854,4.22e-10,4.21e-10,2371111169.0,2378098055.0,-0.000117,-3.9e-05,0,1.098139623,0.048137817,4,1.5897172795348473,3.200711593599831,2.625340651851676,GAFF2_mod
7f4a84e7-1dcd-4b26-9716-5d58fb89c772,CORE145_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1c(CCC[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,CORE145_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,251.329,256.072,-2076453.023,-8.010182842,1.306620881,-0.256629018,-1.820396487,1.865417332,30.23168092,38.31648837,27.95728404,24.42127034,-0.102503954,-0.495739997,-4.310090603,25,10,904/904/904/904/904/904/904/904/904/904,904,0,6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998/6301.349109277998,6301.349109,6301.349109,1,CORE145_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.064616041,17.56037149,1.11e-12,3302.297364,3253.865005,3.8e-10,3.75e-10,2628474765.0,2667254879.0,0.000246077,8.2e-05,0,1.077500051,0.056803077,3,1.5593449049037063,2.6190615963141424,2.5090565834491487,GAFF2_mod
6b9adbcd-a821-454c-894d-171080ed916c,CORE8_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])OC([3*])C1[2*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C(CC[4*])OC([3*])C1[2*],CORE8_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,124.183,144.096,-1023715.858,-9.456826983,2.815096344,-1.408096931,0.462942122,-0.817269829,14.4155354,16.08328113,14.53451702,12.62880804,-0.261407887,-0.251979648,-0.308629179,41,10,865/865/865/865/865/865/865/865/865/865,865,0,5109.627109277963/5109.627109277963/5109.627109277963/5109.627109277963/5109.627109277963/5109.627109277963/5109.627109277963/5109.627109277963/5109.627109277963/5109.627109277963,5109.627109,5109.627109,1,CORE8_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.0204048,21.9692528,2.12e-13,3440.537134,3380.878361,2.61e-10,2.56e-10,3861037835.0,3930360363.0,0.000227733,7.59e-05,0,1.092996425,0.032558147,2,1.509430386782467,1.6926258738442974,2.371376517542268,GAFF2_mod
b7368701-01c1-4e4d-8ac7-a1acd22a03ad,CORE70_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])NC2CC([3*])C([2*])CC21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C(CC[4*])NC2CC([3*])C([2*])CC21,CORE70_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,177.291,203.44,-1381488.161,-8.508881773,2.678847457,-0.289134943,0.371356809,-0.845562678,21.41049558,24.27653687,21.16590207,18.78904781,0.096864278,0.190747899,1.134391383,28,10,900/900/900/900/900/900/900/900/900/900,900,0,4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962,4982.272109,4982.272109,1,CORE70_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.999747911,27.35883055,2.43e-13,3994.301573,3884.005858,2.41e-10,2.34e-10,4155254302.0,4273223255.0,0.000297173,9.91e-05,0,1.157049736,0.066317971,2,1.5211191477826569,0.9677195550782299,2.470853197751037,GAFF2_mod
357a70f4-b8eb-4862-a89d-507c30313aac,CORE40_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2nc([3*])c([2*])nc12,CORE40_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.187,168.008,-1505267.895,-8.758713007,0.496924538,-1.503572409,-0.72673766,-0.176649456,20.15478147,26.47839755,19.86178818,14.12415868,-0.389781315,-2.111066061,2.161578146,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7077.791109278005/7077.791109278005/7077.791109278005/7077.791109278005/7077.791109278005/7077.791109278005/7077.791109278005/7077.791109278005/7077.791109278005/7077.791109278005,7077.791109,7077.791109,1,CORE40_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.146988523,15.80266905,9.11e-13,2713.441414,2700.386977,4.01e-10,3.99e-10,2497371602.0,2509489118.0,0.000140754,4.69e-05,0,1.0629088,0.089469905,2,1.592579981116043,1.679310169645094,2.5992197962515764,GAFF2_mod
ec636b7c-dbee-4c7a-b5a8-9fb67921b094,CORE75_SC0_LADDER,CH3,,[1*]C1C([4*])CC2CC([3*])C([2*])CN21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([4*])CC2CC([3*])C([2*])CN21,CORE75_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,121.183,136.528,-968387.0531,-8.514155047,3.04589869,0.011258785,-0.209147846,0.388563003,14.67092468,16.37398819,14.32699814,13.3117877,0.147158152,0.042204148,0.826140771,43,10,864/864/864/864/864/864/864/864/864/864,864,0,5228.993109277969/5228.993109277969/5228.993109277969/5228.993109277969/5228.993109277969/5228.993109277969/5228.993109277969/5228.993109277969/5228.993109277969/5228.993109277969,5228.993109,5228.993109,1,CORE75_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.022630281,14.82372379,2.3e-12,3672.191512,3643.136433,3.8e-10,3.77e-10,2635724553.0,2656768177.0,0.0001932,6.44e-05,0,1.041988023,0.0761665,0,1.5370023645753252,0.44141906282635096,2.404364291710141,GAFF2_mod
06e61303-45e0-410a-82ad-3e39c5ed032f,CORE114_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])cc1nc([3*])c([2*])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,[1*]CCc1cc2c(cc1CC[4*])cc1nc([3*])c([2*])cn12,CORE114_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.275,219.608,-1814540.611,-7.357860529,0.402706334,0.502246548,3.036966072,-0.283452169,30.27464732,45.03182255,28.22753388,17.56458554,-1.149508549,0.604940007,-0.114167968,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014,6846.649109,6846.649109,1,CORE114_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.110021285,15.38321942,1.87e-12,3078.845889,3075.818843,5.96e-10,5.95e-10,1687697679.0,1689273148.0,-7.01e-05,-2.34e-05,0,1.11358285,0.077982494,2,1.6961166239350787,3.09123917702397,2.990394451988929,GAFF2_mod
291ca3fe-98f4-49e7-8260-dccc200bb653,CORE89_SC1_LADDER,CH3,,[1*]Cc1nc2nc3cc([2*])c([3*])cc3cc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1nc2nc3cc([2*])c([3*])cc3cc2nc1C[4*],CORE89_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,205.22,191.768,-1750287.842,-8.507797866,-0.563117885,-0.763820755,1.995124251,0.107995209,28.36432754,46.65917092,24.53390728,13.89990442,-1.064656611,-0.094963261,0.58002135,38,10,878/878/878/878/878/878/878/878/878/878,878,0,7816.484109278036/7816.484109278036/7816.484109278036/7816.484109278036/7816.484109278036/7816.484109278036/7816.484109278036/7816.484109278036/7816.484109278036/7816.484109278036,7816.484109,7816.484109,1,CORE89_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.091185937,47.34283625,4.39e-13,2722.726438,2680.14339,7.97e-10,7.85e-10,1257544660.0,1277443454.0,0.000350932,0.000116977,0,1.095365995,0.091961636,1,1.6858765190326943,2.139066592667006,2.9375456324257945,GAFF2_mod
df760526-d1b3-4c75-94f8-c4e8db420596,CORE46_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2cc([3*])c([2*])n12,CORE46_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.242,195.416,-1569489.248,-7.567223652,2.406999377,0.27450213,2.754962056,1.141706477,22.46477788,25.68502913,23.88696731,17.82233721,2.768817154,-0.365948423,2.457081199,33,10,922/922/922/922/922/922/922/922/922/922,922,0,6384.352109277989/6384.352109277989/6384.352109277989/6384.352109277989/6384.352109277989/6384.352109277989/6384.352109277989/6384.352109277989/6384.352109277989/6384.352109277989,6384.352109,6384.352109,1,CORE46_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.092214597,13.26151502,6.26e-14,3102.853125,3070.197396,2.83e-10,2.81e-10,3527887887.0,3565461518.0,0.000183174,6.11e-05,0,1.042760059,0.036899163,3,1.5752261441279616,2.994772283329408,2.5240974641442455,GAFF2_mod
20dcc8a3-1376-407d-940b-2c21e5deb0b5,CORE92_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])cc2cc3[nH]c([3*])c([2*])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,[1*]Cc1c(C[4*])cc2cc3[nH]c([3*])c([2*])cc3nc12,CORE92_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.221,185.248,-1607903.548,-6.424546325,-0.339843781,5.542674433,-2.093658616,0.196506735,30.21048636,50.33330305,24.84258017,15.45557586,2.817934952,5.4532362,3.148011191,38,10,878/878/878/878/878/878/878/878/878/878,878,0,7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032,7322.522109,7322.522109,1,CORE92_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.174633851,15.66564125,7.8e-13,2715.1916,2680.337041,3.13e-10,3.09e-10,3194118306.0,3235616288.0,0.000206437,6.88e-05,0,1.2244496,0.08921667,1,1.9012471026813809,5.928175197097608,3.839190145454345,GAFF2_mod
55c281ce-e64d-4a85-a64e-cb20b00bb41b,CORE134_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])nc1nc([3*])c([2*])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,[1*]Cc1nc2c(cc1C[4*])nc1nc([3*])c([2*])cn12,CORE134_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.197,177.472,-1692316.619,-8.295451243,0.032259089,-0.229402776,-3.664363473,-0.731481816,24.50777255,37.68776332,22.67290514,13.16264919,1.919597912,1.40873682,2.047123238,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025,7980.201109,7980.201109,1,CORE134_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.23971692,18.75969263,2.74e-13,2490.665231,2474.335617,2.68e-10,2.67e-10,3728133575.0,3752744497.0,0.000134342,4.48e-05,0,1.191728276,0.06377881,1,1.7192714855148512,3.743694825040068,3.1476227169044435,GAFF2_mod
95e2b833-7b56-44dd-850f-8ff36f5a3026,CORE97_SC3_LADDER,CH3,,[1*]CCCc1cc2cc3c([2*])c([3*])oc3nc2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2cc3c([2*])c([3*])oc3nc2cc1CCC[4*],CORE97_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.313,249.272,-2073300.762,-8.136942974,0.276309013,-0.226664559,1.608496835,2.210472405,32.69539549,47.26103986,26.21240935,24.61273727,-0.228215144,-0.886912841,4.681537627,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009,6749.575109,6749.575109,1,CORE97_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.098608305,18.07417068,1.91e-13,3025.694382,2999.399278,3.06e-10,3.03e-10,3277778251.0,3306576545.0,0.000171053,5.7e-05,0,1.108520565,0.049997514,3,1.647051241174834,2.7431418380714776,2.821298356055561,GAFF2_mod
a08fb946-0131-401f-a232-62f4e3d4165f,CORE54_SC0_LADDER,CH3,,[1*]C1C([4*])ON2CC([3*])C([2*])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,[1*]C1C([4*])ON2CC([3*])C([2*])C12,CORE54_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,109.128,113.632,-959269.0413,-8.467712962,2.852835414,0.442484369,1.508531738,-1.21884149,11.6037406,12.13791097,11.31220588,11.36110496,-0.922709202,-0.885267246,-0.008899597,55,10,829/829/829/829/829/829/829/829/829/829,829,0,6020.164109277981/6020.164109277981/6020.164109277981/6020.164109277981/6020.164109277981/6020.164109277981/6020.164109277981/6020.164109277981/6020.164109277981/6020.164109277981,6020.164109,6020.164109,1,CORE54_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.130925117,32.71227354,8.08e-13,3125.131114,3112.824718,4.86e-10,4.84e-10,2065719349.0,2073770618.0,-0.000149481,-4.98e-05,0,1.049107604,0.032938923,0,1.5186457870070627,1.9892297502068608,2.355392630394301,GAFF2_mod
485131b6-337e-4039-a6ce-28ecda96db68,CORE106_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])oc1nc([3*])c([2*])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,[1*]Cc1nc2c(cc1C[4*])oc1nc([3*])c([2*])nc12,CORE106_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.181,173.888,-1744470.597,-8.880291244,-0.053211634,-2.09209945,0.65946482,-0.124636744,23.53858881,36.4570961,21.21871171,12.93995861,0.962041919,2.973796013,1.706990286,43,10,864/864/864/864/864/864/864/864/864/864,864,0,8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034,8410.907109,8410.907109,1,CORE106_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.247694957,15.37758628,1.31e-12,2436.208857,2404.265224,3.47e-10,3.42e-10,2882626076.0,2920935815.0,0.000214423,7.15e-05,0,1.076730648,0.114002841,1,1.6838494205194965,2.197113623703348,2.9120795189838438,GAFF2_mod
006ef841-fb2d-46b3-8310-b63735231c8a,CORE89_SC2_LADDER,CH3,,[1*]CCc1nc2nc3cc([2*])c([3*])cc3cc2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1nc2nc3cc([2*])c([3*])cc3cc2nc1CC[4*],CORE89_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,233.274,225.688,-1956829.601,-8.490967754,-0.59587341,-0.734415072,-1.639031187,-1.132515286,32.30635821,50.70480041,25.87177558,20.34249865,-0.784729603,4.353312619,4.013146992,31,10,903/903/903/903/903/903/903/903/903/903,903,0,7249.618109278019/7249.618109278019/7249.618109278019/7249.618109278019/7249.618109278019/7249.618109278019/7249.618109278019/7249.618109278019/7249.618109278019/7249.618109278019,7249.618109,7249.618109,1,CORE89_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.069626165,25.50522028,1.97e-14,2679.049083,2658.242694,3.49e-10,3.46e-10,2868608209.0,2891061008.0,0.000160698,5.36e-05,0,1.077225057,0.106690524,2,1.6702814023010044,2.1232945163031567,2.8670650198726095,GAFF2_mod
ac5f2cda-71ec-4f50-a3d2-207a808ebd1d,CORE170_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2c(cc1CC[4*])Cc1cc([3*])c([2*])cc1C2,CORE170_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,232.326,243.928,-1833608.989,-8.51685682,1.732379442,-0.495321789,-0.170785764,0.17804822,31.03773769,40.24627542,23.17968797,29.68724968,0.941100789,-2.329010564,3.54625224,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6290.926109278008/6290.926109278008/6290.926109278008/6290.926109278008/6290.926109278008/6290.926109278008/6290.926109278008/6290.926109278008/6290.926109278008/6290.926109278008,6290.926109,6290.926109,1,CORE170_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.011939262,17.14415884,1.72e-12,3150.933307,3114.947656,4.49e-10,4.44e-10,2229059112.0,2254817751.0,0.000232806,7.76e-05,0,1.029617441,0.0542081,2,1.5976622502757536,0.5533648168147236,2.582142106956185,GAFF2_mod
59a3b21d-2cf7-4377-ad52-49377f41ec89,CORE119_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCCCCC[4*],CORE119_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,321.464,339.392,-2592771.237,-7.517505155,1.862947745,0.387510508,1.284498414,0.083865584,41.32364616,36.64810164,55.06236132,32.26047553,-0.399772167,-4.715248347,8.885198243,18,10,922/922/922/922/922/922/922/922/922/922,922,0,5804.476109277981/5804.476109277981/5804.476109277981/5804.476109277981/5804.476109277981/5804.476109277981/5804.476109277981/5804.476109277981/5804.476109277981/5804.476109277981,5804.476109,5804.476109,1,CORE119_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.077599118,14.588854,6.96e-13,3627.587757,3422.16734,3.36e-10,3.17e-10,2983381089.0,3162021333.0,0.000496949,0.00016565,0,1.23535217,0.080803011,6,1.6159693759873064,1.3442968442864822,2.8467091941288043,GAFF2_mod
623a37aa-c88b-4073-8ec1-f239bcdb0b9a,CORE47_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2cc([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2cc([3*])c([2*])n12,CORE47_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.15,131.624,-1104243.673,-6.943347024,2.605154247,-3.142361854,-0.233379435,-0.589656971,16.15761614,20.70641258,15.12906624,12.63736958,0.569986013,0.264017466,3.142986284,52,10,836/836/836/836/836/836/836/836/836/836,836,0,6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009,6785.924109,6785.924109,1,CORE47_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.256321841,15.14168095,3.23e-13,2749.890356,2734.171054,2.32e-10,2.31e-10,4308727834.0,4333515354.0,0.000123489,4.12e-05,0,1.440363331,0.121790132,1,1.7163588791167157,3.2057135439093942,3.3862511329227885,GAFF2_mod
1dbef059-4a67-4094-b89f-be91fd9618a4,CORE158_SC3_LADDER,CH3,,[1*]CCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCC[4*],CORE158_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,238.848,-1973132.759,-7.550084535,1.80457421,1.191708404,-0.825470429,-0.019357863,29.82979213,40.09061244,28.9611629,20.43760107,-1.340885326,2.70877114,0.185632892,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004,6662.580109,6662.580109,1,CORE158_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117004922,13.26120686,1.92e-13,3079.680338,3028.506702,2.82e-10,2.77e-10,3546296052.0,3606206256.0,0.000231721,7.72e-05,0,1.294913084,0.030151867,3,1.6264596392597466,1.4498086343299237,2.940284042140945,GAFF2_mod
cd90799a-e631-420c-8374-df2eabda935d,CORE28_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nc2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])nc2nc([3*])c([2*])nn12,CORE28_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.191,167.712,-1495157.487,-8.448631524,-0.116152037,0.548925297,3.164953752,0.020568714,20.72558744,28.16096384,20.49916121,13.51663727,1.551827727,1.232838761,-0.96886299,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7077.955109277992/7077.955109277992/7077.955109277992/7077.955109277992/7077.955109277992/7077.955109277992/7077.955109277992/7077.955109277992/7077.955109277992/7077.955109277992,7077.955109,7077.955109,1,CORE28_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179408081,15.0953103,5.88e-13,2884.956556,2802.316914,4.09e-10,3.98e-10,2447061339.0,2518923324.0,0.000364344,0.000121448,0,1.155226233,0.020578463,2,1.635114461857609,3.212269338953543,2.8288255363758985,GAFF2_mod
fd03bc3a-30d5-4cab-aff8-531a71ec8636,CORE36_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nc2cc([3*])c([2*])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,[1*]Cc1c(C[4*])nc2cc([3*])c([2*])nn12,CORE36_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.149,137.728,-1246499.066,-8.152977088,0.523297593,1.409018928,0.91542287,0.114561704,17.54283267,24.83684911,17.46204017,10.32960873,0.001754374,-0.137270139,1.018357856,52,10,836/836/836/836/836/836/836/836/836/836,836,0,7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014,7461.872109,7461.872109,1,CORE36_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.188482555,14.40757233,2.5e-14,2564.071604,2557.377171,2.62e-10,2.61e-10,3819160990.0,3829156806.0,8.28e-05,2.76e-05,0,1.082763794,0.07074411,1,1.6560079205633935,1.6841786586952971,2.8251260269686944,GAFF2_mod
94a68cd1-1550-49f9-ae0e-02638e0bb07d,CORE85_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])NC2CC([3*])C([2*])N21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C(CC[4*])NC2CC([3*])C([2*])N21,CORE85_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,164.252,183.552,-1320322.801,-8.532908048,2.749801412,0.214103655,-0.29287286,-1.205146749,19.20367786,21.25815763,19.21414277,17.13873317,0.432644246,0.877129756,-0.287318518,32,10,900/900/900/900/900/900/900/900/900/900,900,0,5274.188109277963/5274.188109277963/5274.188109277963/5274.188109277963/5274.188109277963/5274.188109277963/5274.188109277963/5274.188109277963/5274.188109277963/5274.188109277963,5274.188109,5274.188109,1,CORE85_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.029557951,15.05951525,1.49e-12,3917.167942,3751.281437,3.85e-10,3.69e-10,2599693144.0,2713799996.0,0.000466399,0.000155466,0,1.125648348,0.045258645,2,1.5192558797503815,1.2585680648396447,2.4337867761561056,GAFF2_mod
2a9c0109-db95-4f35-9c7a-715a2d4822ce,CORE103_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2c(cc1CCCCCC[4*])cn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1cc2c(cc1CCCCCC[4*])cn1cc([3*])c([2*])cc21,CORE103_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,331.503,357.52,-2598575.839,-6.759289579,1.067292063,0.046441662,1.500836352,-0.352646173,46.72825073,31.75297556,67.66795553,40.7638211,0.991748171,1.507125457,-0.149718512,17,10,922/922/922/922/922/922/922/922/922/922,922,0,5653.675109277981/5653.675109277981/5653.675109277981/5653.675109277981/5653.675109277981/5653.675109277981/5653.675109277981/5653.675109277981/5653.675109277981/5653.675109277981,5653.675109,5653.675109,1,CORE103_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.039982387,18.90487386,7.34e-13,3696.490451,3612.530188,2.38e-10,2.32e-10,4209584159.0,4307489205.0,0.00026274,8.76e-05,0,1.090468691,0.0790064,6,1.6614251067893668,1.542409124319983,2.8508020764700595,GAFF2_mod
ede269cf-568f-440b-b32b-d9974a6a64d0,CORE48_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2[nH]c([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2[nH]c([3*])c([2*])c12,CORE48_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.204,164.736,-1310787.232,-7.180188142,2.546929621,0.212650556,-3.069042729,0.443551175,19.67391185,24.62145595,20.32152966,14.07874995,0.56503221,-1.07075625,-0.729971567,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994/6346.284109277994,6346.284109,6346.284109,1,CORE48_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.174311877,12.64675307,5.78e-13,3195.346806,3163.124752,2.4e-10,2.37e-10,4169908751.0,4212354055.0,0.000172821,5.76e-05,0,1.60514409,0.033816887,2,1.6582196584843398,3.108211893716186,3.3548365257839206,GAFF2_mod
dc9b5318-78b4-49ce-8e72-e0ef84cfd888,CORE85_SC1_LADDER,CH3,,[1*]CC1C(C[4*])NC2CC([3*])C([2*])N21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1C(C[4*])NC2CC([3*])C([2*])N21,CORE85_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,136.198,149.712,-1113777.419,-8.357019451,2.72660087,0.636499701,-0.178438809,1.378702917,15.73231813,17.42127221,15.50263893,14.27304325,-0.269563009,-0.725313752,0.674580547,40,10,884/884/884/884/884/884/884/884/884/884,884,0,5466.044109277969/5466.044109277969/5466.044109277969/5466.044109277969/5466.044109277969/5466.044109277969/5466.044109277969/5466.044109277969/5466.044109277969/5466.044109277969,5466.044109,5466.044109,1,CORE85_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.116299064,16.07469798,4.57e-13,3362.700676,3325.026425,2.32e-10,2.29e-10,4312858234.0,4361923566.0,0.000179492,5.98e-05,0,1.142680387,0.06512131,1,1.564037506194321,1.5289846340871895,2.588893707782551,GAFF2_mod
654c3fb1-08c2-432f-b7b3-496c0af44658,CORE5_SC3_LADDER,CH3,,[1*]CCCC1CC([2*])C([3*])CC1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCC1CC([2*])C([3*])CC1CCC[4*],CORE5_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,164.292,201.04,-1239258.278,-10.2447215,2.898388095,-0.063451164,-0.025006608,-0.096959772,20.92929911,22.27925003,22.33780145,18.17084584,0.445225918,0.387492258,0.1998991,28,10,900/900/900/900/900/900/900/900/900/900,900,0,4618.300109277953/4618.300109277953/4618.300109277953/4618.300109277953/4618.300109277953/4618.300109277953/4618.300109277953/4618.300109277953/4618.300109277953/4618.300109277953,4618.300109,4618.300109,1,CORE5_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.936444939,20.94843457,4.59e-13,4119.304607,4053.167441,2.32e-10,2.28e-10,4323500255.0,4393256165.0,0.000218129,7.27e-05,0,1.006647231,0.093008189,3,1.513734626804337,0.1185435702301586,2.2980397513864657,GAFF2_mod
b30edfe3-81ce-4a42-9a68-8d0a1608f69a,CORE33_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])[nH]c2nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])[nH]c2nc([3*])c([2*])cc12,CORE33_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.269,208.496,-1617550.917,-7.930724503,1.300824806,0.947813781,-1.888894646,-0.209997392,25.03138482,26.23849043,28.567548,20.28811602,-3.815830168,3.677568308,0.393258914,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991,6164.463109,6164.463109,1,CORE33_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.053153706,15.2883182,5.77e-13,3154.472674,3112.179108,3.69e-10,3.64e-10,2711018629.0,2747908701.0,0.000231875,7.73e-05,0,1.274285953,0.044698514,3,1.585554896113129,2.1237638408702093,2.788270281588315,GAFF2_mod
b5bb718b-a1a6-4ed6-8789-5a9bfefd5b5e,CORE106_SC5_LADDER,CH3,,[1*]CCCCCc1nc2c(cc1CCCCC[4*])oc1nc([3*])c([2*])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,[1*]CCCCCc1nc2c(cc1CCCCC[4*])oc1nc([3*])c([2*])nc12,CORE106_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,307.397,307.728,-2570654.218,-8.83577475,-0.063228836,-1.516095056,-0.914945985,1.092582074,38.17262648,34.9495842,45.54072056,34.02757468,4.37221501,-7.762226314,-6.863216293,21,10,928/928/928/928/928/928/928/928/928/928,928,0,6473.461109277988/6473.461109277988/6473.461109277988/6473.461109277988/6473.461109277988/6473.461109277988/6473.461109277988/6473.461109277988/6473.461109277988/6473.461109277988,6473.461109,6473.461109,1,CORE106_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.089360851,17.19858967,6.47e-13,3282.381463,3087.169392,4.53e-10,4.26e-10,2212068925.0,2351631690.0,0.000565848,0.000188616,0,1.050822163,0.025711522,5,1.5981335956979765,2.080722461723669,2.604853152698544,GAFF2_mod
10bb9ddd-876b-4ba5-87c8-3906322844ce,CORE139_SC1_LADDER,CH3,,[1*]Cc1cc2c(nc1C[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2c(nc1C[4*])Cc1cc([3*])c([2*])cc1C2,CORE139_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,205.26,206.328,-1669208.484,-8.724573801,1.485472744,-0.356525059,-1.604637198,-0.943737846,26.639071,35.58208242,25.02215869,19.31297189,-0.019015535,2.708126601,3.716558192,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6791.704109278023/6791.704109278023/6791.704109278023/6791.704109278023/6791.704109278023/6791.704109278023/6791.704109278023/6791.704109278023/6791.704109278023/6791.704109278023,6791.704109,6791.704109,1,CORE139_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.074224953,36.37135489,1.05e-13,2937.650265,2914.29353,2.96e-10,2.94e-10,3376249903.0,3403302237.0,0.000157246,5.24e-05,0,1.059362212,0.106494655,1,1.6209118072342812,1.8954186283966308,2.6867172988315033,GAFF2_mod
a2af3419-50d9-4ad5-b572-967c0e6375d8,CORE153_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])[nH]c1cc([3*])c([2*])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,[1*]Cc1cc2c(cc1C[4*])[nH]c1cc([3*])c([2*])cc12,CORE153_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,191.233,189.0,-1565944.525,-7.717513452,1.179636743,-0.578727005,-1.539853247,0.067748473,26.57910885,40.08991221,25.51690276,14.13051159,0.916603636,-0.576651718,-0.469486741,37,10,892/892/892/892/892/892/892/892/892/892,892,0,7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036,7093.745109,7093.745109,1,CORE153_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.150558877,16.58492314,5.83e-13,2838.11596,2816.092188,3.38e-10,3.35e-10,2963067396.0,2986243428.0,0.000168747,5.62e-05,0,1.22707839,0.063380521,1,1.7402347117245243,1.646409069522682,3.255495241890938,GAFF2_mod
85fabce0-a366-4b28-bdc3-08b40d29fe14,CORE168_SC3_LADDER,CH3,,[1*]CCCc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1CCC[4*],CORE168_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.317,248.04,-2063283.799,-8.237078716,0.573337511,0.002846516,-3.930852914,2.982495024,32.48001096,45.81747747,28.53368204,23.08887337,1.848724165,1.400152331,-3.915099779,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003,6749.683109,6749.683109,1,CORE168_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.046461857,15.47267005,2.13e-13,3083.358856,3048.829572,3.63e-10,3.59e-10,2752590762.0,2783766996.0,0.000208936,6.96e-05,0,1.306913257,0.028223895,3,1.6038847187865102,4.9342567122455625,2.879359448156883,GAFF2_mod
1f01227a-5a94-4ea8-b90e-8c61b0536685,CORE112_SC4_LADDER,CH3,,[1*]CCCCc1cc2c(nc1CCCC[4*])nn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2c(nc1CCCC[4*])nn1cc([3*])c([2*])cc21,CORE112_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,277.371,282.144,-2269746.23,-7.73626934,0.48611155,-2.680404252,0.137907109,3.209726008,37.0370408,38.48128924,43.63965538,28.99017779,-10.12205705,-4.845380472,-0.468945972,23,10,924/924/924/924/924/924/924/924/924/924,924,0,6397.657109277994/6397.657109277994/6397.657109277994/6397.657109277994/6397.657109277994/6397.657109277994/6397.657109277994/6397.657109277994/6397.657109277994/6397.657109277994,6397.657109,6397.657109,1,CORE112_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.075693646,17.79432163,1.66e-13,3122.982186,3075.417339,2.96e-10,2.92e-10,3376082614.0,3428293609.0,0.000224433,7.48e-05,0,1.145456114,0.068909535,4,1.6445734796350462,4.18400840956182,2.8500780439189235,GAFF2_mod
36248b63-c79e-4224-85c2-37f6091438b0,CORE29_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nc2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])nc2cc([3*])c([2*])cn12,CORE29_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.215,175.36,-1410968.233,-7.838234071,1.108985758,-1.778716651,2.58899127,-0.227746278,21.75249288,28.46291732,22.43935977,14.35520156,1.278958823,-0.53606623,-1.02093181,38,10,878/878/878/878/878/878/878/878/878/878,878,0,6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002,6486.294109,6486.294109,1,CORE29_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.084898022,15.61670804,8.54e-13,3235.501208,3234.127942,3.78e-10,3.78e-10,2647068150.0,2648189450.0,-3.62e-05,-1.21e-05,0,1.142676856,0.065727091,2,1.6166344054260136,3.1493772539700164,2.7561836568071203,GAFF2_mod
43cc9e21-f85a-4b62-976c-95f83c762d21,CORE25_SC1_LADDER,CH3,,[1*]Cc1cc2cc([2*])c([3*])nc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2cc([2*])c([3*])nc2nc1C[4*],CORE25_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,154.172,152.248,-1304546.779,-9.082638597,0.332734984,-0.758312827,-3.419907193,2.024033767,19.945931,29.40804747,17.10667413,13.32307141,0.787851576,0.573795082,-3.568520438,47,10,850/850/850/850/850/850/850/850/850/850,850,0,7264.208109278027/7264.208109278027/7264.208109278027/7264.208109278027/7264.208109278027/7264.208109278027/7264.208109278027/7264.208109278027/7264.208109278027/7264.208109278027,7264.208109,7264.208109,1,CORE25_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155210679,36.9284228,7.34e-13,2746.763033,2631.154903,1.23e-09,1.18e-09,827416703.6,863070189.6,0.000735084,0.000245028,0,1.318205389,0.092205668,1,1.6779344677994794,4.045678712191822,3.1336694672295224,GAFF2_mod
ffa07c2a-0aeb-4fa1-b10e-36b0b0e1c320,CORE156_SC7_LADDER,CH3,,[1*]CCCCCCCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CCCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CCCCCCC[4*],CORE156_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,348.534,376.28,-2747157.575,-7.190863891,1.646797238,1.30666488,-1.889772885,-0.026493537,45.94324837,42.31589302,63.39750654,32.11634555,-1.560793249,-2.543815457,0.318756796,16,10,932/932/932/932/932/932/932/932/932/932,932,0,5594.668109277971/5594.668109277971/5594.668109277971/5594.668109277971/5594.668109277971/5594.668109277971/5594.668109277971/5594.668109277971/5594.668109277971/5594.668109277971,5594.668109,5594.668109,1,CORE156_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.054767259,20.35310658,7.83e-13,3658.836952,3501.427294,2.91e-10,2.78e-10,3439301923.0,3593827146.0,0.000400891,0.00013363,0,1.173397435,0.098383379,7,1.6188182842029488,2.2976763420920294,2.7939700722697793,GAFF2_mod
64c44b03-48a3-4869-af86-bf3ca93d7a65,CORE112_SC1_LADDER,CH3,,[1*]Cc1cc2c(nc1C[4*])nn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2c(nc1C[4*])nn1cc([3*])c([2*])cc21,CORE112_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.209,181.384,-1650110.428,-7.734575757,0.589984763,1.592617382,-3.901834212,0.340912093,25.97309549,40.9699312,23.5952978,13.35405747,-1.171352941,1.538926783,-0.740679033,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031,7746.484109,7746.484109,1,CORE112_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.217283588,17.67196517,6.67e-13,2533.298515,2524.645003,4.95e-10,4.94e-10,2021837252.0,2028757454.0,0.00013188,4.4e-05,0,1.2192583,0.043952971,1,1.7632050843377223,4.2281155848126755,3.3281504694343944,GAFF2_mod
50d71137-3bf1-455a-9ffb-d939f17f5adc,CORE117_SC3_LADDER,CH3,,[1*]CCCc1cn2cc3[nH]c([2*])c([3*])c3c2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cn2cc3[nH]c([2*])c([3*])c3c2cc1CCC[4*],CORE117_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,242.552,-1920912.978,-6.44856944,1.597654005,-0.164634618,-1.15453435,-0.799103076,32.5584611,45.88558507,29.92302898,21.86676926,-4.34071445,1.054187352,3.219394913,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998,6398.710109,6398.710109,1,CORE117_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.076801466,12.99511939,3.13e-13,3187.714761,3176.670727,3.84e-10,3.82e-10,2607629019.0,2616712899.0,0.000122332,4.08e-05,0,1.193126277,0.039594596,3,1.6715614125614933,1.4137255210423947,2.987243832964575,GAFF2_mod
0bc45a66-988a-4dfb-8adf-e71adb060234,CORE96_SC3_LADDER,CH3,,[1*]CCCc1cc2cc3c([2*])c([3*])nn3cc2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2cc3c([2*])c([3*])nn3cc2cc1CCC[4*],CORE96_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,248.329,253.04,-2021047.279,-7.227889778,0.13789527,-2.876409347,1.08286404,-1.049195516,34.42359559,50.3825463,29.70420207,23.18403839,-0.716974099,3.650212678,-3.653110364,26,10,914/914/914/914/914/914/914/914/914/914,914,0,6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002,6474.678109,6474.678109,1,CORE96_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.068558465,15.76980858,5.82e-13,3164.565398,3093.757079,5.71e-10,5.59e-10,1752449677.0,1792740798.0,0.00037702,0.000125673,0,1.173817654,0.059058745,3,1.6702289991246335,3.2476355231812253,2.963482563516875,GAFF2_mod
1f2474c4-249c-42c0-8096-e6c603de70c1,CORE133_SC1_LADDER,CH3,,[1*]Cc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1C[4*],CORE133_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.209,181.048,-1650192.179,-8.238802745,0.638031865,0.029771069,-5.162044646,0.21948862,25.21559469,38.61865086,23.79134453,13.23678868,1.657952628,-0.997143572,-0.511098094,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031,7746.484109,7746.484109,1,CORE133_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.196097508,15.59199541,2.83e-13,2490.754147,2482.478561,3.81e-10,3.8e-10,2625207950.0,2633938250.0,0.000111669,3.72e-05,0,1.277013764,0.066046423,1,1.7171652047343415,5.166794605764407,3.225670104350333,GAFF2_mod
155d3d60-755b-474d-92a5-bb4270d6b085,CORE125_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]CCc1cc2c(cc1CC[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE125_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,208.568,-1714429.482,-7.202256483,2.043261571,1.963761465,-2.607499434,0.542672644,27.38312269,38.98191521,25.05113248,18.11632037,-0.028290389,-0.89354986,-2.876511943,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008,6682.572109,6682.572109,1,CORE125_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.168441888,12.72919192,3.58e-13,2987.685935,2947.248145,3.08e-10,3.03e-10,3254122667.0,3298710800.0,0.000219982,7.33e-05,0,1.45684908,0.036737689,2,1.702430893150377,3.309064216402459,3.355120025952791,GAFF2_mod
c93bc50e-8413-48e2-a5b7-7d218e8072d8,CORE81_SC6_LADDER,CH3,,[1*]CCCCCCC1C(CCCCCC[4*])NN2CC([3*])C([2*])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,[1*]CCCCCCC1C(CCCCCC[4*])NN2CC([3*])C([2*])C12,CORE81_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,276.468,317.552,-2146434.611,-8.267003143,2.614448935,-0.884471579,1.424342864,0.450090572,33.22845823,32.96035099,39.37429001,27.3507337,0.663182193,-0.648893719,-0.521936902,18,10,940/940/940/940/940/940/940/940/940/940,940,0,4994.5481092779555/4994.5481092779555/4994.5481092779555/4994.5481092779555/4994.5481092779555/4994.5481092779555/4994.5481092779555/4994.5481092779555/4994.5481092779555/4994.5481092779555,4994.548109,4994.548109,1,CORE81_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.000365871,19.95879078,9.81e-13,3996.410037,3792.52448,2.61e-10,2.47e-10,3837207693.0,4043350016.0,0.000420554,0.000140185,0,1.068446412,0.066110554,6,1.5185441921563703,1.7359792888423995,2.3744228755318435,GAFF2_mod
010a3c28-2d82-40c6-87ba-a5be1cee4f31,CORE11_SC1_LADDER,CH3,,[1*]Cc1nc2nc([2*])c([3*])cc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1nc2nc([2*])c([3*])cc2nc1C[4*],CORE11_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,155.16,148.04,-1346678.319,-9.324266488,-0.029225792,-0.438210583,-2.147901594,0.742736339,19.33790494,18.51011888,20.20472205,19.29887389,5.546237077,7.066424703,1.621532531,50,10,854/854/854/854/854/854/854/854/854/854,854,0,7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026/7776.124109278026,7776.124109,7776.124109,1,CORE11_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.088744439,46.30946705,1.19e-12,2932.280727,2866.25819,8.07e-10,7.88e-10,1248097154.0,1276359080.0,-0.000439104,-0.000146368,0,1.103646991,0.116839007,1,1.6004017394823387,2.3145554739154695,2.664932718738095,GAFF2_mod
bbb998d1-6922-441d-a2f3-2418aabc4384,CORE8_SC4_LADDER,CH3,,[1*]CCCCC1C(CCCC[4*])OC([3*])C1[2*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCC1C(CCCC[4*])OC([3*])C1[2*],CORE8_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.291,211.12,-1436806.087,-9.441295747,2.80821504,-1.464204899,0.633759916,0.576868544,21.71775992,25.67871814,18.53999902,20.93456262,0.296245336,0.287798848,-0.269523629,28,10,928/928/928/928/928/928/928/928/928/928,928,0,5066.272109277958/5066.272109277958/5066.272109277958/5066.272109277958/5066.272109277958/5066.272109277958/5066.272109277958/5066.272109277958/5066.272109277958/5066.272109277958,5066.272109,5066.272109,1,CORE8_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,0.993309203,25.98318128,1.26e-12,3923.877237,3801.837083,2.77e-10,2.68e-10,3611447452.0,3727082405.0,0.000333864,0.000111288,0,1.181823633,0.043911416,4,1.515572047587516,1.6965626821431055,2.478782264428616,GAFF2_mod
6f463345-e390-4036-a2f7-aacb55c814c3,CORE131_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2[nH]c3oc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2[nH]c3oc([3*])c([2*])c3c12,CORE131_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.263,221.616,-1967226.513,-7.519307519,2.504730194,0.682803844,-0.175325916,0.096397712,25.67433831,30.16596673,25.86237232,20.99467588,3.509020668,-4.42454821,0.770098669,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002,6836.014109,6836.014109,1,CORE131_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.175240073,13.84206987,7.85e-13,3352.425603,3108.861636,4.75e-10,4.4e-10,2122433910.0,2285597003.0,0.000671011,0.00022367,0,1.363815042,0.018703653,3,1.5845227196909426,0.711514430690798,2.874527291216781,GAFF2_mod
bb1b4b48-5297-4d8d-a7ce-9a0245b32c04,CORE14_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2cc([3*])c([2*])cc12,CORE14_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.265,209.76,-1627559.622,-8.092027562,1.48702322,0.152124776,-1.080090656,-0.399608626,24.88275868,23.72935103,30.33440382,20.58452118,2.159741145,-3.463080954,0.472081171,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6164.3391092779975/6164.3391092779975/6164.3391092779975/6164.3391092779975/6164.3391092779975/6164.3391092779975/6164.3391092779975/6164.3391092779975/6164.3391092779975/6164.3391092779975,6164.339109,6164.339109,1,CORE14_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.066944854,14.40077584,2.38e-13,3225.394337,3180.74586,3.13e-10,3.09e-10,3194561421.0,3239454846.0,0.000222379,7.41e-05,0,1.032545914,0.038093801,3,1.590665485471177,1.1616474622815514,2.5627626006692554,GAFF2_mod
ff25a255-35c1-4544-b4e4-9afb6916c7c4,CORE18_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nc2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])nc2nc([3*])c([2*])cn12,CORE18_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,171.296,-1453091.928,-8.180460375,0.603561907,2.314287424,4.605243079,-0.373765704,21.03838759,27.5367422,21.5377405,14.04068006,-1.647753668,1.724899525,-1.151611646,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998,6866.244109,6866.244109,1,CORE18_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.145951455,17.55428262,5.79e-13,2878.196213,2871.594646,5.26e-10,5.24e-10,2383618718.0,2389296168.0,-2.82e-05,-9.41e-06,0,1.352058816,0.058029177,2,1.6287434655927853,5.167580758831793,3.0048640927111965,GAFF2_mod
3ed53e85-d32e-44c3-8761-3b721f5640ac,CORE117_SC1_LADDER,CH3,,[1*]Cc1cn2cc3[nH]c([2*])c([3*])c3c2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cn2cc3[nH]c([2*])c([3*])c3c2cc1C[4*],CORE117_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,175.192,-1507822.704,-6.442137652,1.698651334,-0.168692743,-1.384755787,0.473843252,24.91936838,38.33248337,22.01938153,14.40624025,-0.384087894,0.702391729,-2.987374863,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7226.524109278028/7226.524109278028/7226.524109278028/7226.524109278028/7226.524109278028/7226.524109278028/7226.524109278028/7226.524109278028/7226.524109278028/7226.524109278028,7226.524109,7226.524109,1,CORE117_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.22533087,12.50326475,1.01e-12,2853.008469,2850.167808,3.09e-10,3.08e-10,3245480703.0,3248594909.0,-4.8e-05,-1.6e-05,0,1.192055512,0.138809688,1,1.7998356074347686,1.4732729749224307,3.431463725790082,GAFF2_mod
02303700-0fab-49f3-9bcd-16de79c5f85c,CORE141_SC1_LADDER,CH3,,[1*]Cc1nc2c(nc1C[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1nc2c(nc1C[4*])Cc1cc([3*])c([2*])cc1C2,CORE141_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,206.248,202.096,-1711341.339,-8.903076111,1.016288791,-0.442690422,0.049297594,0.196452259,26.08965277,35.16805445,25.31429346,17.78661039,-1.629062909,-2.219022133,2.994052275,34,10,888/888/888/888/888/888/888/888/888/888,888,0,7030.556109278022/7030.556109278022/7030.556109278022/7030.556109278022/7030.556109278022/7030.556109278022/7030.556109278022/7030.556109278022/7030.556109278022/7030.556109278022,7030.556109,7030.556109,1,CORE141_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.086261442,42.20032528,1.75e-12,2921.675038,2885.810526,7.35e-10,7.26e-10,1362181477.0,1379073463.0,-0.000309464,-0.000103155,0,1.046022878,0.129111927,1,1.6098143064677228,0.48682497118669865,2.6375249793081554,GAFF2_mod
4806499b-ffa1-4570-898f-92bbfe28933a,CORE169_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])oc1nc([3*])c([2*])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,[1*]CCc1nc2c(cc1CC[4*])oc1nc([3*])c([2*])cc12,CORE169_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.247,211.52,-1908912.776,-8.606756761,0.318250401,-1.914040562,-0.194754918,1.040195436,27.85029975,40.56390771,19.57116738,23.41582414,-3.587313789,0.004223688,-4.189405949,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021,7352.275109,7352.275109,1,CORE169_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.11068935,14.86930373,5.14e-13,2654.656248,2635.186527,5.57e-10,5.53e-10,1798472684.0,1811762162.0,0.00019997,6.67e-05,0,1.071585367,0.043293417,2,1.6196237784482597,2.187118491564116,2.694766550715017,GAFF2_mod
2fa96c8b-5580-450b-a6bc-b2d4d2f881ba,CORE59_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])OC2NC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C(CC[4*])OC2NC([3*])C([2*])C21,CORE59_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,165.236,179.256,-1372453.872,-8.813044285,2.763663677,0.455927389,-2.212279488,0.539858618,18.69210322,20.71723978,19.5402051,15.81886478,-0.651870969,-0.236012917,0.597321727,33,10,895/895/895/895/895/895/895/895/895/895,895,0,5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967/5470.912109277967,5470.912109,5470.912109,1,CORE59_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.013578121,14.31082339,3.72e-13,3423.583685,3423.313916,3.42e-10,3.42e-10,2939035821.0,2939277237.0,6.41e-06,2.14e-06,0,1.106224499,0.078802386,2,1.490235530677674,2.3223905021539273,2.327026435894169,GAFF2_mod
05104293-176b-4842-b508-6b744da56960,CORE93_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nn2cc3nc([3*])c([2*])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,[1*]Cc1c(C[4*])nn2cc3nc([3*])c([2*])cc3nc12,CORE93_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.197,177.584,-1692228.757,-7.802976477,-0.523103949,0.951861305,-1.346602799,-0.125302545,25.44079734,40.12683682,22.78856774,13.40698747,-2.516326756,2.862876391,1.475618909,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025,7980.201109,7980.201109,1,CORE93_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.215194841,17.13880327,1.51e-12,2528.504018,2527.622879,3.68e-10,3.68e-10,2724124522.0,2725161068.0,1.92e-05,6.4e-06,0,1.196346072,0.062480823,1,1.7358610192492612,1.653807658107319,3.209559550149084,GAFF2_mod
f67df297-e793-45a6-a358-94442a01a6e5,CORE128_SC5_LADDER,CH3,,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]n1cc([3*])c([2*])c21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]n1cc([3*])c([2*])c21,CORE128_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,292.426,310.176,-2333982.118,-7.420820582,1.393936252,1.785898132,-1.437672804,0.370389513,38.34966878,37.44866204,47.82147395,29.77887034,-2.103501844,3.839962411,0.609977021,20,10,924/924/924/924/924/924/924/924/924/924,924,0,5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984,5866.644109,5866.644109,1,CORE128_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.081255054,13.70075568,4.66e-13,3440.946014,3338.004375,2.55e-10,2.47e-10,3949941980.0,4069029001.0,0.000304619,0.00010154,0,1.163536666,0.04080712,5,1.6342217761715967,2.3223960946795206,2.8342174797134483,GAFF2_mod
c880238e-7a2c-42b0-8769-802d8e4b6bfd,CORE80_SC0_LADDER,CH3,,[1*]C1C([4*])OC2OC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([4*])OC2OC([3*])C([2*])C21,CORE80_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,110.112,109.776,-1011591.498,-9.745529441,2.610259092,-0.447903357,-1.699738035,2.444572308,10.6986865,11.51820752,10.35209942,10.22575257,-0.299498608,0.200708087,-0.124576285,58,10,816/816/816/816/816/816/816/816/816/816,816,0,6404.620109277988/6404.620109277988/6404.620109277988/6404.620109277988/6404.620109277988/6404.620109277988/6404.620109277988/6404.620109277988/6404.620109277988/6404.620109277988,6404.620109,6404.620109,1,CORE80_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.147693564,18.54180634,1.45e-13,2824.525867,2808.614361,4.36e-10,4.34e-10,2292552869.0,2305544313.0,0.000162963,5.43e-05,0,1.196500379,0.04208674,0,1.4745072344204768,3.0109235416858358,2.3706719633583226,GAFF2_mod
1fae27ac-aeaf-4b15-9beb-072907dfae58,CORE16_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])on2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])on2cc([3*])c([2*])c12,CORE16_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.242,196.064,-1569362.809,-7.448788169,2.155210948,0.870496516,-1.923282625,-0.420963342,22.79858537,24.59981089,26.04512479,17.75082044,-1.435424012,-2.522301687,0.550233978,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989,6197.110109,6197.110109,1,CORE16_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.096974238,12.77957314,8.81e-14,3157.588041,3148.08179,4.55e-10,4.54e-10,2196134353.0,2202757847.0,0.000125534,4.18e-05,0,1.038241348,0.016990257,3,1.5888404211207334,2.1526705217712343,2.56265523178711,GAFF2_mod
9603d189-1131-4ff7-a0db-5d388b48ec49,CORE145_SC0_LADDER,CH3,,[1*]c1c([4*])oc2c1Cc1cc([2*])c([3*])nc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1c([4*])oc2c1Cc1cc([2*])c([3*])nc1C2,CORE145_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,167.167,155.0,-1456782.769,-8.441769768,1.251482874,0.240596698,2.301527113,1.027901805,19.16930389,25.37400674,18.59136109,13.54254383,0.817215957,-2.404716075,3.110148457,47,10,850/850/850/850/850/850/850/850/850/850,850,0,7874.973109278051/7874.973109278051/7874.973109278051/7874.973109278051/7874.973109278051/7874.973109278051/7874.973109278051/7874.973109278051/7874.973109278051/7874.973109278051,7874.973109,7874.973109,1,CORE145_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.2546371,15.08549672,8.19e-13,2449.588091,2449.513758,4.21e-10,4.2e-10,2380347433.0,2380418983.0,4.93e-07,1.64e-07,0,1.17608604,0.024916062,0,1.6459041170318658,2.532093194115271,2.885086402462446,GAFF2_mod
b49ee38d-1e5b-499c-8249-441aa8d7164f,CORE167_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])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,[1*]CCCc1c(CCC[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])c3c12,CORE167_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.295,227.944,-1862926.035,-6.87094109,2.497533611,-0.530382847,3.038890807,-2.186663418,27.50729764,34.79975611,25.07128857,22.65084823,2.273849973,0.857383877,-3.484085816,28,10,900/900/900/900/900/900/900/900/900/900,900,0,6326.384109277991/6326.384109277991/6326.384109277991/6326.384109277991/6326.384109277991/6326.384109277991/6326.384109277991/6326.384109277991/6326.384109277991/6326.384109277991,6326.384109,6326.384109,1,CORE167_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.191822276,12.5789335,6.14e-13,4116.774134,3847.764589,2.63e-10,2.46e-10,3807949719.0,4074264609.0,0.000529588,0.000176529,0,1.707074945,0.014244906,3,1.6552495583023374,3.781224696428444,3.446926045260083,GAFF2_mod
41ad97a6-d72d-424f-92fa-f0a4ab37eaef,CORE127_SC3_LADDER,CH3,,[1*]CCCc1cc2oc3c([2*])c([3*])cn3c2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2oc3c([2*])c([3*])cn3c2cc1CCC[4*],CORE127_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,239.296,-1973121.719,-7.81291369,1.395152811,-2.140821243,1.540455589,0.34705391,29.83828182,39.14141202,28.66568832,21.70774514,-2.996181493,3.246693451,2.34201835,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004,6662.580109,6662.580109,1,CORE127_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.089363947,18.93706221,6.21e-13,3224.376005,3163.993457,3.41e-10,3.34e-10,2942000148.0,2996411258.0,0.000264713,8.82e-05,0,1.046583864,0.122672359,3,1.607438049832841,2.660181466104839,2.6304409480504076,GAFF2_mod
c4b18faf-4042-4ad8-ac67-ec319f01db02,CORE96_SC1_LADDER,CH3,,[1*]Cc1cc2cc3c([2*])c([3*])nn3cc2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2cc3c([2*])c([3*])nn3cc2cc1C[4*],CORE96_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.221,185.52,-1607957.671,-7.228646985,0.186774337,-3.144713264,1.021883508,0.161788648,27.09243074,43.39118315,24.14575897,13.74035012,0.585368791,-1.011714012,0.494669014,38,10,878/878/878/878/878/878/878/878/878/878,878,0,7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032,7322.522109,7322.522109,1,CORE96_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.146123751,17.35397227,3.3e-13,2691.154865,2677.512778,3.27e-10,3.25e-10,3062687704.0,3078296638.0,0.000130403,4.35e-05,0,1.18361858,0.112011096,1,1.7502043800916756,3.3105351505944753,3.2468339520920866,GAFF2_mod
1248cbf3-bef3-4c9e-ad66-14a3b694b1a1,CORE70_SC4_LADDER,CH3,,[1*]CCCCC1C(CCCC[4*])NC2CC([3*])C([2*])CC21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCC1C(CCCC[4*])NC2CC([3*])C([2*])CC21,CORE70_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,233.399,270.176,-1794579.402,-8.66285019,2.617503597,-1.484815445,-0.031669402,0.338726698,28.41801483,30.46284117,30.4853986,24.30580473,1.05707638,-0.512392367,0.047056762,21,10,928/928/928/928/928/928/928/928/928/928,928,0,4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954,4919.503109,4919.503109,1,CORE70_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,0.978919358,23.53412964,6.64e-13,4284.646629,4273.619461,3.51e-10,3.5e-10,2861683536.0,2869955077.0,7.11e-05,2.37e-05,0,1.143144394,0.113069017,4,1.5132026831795744,1.5232910531712478,2.432926754381863,GAFF2_mod
c5592bdd-32d3-4512-9dca-7dd3be5dfe47,CORE27_SC2_LADDER,CH3,,[1*]CCc1cc2cc([2*])c([3*])cc2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2cc([2*])c([3*])cc2nc1CC[4*],CORE27_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.238,189.84,-1468964.162,-8.579698101,0.606445059,-1.032244607,-1.551290663,-0.536430207,24.44954472,33.86252195,23.50720123,15.97891098,-1.595063825,-1.159451186,2.023073472,35,10,879/879/879/879/879/879/879/879/879/879,879,0,6361.454109278009/6361.454109278009/6361.454109278009/6361.454109278009/6361.454109278009/6361.454109278009/6361.454109278009/6361.454109278009/6361.454109278009/6361.454109278009,6361.454109,6361.454109,1,CORE27_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.998541286,20.69538551,9.09e-13,2979.368322,2945.925905,7.8e-10,7.71e-10,1293756575.0,1308910515.0,0.000288582,9.62e-05,0,1.081705096,0.087516704,2,1.595022684182635,1.939017539057764,2.6258024590571774,GAFF2_mod
41593c29-6dd4-44ae-8dc6-533214e9e0ac,CORE134_SC3_LADDER,CH3,,[1*]CCCc1nc2c(cc1CCC[4*])nc1nc([3*])c([2*])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,[1*]CCCc1nc2c(cc1CCC[4*])nc1nc([3*])c([2*])cn12,CORE134_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.305,244.688,-2105406.502,-8.29195913,-0.005798205,-1.179033608,2.828580845,-2.112833386,31.72643478,44.84125147,28.54338844,21.79466442,1.446841993,-1.874203268,-3.744913175,28,10,928/928/928/928/928/928/928/928/928/928,928,0,7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001,7026.664109,7026.664109,1,CORE134_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.094112102,18.34214425,4.93e-14,2927.974633,2903.263866,3.23e-10,3.2e-10,3100399528.0,3126787667.0,0.000170397,5.68e-05,0,1.11748852,0.068580157,3,1.616834912803108,3.7222378702187524,2.7316436552590337,GAFF2_mod
9c88bdb8-1328-4a5d-9075-ba32669a76b0,CORE107_SC7_LADDER,CH3,,[1*]CCCCCCCc1c(CCCCCCC[4*])[nH]c2nc3[nH]c([3*])c([2*])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,[1*]CCCCCCCc1c(CCCCCCC[4*])[nH]c2nc3[nH]c([3*])c([2*])c3cc12,CORE107_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,349.522,371.992,-2789383.495,-7.317873452,1.290364543,0.870088409,-0.484885519,-0.539971279,45.33382266,40.69946423,60.43074607,34.87125769,-7.171885573,-5.40777904,-0.967614404,17,10,973/973/973/973/973/973/973/973/973/973,973,0,5959.998109277973/5959.998109277973/5959.998109277973/5959.998109277973/5959.998109277973/5959.998109277973/5959.998109277973/5959.998109277973/5959.998109277973/5959.998109277973,5959.998109,5959.998109,1,CORE107_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.073781243,14.62947916,7.65e-13,3892.631823,3660.05657,3.05e-10,2.86e-10,3284403309.0,3492884109.0,0.00050319,0.00016773,0,1.21320461,0.053549567,7,1.6201166805071259,1.1330210890168577,2.8379826684574287,GAFF2_mod
3428cafc-937d-41da-9fc0-7b9da2702d2b,CORE0_SC4_LADDER,CH3,,[1*]CCCCc1cc([2*])c([3*])cc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc([2*])c([3*])cc1CCCC[4*],CORE0_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.298,217.096,-1436295.254,-8.774531976,2.058094706,0.061804632,0.555788943,0.167892106,24.57613069,25.44011258,28.74743285,19.54084665,0.903953402,-1.370698176,3.256733313,28,10,900/900/900/900/900/900/900/900/900/900,900,0,5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973,5234.468109,5234.468109,1,CORE0_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,0.960884054,22.18640134,5.09e-13,3617.593087,3576.662099,3.11e-10,3.07e-10,3221986610.0,3258860591.0,0.000201731,6.72e-05,0,1.018638075,0.078770981,4,1.5524717187137653,0.5838740625809884,2.428806512406072,GAFF2_mod
db1e6cbc-ecb4-4bd8-8bf5-3b6db4bc8afe,CORE120_SC1_LADDER,CH3,,[1*]Cc1cn2c(cc1C[4*])cc1oc([3*])c([2*])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,[1*]Cc1cn2c(cc1C[4*])cc1oc([3*])c([2*])c12,CORE120_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,171.928,-1559973.858,-6.959866893,1.296839354,2.040759655,1.774346866,0.342143961,23.67388072,36.05318927,21.63216327,13.33628961,0.509148641,-0.51421772,1.948239358,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036,7447.078109,7447.078109,1,CORE120_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.257099013,12.28498684,5.17e-15,2678.084615,2650.064726,2.61e-10,2.58e-10,3837484492.0,3878035284.0,0.000174506,5.82e-05,0,1.048770945,0.040755568,1,1.7669862930731064,2.725815338647963,3.171011504908238,GAFF2_mod
bebe34e7-2eb1-4e4c-86de-bf867f341242,CORE130_SC7_LADDER,CH3,,[1*]CCCCCCCc1cc2c(nc1CCCCCCC[4*])nc1oc([3*])c([2*])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,[1*]CCCCCCCc1cc2c(nc1CCCCCCC[4*])nc1oc([3*])c([2*])n12,CORE130_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,351.494,364.872,-2883592.294,-8.353147725,1.206987707,-2.607667512,-0.348909019,-5.372100022,43.29504754,34.9634054,58.69938746,36.22234976,-3.376250679,4.799584202,1.413574436,17,10,939/939/939/939/939/939/939/939/939/939,939,0,5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971,5993.522109,5993.522109,1,CORE130_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.086282672,16.42023288,1.29e-12,3756.945239,3598.797483,3.1e-10,2.97e-10,3226174953.0,3367871610.0,0.000421284,0.000140428,0,1.172591333,0.053281559,7,1.5901117446921293,5.981732692377035,2.7010466936078474,GAFF2_mod
c7f76a7e-f717-4bb9-a335-cd0cb3ecb8eb,CORE85_SC0_LADDER,CH3,,[1*]C1C([4*])NC2CC([3*])C([2*])N21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([4*])NC2CC([3*])C([2*])N21,CORE85_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,108.144,116.544,-907200.4181,-8.660514945,2.660968973,0.417788024,-0.483363668,1.204975357,12.11156743,12.85085972,11.89062,11.59322257,-0.961869953,-0.099247686,0.751940992,52,10,836/836/836/836/836/836/836/836/836/836,836,0,5641.612109277973/5641.612109277973/5641.612109277973/5641.612109277973/5641.612109277973/5641.612109277973/5641.612109277973/5641.612109277973/5641.612109277973/5641.612109277973,5641.612109,5641.612109,1,CORE85_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.111186237,17.68944595,7.07e-14,3265.901326,3234.432796,2.85e-10,2.83e-10,3504939741.0,3539028197.0,0.000182218,6.07e-05,0,1.121695171,0.077886803,0,1.5403546137705881,1.3638742168974072,2.4943875071643378,GAFF2_mod
f3086f38-7a6d-40b9-bbf9-91b7cac5ab43,CORE95_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2cc3nc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2cc3nc([3*])c([2*])cc3cc12,CORE95_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.259,216.656,-1866755.286,-7.934442172,0.378074966,-2.299601462,-1.849842966,-1.349779004,29.10485165,39.3952401,28.80849772,19.11081714,-6.346665644,5.202369763,2.035812432,32,10,928/928/928/928/928/928/928/928/928/928,928,0,7319.671109278027/7319.671109278027/7319.671109278027/7319.671109278027/7319.671109278027/7319.671109278027/7319.671109278027/7319.671109278027/7319.671109278027/7319.671109278027,7319.671109,7319.671109,1,CORE95_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.11222603,17.48969413,1.57e-12,2932.632764,2878.456746,4.32e-10,4.24e-10,2315684923.0,2359158170.0,0.000292305,9.74e-05,0,1.125469521,0.033261936,2,1.6597621818498873,3.2453026426716267,2.8802800212990984,GAFF2_mod
3ca771f9-494d-47a1-a0e6-c846cf9be6f8,CORE84_SC0_LADDER,CH3,,[1*]C1C([4*])OC2CC([3*])C([2*])N21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([4*])OC2CC([3*])C([2*])N21,CORE84_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,109.128,112.976,-959385.7804,-8.89421818,2.810813374,0.249522135,-1.240099653,-0.255755999,11.42060075,12.27219716,11.2218735,10.76773158,0.000291022,0.7329085,0.169712735,55,10,829/829/829/829/829/829/829/829/829/829,829,0,6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798,6020.164109,6020.164109,1,CORE84_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.1346988,15.63855338,8.8e-13,2888.216015,2862.278439,4.37e-10,4.33e-10,2287807212.0,2308531761.0,0.000206817,6.89e-05,0,1.061537226,0.025821757,0,1.5109519748271134,1.2905501060594922,2.3445130962339538,GAFF2_mod
1d30c7f3-9dcf-412d-9970-b65971e7f50f,CORE10_SC2_LADDER,CH3,,[1*]CCc1cc([2*])c([3*])cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc([2*])c([3*])cc1CC[4*],CORE10_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.19,150.184,-1023202.692,-8.841900876,1.977190412,0.007828779,-0.490875992,-0.016370409,17.37726465,17.99195694,20.47127956,13.66855745,0.036030636,-2.162412115,0.202135654,43,10,864/864/864/864/864/864/864/864/864/864,864,0,5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991,5616.294109,5616.294109,1,CORE10_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.956432185,20.54547404,-1.16e-15,3270.642545,3246.263301,4.29e-10,4.26e-10,2330883542.0,2348417702.0,0.000182213,6.07e-05,0,1.018944407,0.07025279,2,1.5572347680381362,0.4912112779583162,2.4439245297867878,GAFF2_mod
fda7f556-a819-4e32-8a5e-088c056c06c7,CORE167_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])c3c12,CORE167_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.187,160.72,-1449826.6,-6.803094553,2.558562391,-0.064301011,-3.613910922,0.832283626,20.32548645,28.08678596,20.49365774,12.39601565,-0.455815637,-0.025438126,-0.295026595,43,10,864/864/864/864/864/864/864/864/864/864,864,0,7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014/7293.165109278014,7293.165109,7293.165109,1,CORE167_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.374065541,13.03922644,7.23e-13,4434.712636,4427.08721,2.35e-10,2.35e-10,4259281105.0,4266406262.0,-5.29e-05,-1.76e-05,0,1.477304982,0.048856599,1,1.772171923080055,3.709067646494766,3.6178983069532604,GAFF2_mod
7e8657a9-0942-4686-985c-4a8369323f13,CORE167_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])c3c12,CORE167_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.241,194.552,-1656373.625,-6.842178288,2.518922534,1.572818937,-3.360908035,-0.713148479,24.00492079,30.74822368,23.54650754,17.72003115,2.919477167,0.966919387,3.769097172,34,10,888/888/888/888/888/888/888/888/888/888,888,0,6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001,6724.318109,6724.318109,1,CORE167_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.272154682,13.17943806,1.28e-13,3083.121022,3073.946478,2.01e-10,2e-10,5043306472.0,5056387368.0,-6.59e-05,-2.2e-05,0,1.592762113,0.038032179,2,1.7095361152975408,3.778629775647964,3.5152758425066066,GAFF2_mod
f0701b4b-6b46-4d9f-aed4-91d4f43f20c9,CORE169_SC3_LADDER,CH3,,[1*]CCCc1nc2c(cc1CCC[4*])oc1nc([3*])c([2*])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,[1*]CCCc1nc2c(cc1CCC[4*])oc1nc([3*])c([2*])cc12,CORE169_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.301,245.312,-2115460.478,-8.588759111,0.321364444,-1.903769552,-1.056063038,-0.436151498,31.55883146,44.82417024,29.36624276,20.48608138,-0.146186281,-1.199239026,2.551333046,28,10,928/928/928/928/928/928/928/928/928/928,928,0,7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801/7026.55210927801,7026.552109,7026.552109,1,CORE169_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.073614318,16.10560361,4.28e-13,3011.736307,2987.654914,4.03e-10,4e-10,2480749564.0,2500743545.0,0.000186293,6.21e-05,0,1.06402194,0.070599289,3,1.5986138366668379,2.2203233495506267,2.6195881387826674,GAFF2_mod
36c74ccc-afef-42d3-854e-4532fa853f24,CORE134_SC4_LADDER,CH3,,[1*]CCCCc1nc2c(cc1CCCC[4*])nc1nc([3*])c([2*])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,[1*]CCCCc1nc2c(cc1CCCC[4*])nc1nc([3*])c([2*])cn12,CORE134_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,278.359,277.456,-2311952.088,-8.254660685,0.025361808,-1.833295042,-2.99424491,1.49348462,35.87506438,51.64343682,33.18896175,22.79279457,-4.135624828,0.182077471,-2.987851221,24,10,940/940/940/940/940/940/940/940/940/940,940,0,6698.740109277993/6698.740109277993/6698.740109277993/6698.740109277993/6698.740109277993/6698.740109277993/6698.740109277993/6698.740109277993/6698.740109277993/6698.740109277993,6698.740109,6698.740109,1,CORE134_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.093647878,16.67398504,5.42e-13,3381.465086,3311.835656,2.8e-10,2.74e-10,3576664994.0,3651898591.0,0.000264565,8.82e-05,0,1.113219585,0.074810286,4,1.6294644971828993,3.8153596950037665,2.768374132579519,GAFF2_mod
b09eac84-ae19-4fa7-b945-71d2ece25127,CORE7_SC0_LADDER,CH3,,[1*]C1NC([2*])C([3*])NC1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1NC([2*])C([3*])NC1[4*],CORE7_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,82.106,92.352,-703823.6359,-8.015904531,2.935449723,0.000276431,-5.1e-05,3.84e-05,9.451120842,10.13239738,9.501825073,8.719140076,-0.087338326,0.226822124,0.025143711,66,10,796/796/796/796/796/796/796/796/796/796,796,0,5437.120109277969/5437.120109277969/5437.120109277969/5437.120109277969/5437.120109277969/5437.120109277969/5437.120109277969/5437.120109277969/5437.120109277969/5437.120109277969,5437.120109,5437.120109,1,CORE7_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.226696559,25.29271498,2.31e-13,3362.038943,3330.939089,1.56e-10,1.55e-10,6410030770.0,6470491014.0,0.000137362,4.58e-05,0,2.29903767,0.103434461,0,1.6308831341096155,0.0002837069927953839,3.958817467123202,GAFF2_mod
f183f95d-d852-4469-b9ba-8cbff1a22a67,CORE126_SC2_LADDER,CH3,,[1*]CCc1cc2c(nc1CC[4*])nc1[nH]c([3*])c([2*])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,[1*]CCc1cc2c(nc1CC[4*])nc1[nH]c([3*])c([2*])n12,CORE126_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.24,200.384,-1798725.583,-7.809368585,1.447313206,3.803527038,-2.349019108,3.291546319,25.8001088,36.85788826,19.21397407,21.32846405,-1.197650264,-1.651156915,-3.9036149,34,10,888/888/888/888/888/888/888/888/888/888,888,0,7166.284109278002/7166.284109278002/7166.284109278002/7166.284109278002/7166.284109278002/7166.284109278002/7166.284109278002/7166.284109278002/7166.284109278002/7166.284109278002,7166.284109,7166.284109,1,CORE126_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.194437352,13.30515162,1.29e-13,2782.262262,2768.674207,2.14e-10,2.13e-10,4664195141.0,4687081776.0,0.00010717,3.57e-05,0,1.254584291,0.0559865,2,1.6613312790968646,5.551485014720711,3.014605909905624,GAFF2_mod
57c68e9c-0bfd-4951-b074-dcdeb4268ac6,CORE139_SC2_LADDER,CH3,,[1*]CCc1cc2c(nc1CC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2c(nc1CC[4*])Cc1cc([3*])c([2*])cc1C2,CORE139_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,233.314,239.824,-1875751.942,-8.726962167,1.406636052,-0.505218303,-1.126257931,1.32732719,30.3221974,40.01401878,24.84591202,26.10666141,0.190799936,0.014113517,-4.650030964,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6550.9161092780105/6550.9161092780105/6550.9161092780105/6550.9161092780105/6550.9161092780105/6550.9161092780105/6550.9161092780105/6550.9161092780105/6550.9161092780105/6550.9161092780105,6550.916109,6550.916109,1,CORE139_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.016160166,29.95691348,6.79e-13,3041.979471,3020.590758,4.71e-10,4.68e-10,2123744764.0,2138760647.0,0.00018441,6.15e-05,0,1.054635352,0.206823318,2,1.5807176546450683,1.8125948058349657,2.5533036557066056,GAFF2_mod
16c51785-d2bf-404f-b968-c4c574cbd3d7,CORE26_SC2_LADDER,CH3,,[1*]CCc1cc2cc([2*])c([3*])cc2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2cc([2*])c([3*])cc2cc1CC[4*],CORE26_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.25,193.768,-1426823.361,-8.067862242,0.925868829,-0.718568748,0.091933953,-0.053572373,25.23102309,35.0182443,23.92640838,16.74841657,-1.263459805,1.035113096,-2.643448948,34,10,888/888/888/888/888/888/888/888/888/888,888,0,6146.624109278009/6146.624109278009/6146.624109278009/6146.624109278009/6146.624109278009/6146.624109278009/6146.624109278009/6146.624109278009/6146.624109278009/6146.624109278009,6146.624109,6146.624109,1,CORE26_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.982928799,19.45585017,9.67e-13,3199.181505,3188.46922,6.19e-10,6.17e-10,1615494195.0,1620912564.0,0.000147215,4.91e-05,0,1.026262891,0.07855162,2,1.6108060731614662,0.7264040862118997,2.6209590963338627,GAFF2_mod
ac56a44b-e837-4db6-9e87-11416ca3863e,CORE137_SC2_LADDER,CH3,,[1*]CCc1cc2cc3cc([2*])c([3*])cc3cc2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2cc3cc([2*])c([3*])cc3cc2cc1CC[4*],CORE137_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,230.31,238.056,-1830424.973,-7.414397588,0.149162393,-0.896845945,0.018043881,0.01610459,34.57885295,54.18818982,29.83707779,19.71129125,-0.533452495,-0.674512714,-2.887265626,28,10,900/900/900/900/900/900/900/900/900/900,900,0,6466.804109278019/6466.804109278019/6466.804109278019/6466.804109278019/6466.804109278019/6466.804109278019/6466.804109278019/6466.804109278019/6466.804109278019/6466.804109278019,6466.804109,6466.804109,1,CORE137_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.006849059,18.17705823,1.78e-12,3227.796754,3193.950356,8.07e-10,7.98e-10,1245500644.0,1258585152.0,0.000302613,0.000100871,0,1.025886321,0.105357214,2,1.6879326354522226,0.897171994950552,2.8750029028246855,GAFF2_mod
b5e85576-69e4-408a-bf09-1e6c0e650dde,CORE131_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2[nH]c3oc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])oc2[nH]c3oc([3*])c([2*])c3c12,CORE131_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,255.317,255.024,-2173772.113,-7.536396842,2.64716218,0.387834017,-0.263440737,0.428507994,28.91455652,34.70332239,27.96101775,24.07932941,-2.266790936,-2.077876359,2.6065718,25,10,904/904/904/904/904/904/904/904/904/904,904,0,6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992,6401.049109,6401.049109,1,CORE131_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.140934162,13.48381291,1.5e-13,3131.852785,3105.004662,2.4e-10,2.37e-10,4175100681.0,4211204323.0,0.00015598,5.2e-05,0,1.203117298,0.039996006,4,1.5654515632710932,0.6351656064172269,2.65375589494791,GAFF2_mod
6b12b15e-d9a2-4759-b523-3436260e1f89,CORE4_SC2_LADDER,CH3,,[1*]CCc1c([2*])c([3*])n(C)c1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1c([2*])c([3*])n(C)c1CC[4*],CORE4_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,133.194,152.616,-1068467.001,-7.732864534,2.684554179,-1.74447222,-0.626449884,0.92631812,17.00625597,18.38526068,18.18252801,14.45097922,-0.01414678,-2.172576404,-1.698810809,41,10,865/865/865/865/865/865/865/865/865/865,865,0,5479.07810927798/5479.07810927798/5479.07810927798/5479.07810927798/5479.07810927798/5479.07810927798/5479.07810927798/5479.07810927798/5479.07810927798/5479.07810927798,5479.078109,5479.078109,1,CORE4_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.066487327,14.37541949,6.17e-14,3476.305211,3427.259077,2.54e-10,2.51e-10,3930979899.0,3987229660.0,0.000210482,7.02e-05,0,1.068233981,0.049069624,2,1.6030117138137674,2.0721216284175203,2.6378805356241517,GAFF2_mod
1f77d72f-6d15-47c9-a43e-c0640b324837,CORE30_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])cc2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])cc2cc([3*])c([2*])nn12,CORE30_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.215,175.728,-1410876.156,-7.571191207,0.796514041,0.659639191,-0.970833434,0.032145664,22.15721668,29.65407515,21.77608779,15.04148711,-1.073106416,2.733955185,1.413744925,38,10,878/878/878/878/878/878/878/878/878/878,878,0,6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002,6486.294109,6486.294109,1,CORE30_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.087378743,15.32282228,1.17e-14,3019.380949,2998.455007,3.25e-10,3.23e-10,3076263764.0,3097723170.0,0.000156773,5.23e-05,0,1.055188036,0.035868745,2,1.6328026614556252,1.1741698184629716,2.7212325672565734,GAFF2_mod
8e2d4cb6-5b01-4ef4-9642-d2d477b5e897,CORE163_SC2_LADDER,CH3,,[1*]CCc1cc2oc3c([2*])c([3*])cn3c2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2oc3c([2*])c([3*])cn3c2cc1CC[4*],CORE163_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.248,205.904,-1766573.938,-7.813916437,1.40195145,-2.276632239,1.07656735,0.756658468,26.40552844,37.39925633,23.10618118,18.71114782,-0.493950969,-0.432429273,3.624786418,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016,6923.308109,6923.308109,1,CORE163_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.123133882,20.27729953,5.24e-13,2880.65144,2847.31728,3.11e-10,3.07e-10,3216136375.0,3253789014.0,0.000196746,6.56e-05,0,1.048309345,0.167870442,2,1.633839483792359,2.6295595920108528,2.7177408037988826,GAFF2_mod
ecb41425-3168-4f2f-9065-288ea4ac7c97,CORE29_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])nc2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])nc2cc([3*])c([2*])cn12,CORE29_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.269,208.888,-1617516.249,-7.797343484,1.124009235,-1.729653599,2.656268714,-0.331884434,25.32781893,31.08214204,26.79783172,18.10348301,1.724622225,2.603409937,0.961835443,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991,6164.463109,6164.463109,1,CORE29_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.047088681,15.03239314,5.14e-13,3213.714055,3188.524639,6.98e-10,6.92e-10,1435573399.0,1446913532.0,-0.000247188,-8.24e-05,0,1.099784626,0.038895714,3,1.5898834216325999,3.187100928907079,2.6275139203821833,GAFF2_mod
1f2dd400-f02b-4794-900c-2144afa82c21,CORE15_SC1_LADDER,CH3,,[1*]Cc1[nH]c2nc([2*])c([3*])n2c1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1[nH]c2nc([2*])c([3*])n2c1C[4*],CORE15_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.138,127.432,-1146417.619,-7.67738774,2.513172165,-4.169254648,1.198515699,0.20035448,15.08559957,19.31831616,16.12098162,9.817500939,0.629447738,-0.556060204,-0.199312703,55,10,829/829/829/829/829/829/829/829/829/829,829,0,7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004/7230.714109278004,7230.714109,7230.714109,1,CORE15_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.298208752,14.43598428,2.54e-13,2651.229471,2648.051554,2.36e-10,2.36e-10,4240760798.0,4245905169.0,5.57e-05,1.86e-05,0,1.396089167,0.125209603,1,1.677272173692687,4.342725655423691,3.2093311116437913,GAFF2_mod
f3fd246d-df6c-402c-80fe-0001d9d8fbe8,CORE30_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])cc2cc([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])cc2cc([3*])c([2*])nn12,CORE30_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,254.377,275.896,-2030516.279,-7.575438559,0.781091481,-0.148362046,0.778215587,0.971044183,32.33067728,35.1616626,31.8911711,29.93919814,2.408858494,3.315463397,4.297023373,23,10,947/947/947/947/947/947/947/947/947/947,947,0,5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798,5868.795109,5868.795109,1,CORE30_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.039520204,16.75036335,5.38e-13,3763.748067,3629.325787,2.95e-10,2.85e-10,3389353770.0,3514887947.0,0.000369591,0.000123197,0,1.049790148,0.073045134,5,1.5810252471576893,1.25321889623529,2.5494309801500328,GAFF2_mod
5ffc2e84-7b58-45d1-9e08-6e95de24676e,CORE91_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])[nH]c2cc3cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])[nH]c2cc3cc([3*])c([2*])nc3nc12,CORE91_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.317,248.504,-2063281.094,-7.895004966,0.224866103,-1.840239906,2.455267966,4.799050948,33.09417642,47.34801172,24.2618361,27.67268145,0.483936045,-3.305252745,4.695450491,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6749.683109278002/6749.683109278002/6749.683109278002/6749.683109278002/6749.683109278002/6749.683109278002/6749.683109278002/6749.683109278002/6749.683109278002/6749.683109278002,6749.683109,6749.683109,1,CORE91_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.09180731,15.59728281,5.19e-14,3043.307551,3033.408389,3.38e-10,3.37e-10,2962763827.0,2972486154.0,0.000109591,3.65e-05,0,1.269288775,0.030344098,3,1.651891630382004,5.6961139119579025,2.998034733526115,GAFF2_mod
97fefae6-f4e8-423a-b588-56df0bc13e08,CORE80_SC3_LADDER,CH3,,[1*]CCCC1C(CCC[4*])OC2OC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCC1C(CCC[4*])OC2OC([3*])C([2*])C21,CORE80_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.274,209.688,-1631169.704,-9.290108972,2.741430449,-2.493813689,1.831736386,0.777470698,21.68499755,23.77240635,22.78075259,18.5018337,0.827734517,-0.334970248,0.714635457,28,10,900/900/900/900/900/900/900/900/900/900,900,0,5457.796109277965/5457.796109277965/5457.796109277965/5457.796109277965/5457.796109277965/5457.796109277965/5457.796109277965/5457.796109277965/5457.796109277965/5457.796109277965,5457.796109,5457.796109,1,CORE80_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.989420526,14.93691143,1.55e-12,3634.943019,3563.044221,4.01e-10,3.93e-10,2536785722.0,2585324706.0,0.000304957,0.000101652,0,1.337358237,0.046841559,3,1.4691907334315844,3.1904271797815316,2.495879648201236,GAFF2_mod
9d526bcc-e970-4c2a-9286-ccf75fe7bb19,CORE37_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])cc2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])cc2cc([3*])c([2*])cn12,CORE37_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,225.335,247.36,-1781886.321,-7.173480892,1.424309511,-1.057490812,-0.242131812,0.002596385,29.97803089,31.31652242,36.38551829,22.23205197,-3.915142314,-0.435147145,1.089021744,25,10,904/904/904/904/904/904/904/904/904/904,904,0,5651.499109277984/5651.499109277984/5651.499109277984/5651.499109277984/5651.499109277984/5651.499109277984/5651.499109277984/5651.499109277984/5651.499109277984/5651.499109277984,5651.499109,5651.499109,1,CORE37_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.022322068,15.88313011,4.24e-13,3597.322305,3512.925831,2.86e-10,2.79e-10,3496583498.0,3580630592.0,0.000286359,9.55e-05,0,1.032864367,0.050686874,4,1.6021238069706407,1.0848600707288893,2.599665059862099,GAFF2_mod
4a5bb197-a7e1-4032-a03f-4cf23430c3da,CORE113_SC5_LADDER,CH3,,[1*]CCCCCc1nc2c(cc1CCCCC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCCCCc1nc2c(cc1CCCCC[4*])[nH]c1nc([3*])c([2*])nc12,CORE113_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,306.413,311.016,-2518510.838,-8.486315523,0.21361884,2.789105582,-1.027522561,-1.917386549,39.3017624,33.56747593,54.13022969,30.20758159,0.306918288,-4.992242579,2.997124623,21,10,949/949/949/949/949/949/949/949/949/949,949,0,6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985,6452.797109,6452.797109,1,CORE113_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.083614742,17.21494306,3.98e-13,3239.047761,3217.955502,3.39e-10,3.37e-10,2951550408.0,2970892153.0,0.000160648,5.35e-05,0,1.154847856,0.063573996,5,1.6185459771184727,3.5371293076722097,2.7745389360463917,GAFF2_mod
1ea4cd02-4dd4-4f9a-b11d-91593cf99e35,CORE139_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2c(nc1CCCCCC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1cc2c(nc1CCCCCC[4*])Cc1cc([3*])c([2*])cc1C2,CORE139_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,345.53,373.952,-2701936.772,-8.665906578,1.457221433,1.142899037,-0.635805275,1.223720242,45.11843428,53.3860744,44.87609994,37.0931285,9.103028186,3.241809315,-3.399142186,17,10,973/973/973/973/973/973/973/973/973/973,973,0,5892.134109277978/5892.134109277978/5892.134109277978/5892.134109277978/5892.134109277978/5892.134109277978/5892.134109277978/5892.134109277978/5892.134109277978/5892.134109277978,5892.134109,5892.134109,1,CORE139_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.02242789,23.66028734,5.05e-13,3550.141155,3487.704455,2.95e-10,2.89e-10,3396843686.0,3457737512.0,0.000249852,8.33e-05,0,1.04386756,0.063126417,6,1.58850717792573,1.7910772700176538,2.567222614321567,GAFF2_mod
c08f46df-8622-4b46-bc6c-0bf13f3bbf43,CORE33_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2nc([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2nc([3*])c([2*])cc12,CORE33_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,142.161,141.656,-1204454.936,-7.961524085,1.373010708,-2.164081041,0.510147199,0.04325252,17.95985348,24.61229764,18.59562001,10.67164279,0.810079277,-0.144744023,0.245929024,50,10,854/854/854/854/854/854/854/854/854/854,854,0,7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021/7126.174109278021,7126.174109,7126.174109,1,CORE33_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.195046045,15.12490591,1.4e-12,2933.084084,2907.168007,3.18e-10,3.15e-10,3149632260.0,3177545697.0,0.000178265,5.94e-05,0,1.402732524,0.080966504,1,1.6868020333619709,2.223818269811978,3.248033623754079,GAFF2_mod
57f4e405-6e14-4af8-8a30-ec4a078d5003,CORE96_SC2_LADDER,CH3,,[1*]CCc1cc2cc3c([2*])c([3*])nn3cc2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2cc3c([2*])c([3*])nn3cc2cc1CC[4*],CORE96_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.275,219.52,-1814498.591,-7.223765759,0.14278841,-2.886857923,-0.242421524,-1.4767372,31.06659708,47.37318254,20.22729079,25.5993179,-2.744610211,3.962651248,3.909861773,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015,6846.649109,6846.649109,1,CORE96_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.112627847,17.34677456,8.92e-13,2981.262717,2950.371713,3.37e-10,3.34e-10,2969249482.0,3000328221.0,0.000196437,6.55e-05,0,1.165803422,0.041407932,2,1.7220797903804788,3.2516871960184295,3.131362226436874,GAFF2_mod
d6d3c441-ff0f-4739-870b-ea98f2f330f6,CORE36_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])nc2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])nc2cc([3*])c([2*])nn12,CORE36_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.311,238.608,-1866140.107,-8.117572153,0.50405023,-1.702096627,0.174320357,-0.500838358,28.41663792,32.71970972,28.03307677,24.49712727,-3.434664375,3.160654171,-4.682327364,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983/6155.521109277983,6155.521109,6155.521109,1,CORE36_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.065700357,15.44985891,1.62e-13,3304.684465,3273.79332,2.76e-10,2.73e-10,3629210468.0,3663445346.0,0.000173478,5.78e-05,0,1.057254604,0.031293459,4,1.5869888041068094,1.782795438448708,2.575788068360361,GAFF2_mod
08818b23-c426-4e54-8fe8-4fb990e9972b,CORE12_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])nn2cc([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])nn2cc([3*])c([2*])cc12,CORE12_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,254.377,276.344,-2030559.836,-7.73890188,1.146164445,-0.795905149,-0.866816013,-1.306595964,32.71692355,27.38205884,42.78311144,27.98560037,3.545828977,3.528944853,0.688816397,23,10,947/947/947/947/947/947/947/947/947/947,947,0,5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798,5868.795109,5868.795109,1,CORE12_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.029188038,16.96568826,4.51e-13,3568.992842,3480.288941,3.15e-10,3.07e-10,3193107230.0,3272693324.0,0.000307157,0.000102386,0,1.042821374,0.059923625,5,1.5823694029548219,1.7584163385668985,2.5467143014076,GAFF2_mod
8fe96267-8cab-48a5-945c-ab304ef18aab,CORE151_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])oc1nc([3*])c([2*])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,[1*]CCc1nc2c(cc1CC[4*])oc1nc([3*])c([2*])nc12,CORE151_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.235,207.624,-1951013.421,-8.872584705,-0.079023566,-1.84307176,-0.739015488,0.696908809,27.32399849,40.24911278,19.68304351,22.03983919,4.084234353,0.668386112,-4.064611755,34,10,888/888/888/888/888/888/888/888/888/888,888,0,7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018,7608.114109,7608.114109,1,CORE151_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.126896458,15.45608638,1.56e-13,2595.755622,2573.63574,5.35e-10,5.31e-10,1871674208.0,1887716667.0,0.000210775,7.03e-05,0,1.059311858,0.072071912,2,1.6127027030151107,2.104457006468693,2.6601218663122443,GAFF2_mod
77408d25-b405-412a-b4a7-5db636cccce9,CORE5_SC0_LADDER,CH3,,[1*]C1CC([2*])C([3*])CC1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1CC([2*])C([3*])CC1[4*],CORE5_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,80.13,100.584,-619622.9121,-10.65497385,2.957255712,2.74e-05,5.24e-06,-3.77e-06,10.27992163,10.71191529,10.71155037,9.41629921,0.001027034,-0.033073381,0.039147149,58,10,816/816/816/816/816/816/816/816/816/816,816,0,4665.664109277965/4665.664109277965/4665.664109277965/4665.664109277965/4665.664109277965/4665.664109277965/4665.664109277965/4665.664109277965/4665.664109277965/4665.664109277965,4665.664109,4665.664109,1,CORE5_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,0.9063374,17.03856925,2.92e-14,3623.699449,3606.748626,3.75e-10,3.74e-10,2667363068.0,2679946250.0,0.000138057,4.6e-05,0,1.000208018,0.115549692,0,1.4983762902317928,2.8150142095556106e-05,2.2453395251287898,GAFF2_mod
698b0663-ff9d-4f36-9199-275b913dc937,CORE23_SC2_LADDER,CH3,,[1*]CCc1nc2cc([2*])c([3*])cc2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1nc2cc([2*])c([3*])cc2nc1CC[4*],CORE23_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,185.736,-1511095.403,-8.971437643,0.215627412,-0.746209578,-0.098464925,0.016505598,23.84223115,33.48521006,21.31514913,16.72633425,1.692494408,-0.76871923,3.131636071,37,10,892/892/892/892/892/892/892/892/892/892,892,0,6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011/6760.486109278011,6760.486109,6760.486109,1,CORE23_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.045695603,21.71646395,8.43e-14,2928.845179,2899.382535,3.64e-10,3.61e-10,2745175041.0,2773097655.0,0.000193044,6.43e-05,0,1.041401398,0.031610204,2,1.6065659951519191,0.7528588915059258,2.622455694778476,GAFF2_mod
334f7514-6b23-4117-9980-d08d96ae090c,CORE126_SC1_LADDER,CH3,,[1*]Cc1cc2c(nc1C[4*])nc1[nH]c([3*])c([2*])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,[1*]Cc1cc2c(nc1C[4*])nc1[nH]c([3*])c([2*])n12,CORE126_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.186,166.536,-1592182.32,-7.793052562,1.540187674,3.261130454,4.330793889,1.058236145,22.03047699,32.99815138,20.35597506,12.73730455,0.402656938,0.304414502,1.916236683,43,10,864/864/864/864/864/864/864/864/864/864,864,0,7852.122109278017/7852.122109278017/7852.122109278017/7852.122109278017/7852.122109278017/7852.122109278017/7852.122109278017/7852.122109278017/7852.122109278017/7852.122109278017,7852.122109,7852.122109,1,CORE126_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.294528784,14.88474027,2.4e-13,2455.807711,2450.986103,2.23e-10,2.23e-10,4481135908.0,4489974238.0,6.78e-05,2.26e-05,0,1.349567405,0.07446915,1,1.7197839926427747,5.523641125705982,3.307224386350323,GAFF2_mod
0861288d-9f48-48c7-829a-6d63fb73af47,CORE168_SC2_LADDER,CH3,,[1*]CCc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1CC[4*],CORE168_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.263,214.936,-1856734.986,-8.239867626,0.591513379,0.50128727,-3.471077144,3.694594482,29.00733444,42.99046978,22.56509357,21.46643998,0.13939806,-0.532771354,-5.029765248,32,10,900/900/900/900/900/900/900/900/900/900,900,0,7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014,7098.540109,7098.540109,1,CORE168_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.10297036,15.30309563,-9.81e-15,2844.027677,2826.345046,3.36e-10,3.34e-10,2978620139.0,2997261736.0,0.000147599,4.92e-05,0,1.25904716,0.071126979,2,1.6500285982358542,5.094084201609559,2.981641534996178,GAFF2_mod
c92e76ce-ded3-422e-899b-f50854529fe8,CORE132_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])c3c12,CORE132_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.241,194.52,-1656373.634,-6.841374585,2.519936233,0.321732428,-2.723903304,2.602166101,23.99949416,30.95143801,22.805954,18.24109047,2.815071581,2.933703629,-2.830539851,34,10,888/888/888/888/888/888/888/888/888/888,888,0,6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001/6724.318109278001,6724.318109,6724.318109,1,CORE132_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.250902239,13.17547103,4.04e-13,3443.668963,3390.419987,2.16e-10,2.12e-10,4638959662.0,4711376707.0,-0.000218198,-7.27e-05,0,1.69408994,0.040970336,2,1.6940148743452155,3.7807974531786854,3.5637763345028364,GAFF2_mod
0b6cba8f-789c-49d7-b274-7fd6016efe5c,CORE131_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2[nH]c3oc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2[nH]c3oc([3*])c([2*])c3c12,CORE131_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.209,188.184,-1760676.685,-7.502832687,2.70158512,0.345681497,-0.44939295,0.21010739,22.27869833,29.56262549,20.19756583,17.07590367,-1.827593636,0.242013764,3.306626382,37,10,892/892/892/892/892/892/892/892/892/892,892,0,7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017,7388.857109,7388.857109,1,CORE131_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.274143334,13.61798632,6.75e-13,2692.306573,2664.903836,2.55e-10,2.53e-10,3918626326.0,3958815978.0,0.000171785,5.73e-05,0,1.33865678,0.033366181,2,1.6381319095930555,0.6046443882237522,3.022132933226991,GAFF2_mod
dd95be0c-18b2-4169-a8ac-72681265bafd,CORE16_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])on2cc([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])on2cc([3*])c([2*])c12,CORE16_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,243.35,263.32,-1982453.803,-7.423493028,2.167628833,0.610501204,-2.233133712,0.070131326,29.89337167,25.71066649,34.68603802,29.28341051,-2.92424113,3.20313887,2.261254005,24,10,940/940/940/940/940/940/940/940/940/940,940,0,5858.524109277977/5858.524109277977/5858.524109277977/5858.524109277977/5858.524109277977/5858.524109277977/5858.524109277977/5858.524109277977/5858.524109277977/5858.524109277977,5858.524109,5858.524109,1,CORE16_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.053180842,13.37172551,3.62e-13,3689.812879,3530.943371,3.26e-10,3.12e-10,3075422956.0,3213519254.0,0.000425852,0.000141951,0,1.044557375,0.05770837,5,1.5663215030604434,2.3161425471336745,2.497920425949526,GAFF2_mod
9aee6168-7db8-4734-affc-30e8df7aea40,CORE0_SC2_LADDER,CH3,,[1*]CCc1cc([2*])c([3*])cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc([2*])c([3*])cc1CC[4*],CORE0_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.19,150.192,-1023202.694,-8.841875158,1.977147544,-0.072466058,-0.484830518,-0.02955142,17.37667247,18.79656641,20.42533792,12.90811306,0.1953934,0.879436515,0.34328039,43,10,864/864/864/864/864/864/864/864/864/864,864,0,5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991/5616.294109277991,5616.294109,5616.294109,1,CORE0_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.959594375,22.23629954,6.23e-13,3320.352079,3310.957285,5.29e-10,5.28e-10,1900136580.0,1905658216.0,0.000124043,4.13e-05,0,1.018495277,0.052403649,2,1.5594448149026265,0.49110614654087165,2.450363407726687,GAFF2_mod
2df0f38b-6098-4f07-8b46-5a874a812edb,CORE75_SC5_LADDER,CH3,,[1*]CCCCCC1C(CCCCC[4*])CC2CC([3*])C([2*])CN21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCC1C(CCCCC[4*])CC2CC([3*])C([2*])CN21,CORE75_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,261.453,303.72,-2001100.858,-7.992755004,2.756469342,0.57345233,-0.447555569,-0.440173796,32.16462282,34.62531784,34.8733155,26.99523511,1.865261702,1.113020062,0.848622781,19,10,954/954/954/954/954/954/954/954/954/954,954,0,4985.731109277952/4985.731109277952/4985.731109277952/4985.731109277952/4985.731109277952/4985.731109277952/4985.731109277952/4985.731109277952/4985.731109277952/4985.731109277952,4985.731109,4985.731109,1,CORE75_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,0.983537956,20.10458835,5.23e-13,4010.421319,3907.959057,2.26e-10,2.2e-10,4424076438.0,4540068870.0,0.000275396,9.18e-05,0,1.036415327,0.10104974,5,1.5224731275126193,0.8502391033176445,2.354339750998056,GAFF2_mod
916aed65-d3a5-415d-85de-1c4620150b75,CORE87_SC0_LADDER,CH3,,[1*]c1oc2cc3[nH]c([2*])c([3*])[nH]c3cc2oc1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1oc2cc3[nH]c([2*])c([3*])[nH]c3cc2oc1[4*],CORE87_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,184.154,158.8,-1696362.86,-6.057290591,1.919171948,1.601226693,-0.0242447,-0.01563049,20.52339183,29.59009682,20.37576651,11.60431217,-0.138504383,-0.168283293,0.540052725,47,10,850/850/850/850/850/850/850/850/850/850,850,0,8673.36210927804/8673.36210927804/8673.36210927804/8673.36210927804/8673.36210927804/8673.36210927804/8673.36210927804/8673.36210927804/8673.36210927804/8673.36210927804,8673.362109,8673.362109,1,CORE87_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.395513667,22.30922674,8.02e-13,2368.456818,2368.29716,3.08e-10,3.08e-10,3248695310.0,3248914607.0,1.46e-05,4.87e-06,0,1.291507547,0.110324217,0,1.713714443624811,1.6014865094878092,3.2283247412882954,GAFF2_mod
55d003b6-cf08-4ba5-82e6-e4b98ece53e3,CORE11_SC4_LADDER,CH3,,[1*]CCCCc1nc2nc([2*])c([3*])cc2nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1nc2nc([2*])c([3*])cc2nc1CCCC[4*],CORE11_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.322,248.624,-1966313.618,-9.217474977,-0.033596601,2.151889908,0.243922573,-1.017485809,30.61324092,30.83808735,40.37991681,20.6217186,5.989132071,-2.456719623,-0.146254724,26,10,914/914/914/914/914/914/914/914/914/914,914,0,6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987,6240.496109,6240.496109,1,CORE11_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.038403083,19.49836065,1.63e-13,3118.059842,3035.507349,3.47e-10,3.38e-10,2891774113.0,2969637993.0,0.000313913,0.000104638,0,1.0872257,0.11356128,4,1.5848455527229863,2.3927820145779206,2.598961125985828,GAFF2_mod
e5e7e3ef-15aa-4d96-915d-83316792a1e4,CORE108_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])cn1cc([3*])c([2*])nc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2c(cc1C[4*])cn1cc([3*])c([2*])nc21,CORE108_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.221,185.536,-1607972.96,-6.96948202,0.701236364,1.709221488,-1.534184933,-1.303004739,27.27589127,42.45709865,21.79675205,17.57382312,3.239764511,-1.665760201,5.202499118,38,10,878/878/878/878/878/878/878/878/878/878,878,0,7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032,7322.522109,7322.522109,1,CORE108_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.207694371,15.92040577,7.9e-13,2857.428381,2849.644508,4.34e-10,4.33e-10,2305352996.0,2311633151.0,-0.000115371,-3.85e-05,0,1.258867262,0.033264452,1,1.812286777412815,2.640640614233903,3.543250625585326,GAFF2_mod
338845b1-4a9b-47e8-86c5-371534866ee6,CORE106_SC4_LADDER,CH3,,[1*]CCCCc1nc2c(cc1CCCC[4*])oc1nc([3*])c([2*])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,[1*]CCCCc1nc2c(cc1CCCC[4*])oc1nc([3*])c([2*])nc12,CORE106_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,279.343,274.464,-2364106.513,-8.810257039,-0.046699079,-2.18559962,-0.515483153,-0.447810866,34.90240485,51.3765081,29.08016456,24.25054191,-0.802616738,-0.640306033,4.551632539,24,10,916/916/916/916/916/916/916/916/916/916,916,0,6722.3561092779955/6722.3561092779955/6722.3561092779955/6722.3561092779955/6722.3561092779955/6722.3561092779955/6722.3561092779955/6722.3561092779955/6722.3561092779955/6722.3561092779955,6722.356109,6722.356109,1,CORE106_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.085300587,16.34167864,4.46e-13,2979.001525,2947.487194,3.32e-10,3.28e-10,3013800635.0,3046046585.0,0.000194191,6.47e-05,0,1.051144343,0.053481121,4,1.5999101810652647,2.289782337183741,2.610856930476288,GAFF2_mod
9be057b7-b92f-46b9-b176-05e112612cf2,CORE167_SC7_LADDER,CH3,,[1*]CCCCCCCc1c(CCCCCCC[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])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,[1*]CCCCCCCc1c(CCCCCCC[4*])[nH]c2[nH]c3[nH]c([3*])c([2*])c3c12,CORE167_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,337.511,361.192,-2689115.634,-6.955402156,2.296603673,1.575554867,-3.031394051,-0.404804458,40.6979983,39.24947408,37.15769904,45.68682178,-2.575563804,-0.030496163,-1.652254002,17,10,956/956/956/956/956/956/956/956/956/956,956,0,5755.811109277974/5755.811109277974/5755.811109277974/5755.811109277974/5755.811109277974/5755.811109277974/5755.811109277974/5755.811109277974/5755.811109277974/5755.811109277974,5755.811109,5755.811109,1,CORE167_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.092345043,14.49618036,5.16e-13,3669.004649,3526.943901,2.28e-10,2.19e-10,4380380798.0,4556826560.0,0.000343481,0.000114494,0,1.267843573,0.098327936,7,1.5788602363272994,3.44028918560377,2.760643218855496,GAFF2_mod
79eaec03-61e7-4171-86eb-034baf2527e0,CORE154_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])[nH]c1nc([3*])c([2*])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,[1*]Cc1nc2c(cc1C[4*])[nH]c1nc([3*])c([2*])nc12,CORE154_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.197,176.808,-1692328.701,-8.519088597,0.237516028,-1.583525563,-3.295200329,0.895930242,24.60272386,38.24759428,22.01808881,13.54248849,1.828472008,0.82290649,-2.678495528,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025,7980.201109,7980.201109,1,CORE154_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.234438091,15.60504241,1.53e-12,2600.464718,2483.849295,6.47e-10,6.18e-10,1550688527.0,1623252501.0,0.000555763,0.000185254,0,1.294970373,0.039507,1,1.7188954380559247,3.7641186771203636,3.249571899969469,GAFF2_mod
1c7e6d9f-0760-451f-92c8-131d453c51d4,CORE33_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])[nH]c2nc([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])[nH]c2nc([3*])c([2*])cc12,CORE33_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,254.377,275.8,-2030639.97,-7.901006546,1.318977942,-0.390346332,2.016301959,-0.769564867,32.32946666,34.85524195,35.88364741,26.2495106,-3.022757685,-1.983830235,-2.539374886,23,10,947/947/947/947/947/947/947/947/947/947,947,0,5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798/5868.79510927798,5868.795109,5868.795109,1,CORE33_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.059399538,17.15143951,3.68e-13,3522.48024,3397.910072,3.24e-10,3.13e-10,3087316142.0,3200523132.0,0.000377168,0.000125723,0,1.205638377,0.066106314,5,1.594673253832869,2.1931880752215074,2.7486211634899096,GAFF2_mod
0253b208-737c-447e-b870-6da95cba5901,CORE122_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])[nH]c1nc([3*])c([2*])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,[1*]Cc1cc2c(cc1C[4*])[nH]c1nc([3*])c([2*])n12,CORE122_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.198,170.92,-1550055.265,-7.778920269,1.549989318,-3.588990954,-0.482487633,0.032115562,22.51155325,32.81680163,21.98360568,12.73425245,0.818224267,-0.110658382,-0.651361858,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.242109278021/7447.242109278021/7447.242109278021/7447.242109278021/7447.242109278021/7447.242109278021/7447.242109278021/7447.242109278021/7447.242109278021/7447.242109278021,7447.242109,7447.242109,1,CORE122_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.236500731,13.50487327,3.26e-13,2695.582168,2676.813394,3e-10,2.98e-10,3338296236.0,3361703376.0,0.000150013,5e-05,0,1.2114685,0.051122731,1,1.7023691781355654,3.621419858731427,3.1095293186659605,GAFF2_mod
9e6d5194-eee8-4cce-8f4b-996472b5b0ea,CORE19_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2cc([3*])c([2*])nc12,CORE19_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.215,174.928,-1410984.543,-8.010400112,1.311641016,-1.360890783,-3.554491705,-0.861532637,21.69498532,28.57417683,21.85155148,14.65922764,1.122931481,-0.230322988,1.914522258,38,10,878/878/878/878/878/878/878/878/878/878,878,0,6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002,6486.294109,6486.294109,1,CORE19_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.09797329,14.3176422,4.45e-14,3036.025428,3020.157864,3.06e-10,3.04e-10,3273694276.0,3291011093.0,0.00013179,4.39e-05,0,1.383045408,0.071956513,2,1.6238505711201856,3.9023933026777726,3.019936085327353,GAFF2_mod
a28e3065-25f2-44dc-a48b-2ebe33744328,CORE91_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2cc3cc([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2cc3cc([3*])c([2*])nc3nc12,CORE91_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.263,214.8,-1856729.834,-7.929494388,0.236625844,-1.73404854,-3.616991009,-4.253765219,29.57749687,43.65316772,22.5660192,22.51330369,2.47358997,2.282908938,5.730529791,32,10,900/900/900/900/900/900/900/900/900/900,900,0,7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014/7098.540109278014,7098.540109,7098.540109,1,CORE91_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.155028732,16.27338558,7.73e-13,2855.276492,2802.878822,3.86e-10,3.79e-10,2594610677.0,2643060134.0,0.000278901,9.3e-05,0,1.52647378,0.060748952,2,1.7069980064565577,5.846714191461482,3.4403159740466625,GAFF2_mod
fa7b1e0d-8d23-4870-8750-aa682a372356,CORE22_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]n2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]n2nc([3*])c([2*])c12,CORE22_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.192,161.44,-1352823.997,-7.829969903,2.016949919,-3.426382011,1.524115023,0.207302185,18.98713997,23.75388037,18.40265995,14.80487958,0.541382027,-0.304309667,2.701574096,41,10,865/865/865/865/865/865/865/865/865/865,865,0,6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799,6544.996109,6544.996109,1,CORE22_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.209193417,12.81719817,1.85e-13,3006.082389,2958.880916,1.99e-10,1.96e-10,5027565665.0,5107721036.0,0.0001944,6.48e-05,0,1.307499123,0.030867999,2,1.6478974405773308,3.755794787331234,3.0230650976613176,GAFF2_mod
6b7f0732-d27b-498e-b328-7fc803b2f617,CORE32_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])[nH]c2cc([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])[nH]c2cc([3*])c([2*])cc12,CORE32_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,253.389,280.24,-1988495.18,-7.582473836,1.779136699,1.560892927,-1.227468778,1.080584476,32.87400685,32.86032877,38.47070169,27.29099008,1.128510269,2.591296734,-4.265944753,22,10,928/928/928/928/928/928/928/928/928/928,928,0,5592.682109277979/5592.682109277979/5592.682109277979/5592.682109277979/5592.682109277979/5592.682109277979/5592.682109277979/5592.682109277979/5592.682109277979/5592.682109277979,5592.682109,5592.682109,1,CORE32_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.03638554,17.17142901,6.2e-13,3788.60468,3775.853174,2.41e-10,2.4e-10,4157898852.0,4171969880.0,0.000102122,3.4e-05,0,1.230365879,0.058723696,5,1.593671876678839,2.260692181677027,2.7701559295170526,GAFF2_mod
a0a0da3f-033d-4a9f-a01e-a4759d2d2db4,CORE126_SC5_LADDER,CH3,,[1*]CCCCCc1cc2c(nc1CCCCC[4*])nc1[nH]c([3*])c([2*])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,[1*]CCCCCc1cc2c(nc1CCCCC[4*])nc1[nH]c([3*])c([2*])n12,CORE126_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,294.402,300.856,-2418366.708,-7.801720499,1.418482526,-2.057574238,3.323938723,-3.865863926,36.70468705,28.55635284,50.1824903,31.37521802,-3.451892092,3.445079379,-0.427026847,21,10,928/928/928/928/928/928/928/928/928/928,928,0,6200.566109277979/6200.566109277979/6200.566109277979/6200.566109277979/6200.566109277979/6200.566109277979/6200.566109277979/6200.566109277979/6200.566109277979/6200.566109277979,6200.566109,6200.566109,1,CORE126_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.091903637,14.6826249,6.01e-13,3545.286784,3534.325184,3.26e-10,3.25e-10,3068348859.0,3077530155.0,-0.000105991,-3.53e-05,0,1.196846573,0.065826859,5,1.6028148526329191,5.497916357447454,2.765862024820686,GAFF2_mod
d125af6d-5746-4163-9c9b-a3ce2637f04b,CORE26_SC4_LADDER,CH3,,[1*]CCCCc1cc2cc([2*])c([3*])cc2cc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2cc([2*])c([3*])cc2cc1CCCC[4*],CORE26_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.358,260.832,-1839916.234,-8.037870558,0.954146193,0.442606428,0.740012612,0.037780697,32.72680165,34.92660496,41.67393627,21.57986371,6.412892468,-0.656948389,1.609333841,24,10,916/916/916/916/916/916/916/916/916/916,916,0,5690.716109277986/5690.716109277986/5690.716109277986/5690.716109277986/5690.716109277986/5690.716109277986/5690.716109277986/5690.716109277986/5690.716109277986/5690.716109277986,5690.716109,5690.716109,1,CORE26_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,0.980114007,22.59921637,5.19e-14,3476.961228,3390.564788,3.53e-10,3.44e-10,2831929431.0,2904057676.0,0.000315452,0.000105151,0,1.02216136,0.077858808,4,1.600494396515857,0.8631028311225654,2.583743673278657,GAFF2_mod
d47ad87c-7029-437c-8536-53b62c406540,CORE88_SC3_LADDER,CH3,,[1*]CCCc1cc2cc3cc([2*])c([3*])cc3cc2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2cc3cc([2*])c([3*])cc3cc2nc1CCC[4*],CORE88_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,259.352,267.272,-2079114.118,-7.703602583,-0.042934726,0.805262614,1.416817259,-0.974130543,37.48864361,57.05176793,31.43639006,23.97777283,-0.677281237,-1.247309365,-4.462123659,25,10,929/929/929/929/929/929/929/929/929/929,929,0,6501.9241092780085/6501.9241092780085/6501.9241092780085/6501.9241092780085/6501.9241092780085/6501.9241092780085/6501.9241092780085/6501.9241092780085/6501.9241092780085/6501.9241092780085,6501.924109,6501.924109,1,CORE88_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.018063351,25.63141861,7.82e-13,3104.539825,3058.348861,3.62e-10,3.57e-10,2761075445.0,2802773417.0,0.000238035,7.93e-05,0,1.055351832,0.080594984,3,1.6646618892298946,1.8986177439684537,2.826451037454442,GAFF2_mod
c66fff4e-c3c0-48e7-b915-b50bcaf56029,CORE9_SC1_LADDER,CH3,,[1*]CC1C([2*])C([3*])N(C)C1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1C([2*])C([3*])N(C)C1C[4*],CORE9_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,109.172,130.816,-868251.8835,-8.524202298,2.933456401,-0.118432719,-0.159002522,-0.54704213,13.52626379,14.4723102,13.99923792,12.10724326,0.057209217,0.295587193,-0.222424686,45,10,859/859/859/859/859/859/859/859/859/859,859,0,4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963,4930.864109,4930.864109,1,CORE9_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.032395331,13.14757006,9.05e-13,3758.175781,3638.135949,4.1e-10,3.97e-10,2439328294.0,2519780527.0,0.00041098,0.000136993,0,1.126099623,0.072352359,1,1.5585648121339153,0.5818618417863732,2.5552238966220266,GAFF2_mod
a12b8a13-096c-4653-bde9-91214adbac65,CORE13_SC7_LADDER,CH3,,[1*]CCCCCCCc1c(CCCCCCC[4*])oc2cc([3*])c([2*])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,[1*]CCCCCCCc1c(CCCCCCC[4*])oc2cc([3*])c([2*])nc12,CORE13_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,311.469,339.552,-2495878.291,-8.477256968,0.877637814,-0.96047151,0.940986756,0.749990118,37.26607128,38.4568146,39.81557157,33.52582767,-2.389859352,-1.194232742,-3.975242057,18,10,940/940/940/940/940/940/940/940/940/940,940,0,5624.566109277971/5624.566109277971/5624.566109277971/5624.566109277971/5624.566109277971/5624.566109277971/5624.566109277971/5624.566109277971/5624.566109277971/5624.566109277971,5624.566109,5624.566109,1,CORE13_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.030221159,17.61589564,1.22e-12,3787.273875,3627.381372,3.13e-10,3e-10,3199604781.0,3341077166.0,0.000414443,0.000138148,0,1.069135254,0.074592842,7,1.5341844242214626,1.5396255303114252,2.422857101523741,GAFF2_mod
fa64450e-bad9-4d56-88b1-6f1cb79519d0,CORE117_SC6_LADDER,CH3,,[1*]CCCCCCc1cn2cc3[nH]c([2*])c([3*])c3c2cc1CCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1cn2cc3[nH]c([2*])c([3*])c3c2cc1CCCCCC[4*],CORE117_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,320.48,343.264,-2540550.841,-6.469608762,1.519732319,1.099843011,0.418969659,-0.913724719,42.46995638,44.76188031,52.21996225,30.42802659,-3.683245776,-2.514411307,-3.568718991,18,10,940/940/940/940/940/940/940/940/940/940,940,0,5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979,5786.764109,5786.764109,1,CORE117_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.070338759,13.65687913,5.08e-13,3549.825741,3502.926668,2.52e-10,2.48e-10,3975099417.0,4028751483.0,0.000204411,6.81e-05,0,1.211667377,0.047362212,6,1.634457027215027,1.4899943241904485,2.8831171508125832,GAFF2_mod
7722d3e0-a827-488f-ae47-21e374a23906,CORE26_SC3_LADDER,CH3,,[1*]CCCc1cc2cc([2*])c([3*])cc2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2cc([2*])c([3*])cc2cc1CCC[4*],CORE26_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.304,227.576,-1633371.45,-8.063797707,0.926014365,-0.699949553,0.137094244,0.066607035,28.9152076,38.7816526,25.69535889,22.26861132,-2.321311255,-1.940492244,-4.053863392,28,10,900/900/900/900/900/900/900/900/900/900,900,0,5850.636109277994/5850.636109277994/5850.636109277994/5850.636109277994/5850.636109277994/5850.636109277994/5850.636109277994/5850.636109277994/5850.636109277994/5850.636109277994,5850.636109,5850.636109,1,CORE26_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.977829159,14.36233995,7.46e-13,3460.338831,3458.281102,7.78e-10,7.77e-10,1292632026.0,1293412869.0,7.13e-05,2.38e-05,0,1.024654085,0.095207937,3,1.60063419271309,0.7163523613378562,2.5866839038822853,GAFF2_mod
b36eda6e-0f14-4b36-8cc1-ae77277804fc,CORE9_SC0_LADDER,CH3,,[1*]C1C([2*])C([3*])N(C)C1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([2*])C([3*])N(C)C1[4*],CORE9_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,81.118,97.544,-661690.6685,-8.526204307,2.911280243,-0.17941037,-0.481076813,0.146916801,10.04932465,9.962073849,9.452898614,10.7330015,-0.282614779,0.138754742,0.638255467,62,10,810/810/810/810/810/810/810/810/810/810,810,0,5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971/5047.440109277971,5047.440109,5047.440109,1,CORE9_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,0.99121746,17.86397419,2.5e-13,3346.487408,3245.796299,4.6e-10,4.46e-10,2177815320.0,2245187154.0,0.00039044,0.000130147,0,1.128155473,0.071880691,0,1.5317724141598585,0.5340482443430064,2.474482201781121,GAFF2_mod
8d6c8b8f-b38f-4c7f-9e97-7499c1759035,CORE37_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])cc2cc([3*])c([2*])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,[1*]Cc1c(C[4*])cc2cc([3*])c([2*])cn12,CORE37_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,141.173,146.12,-1162248.499,-7.163346215,1.459238442,0.046860941,1.181162552,-0.005113087,19.14136204,26.35277778,19.74196012,11.32934821,-1.295037886,0.435194879,-0.227099554,47,10,850/850/850/850/850/850/850/850/850/850,850,0,6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021/6653.255109278021,6653.255109,6653.255109,1,CORE37_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.175724902,14.82524302,7.37e-13,3042.943902,3042.405857,2.92e-10,2.92e-10,3429094643.0,3429709741.0,6.17e-06,2.06e-06,0,1.043588775,0.089463278,1,1.737185319807778,1.1821028151972348,3.061401610355652,GAFF2_mod
a1faab0e-bc78-4965-9fd3-f6cc60e93d7f,CORE47_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])[nH]c2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])[nH]c2cc([3*])c([2*])n12,CORE47_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.312,232.104,-1723882.022,-6.934400165,2.476691787,2.070066934,-1.94347593,-1.213647392,26.97491826,29.69844153,29.13095549,22.09535777,-2.596761944,-0.936933788,2.499552163,27,10,922/922/922/922/922/922/922/922/922/922,922,0,5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978,5804.548109,5804.548109,1,CORE47_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.058232114,15.45445285,3.04e-13,3597.7027,3565.012453,2.62e-10,2.59e-10,3824220160.0,3859556498.0,0.000167718,5.59e-05,0,1.278599721,0.055764953,4,1.5868349052861033,3.08791447320646,2.7966447376343564,GAFF2_mod
509adc3b-f7de-4640-a2f2-3f81a7abe2e6,CORE100_SC3_LADDER,CH3,,[1*]CCCc1cc2cc3c([2*])c([3*])nc3cc2oc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2cc3c([2*])c([3*])nc3cc2oc1CCC[4*],CORE100_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.313,249.888,-2073151.059,-7.269890272,-0.754364975,-7.55662573,-1.064699125,2.982662021,35.91763578,55.2725249,26.14580351,26.33457893,-0.897118664,-4.309153175,-5.189606079,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009/6749.575109278009,6749.575109,6749.575109,1,CORE100_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.081116579,18.96849269,3.4e-13,2938.827996,2904.546822,3.77e-10,3.72e-10,2655319740.0,2686645027.0,0.000215476,7.18e-05,0,1.118470828,0.076081961,3,1.7150721473986599,8.193439410991553,3.0599432987826503,GAFF2_mod
25920ac8-3cce-4933-a6b4-fcea8a1097b5,CORE89_SC3_LADDER,CH3,,[1*]CCCc1nc2nc3cc([2*])c([3*])cc3cc2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1nc2nc3cc([2*])c([3*])cc3cc2nc1CCC[4*],CORE89_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,261.328,259.24,-2163377.176,-8.485346168,-0.589643674,-1.160651678,1.037469346,-1.406116324,36.08678316,54.65722518,28.20076196,25.40236233,4.605256772,-1.405338547,-5.48656808,26,10,914/914/914/914/914/914/914/914/914/914,914,0,6812.652109278006/6812.652109278006/6812.652109278006/6812.652109278006/6812.652109278006/6812.652109278006/6812.652109278006/6812.652109278006/6812.652109278006/6812.652109278006,6812.652109,6812.652109,1,CORE89_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.049561128,20.4178077,5.85e-13,2954.54697,2946.996995,3.44e-10,3.43e-10,2906686009.0,2914117514.0,9.46e-05,3.15e-05,0,1.091140811,0.089889417,3,1.6519377437379141,2.0977650197658355,2.8200391201859105,GAFF2_mod
f2688a7d-4e30-4c90-ae69-85997b7f54e0,CORE144_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2c1Cc1nc([2*])c([3*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1c(C[4*])oc2c1Cc1nc([2*])c([3*])cc1C2,CORE144_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.221,187.984,-1663358.236,-8.00648543,1.319764946,-0.198966819,-1.017979879,0.726762356,23.06402076,30.79761666,20.88847738,17.50596823,-0.368494792,-1.713113879,-4.621731486,37,10,892/892/892/892/892/892/892/892/892/892,892,0,7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027/7241.301109278027,7241.301109,7241.301109,1,CORE144_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131237572,15.59071072,1.88e-12,2854.212089,2832.285129,4.73e-10,4.69e-10,2200317221.0,2215791061.0,0.000194755,6.49e-05,0,1.066547862,0.033719604,1,1.5892758437014907,1.266512673134582,2.5923455693730846,GAFF2_mod
ed53ed69-4942-4dd7-b9c1-d724a27e7b26,CORE165_SC1_LADDER,CH3,,[1*]Cc1cc2c(nc1C[4*])oc1nc([3*])c([2*])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,[1*]Cc1cc2c(nc1C[4*])oc1nc([3*])c([2*])n12,CORE165_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.17,163.64,-1644339.488,-8.746565126,0.81718125,-2.769214412,-5.238240932,1.312052356,20.91959816,30.89048443,19.58252752,12.28578252,1.672826002,-0.662992159,-1.915945308,45,10,859/859/859/859/859/859/859/859/859/859,859,0,8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025,8260.774109,8260.774109,1,CORE165_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.304441769,14.54625172,1.49e-12,2629.498565,2625.074511,3.65e-10,3.65e-10,2739670166.0,2744242945.0,-8.27e-05,-2.76e-05,0,1.237218285,0.056553848,1,1.6751700463323376,6.068706444226305,3.043412969129086,GAFF2_mod
398247b1-6001-4726-b947-b3c5d2f7cf83,CORE139_SC0_LADDER,CH3,,[1*]c1cc2c(nc1[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1cc2c(nc1[4*])Cc1cc([3*])c([2*])cc1C2,CORE139_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,177.206,172.8,-1462636.076,-8.98891134,1.316587453,-0.048756062,1.834391871,-0.736212025,22.50147324,29.86443452,22.75773718,14.88224803,-0.208078374,-0.327793837,-1.906140835,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7283.570109278046/7283.570109278046/7283.570109278046/7283.570109278046/7283.570109278046/7283.570109278046/7283.570109278046/7283.570109278046/7283.570109278046/7283.570109278046,7283.570109,7283.570109,1,CORE139_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.144789998,24.52545487,1.21e-12,2828.793619,2818.822383,2.88e-10,2.87e-10,3468406959.0,3480752215.0,0.000103641,3.45e-05,0,1.133001342,0.076293908,0,1.6543908441325668,1.9772149189522188,2.870010407149667,GAFF2_mod
dd16d6fe-aa63-48e7-9755-9cfae3f72868,CORE48_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2[nH]c([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2[nH]c([3*])c([2*])c12,CORE48_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.15,131.088,-1104241.257,-7.142877392,2.627996296,-0.722298425,-2.987624511,0.341327267,15.99668332,20.44038588,17.19329456,10.35636951,-1.453047094,-0.033766299,-0.098535698,52,10,836/836/836/836/836/836/836/836/836/836,836,0,6785.9241092780085/6785.9241092780085/6785.9241092780085/6785.9241092780085/6785.9241092780085/6785.9241092780085/6785.9241092780085/6785.9241092780085/6785.9241092780085/6785.9241092780085,6785.924109,6785.924109,1,CORE48_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.330697462,12.38784707,3e-13,2921.786211,2918.071169,2.11e-10,2.11e-10,4746494938.0,4752601444.0,5.59e-05,1.86e-05,0,1.457573423,0.089139858,1,1.7626823416021784,3.0925910716878104,3.5646224603961385,GAFF2_mod
ca669eab-afce-42c4-a4d8-7bb976c3f503,CORE95_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2cc3nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2cc3nc([3*])c([2*])cc3cc12,CORE95_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.313,249.536,-2073305.036,-7.901925444,0.377923293,-1.799464502,1.831127776,1.889008309,32.60713892,46.47788355,27.09257624,24.25095697,0.537431956,0.436183896,4.720181789,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801,6749.575109,6749.575109,1,CORE95_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.080562711,17.54157049,2.71e-13,2921.466515,2877.414801,3.85e-10,3.79e-10,2618226371.0,2658810977.0,0.000245647,8.19e-05,0,1.102916797,0.055167685,3,1.631560946180614,3.18738981260025,2.7649079181017804,GAFF2_mod
022ae435-754d-432a-b56f-4a4d3983c468,CORE145_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1c(CC[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,CORE145_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.275,222.376,-1869903.696,-8.012799649,1.312707819,-0.990869354,-2.266073327,0.74915184,26.76566905,34.47711869,27.4282379,18.39165056,-2.053532046,-0.547879403,-2.646850409,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801,6716.374109,6716.374109,1,CORE145_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.081517306,17.38432075,6.23e-13,2970.990345,2945.929647,3.54e-10,3.51e-10,2828131543.0,2852229015.0,0.000177978,5.93e-05,0,1.080989961,0.028807898,2,1.5677907153395272,2.5842095269951724,2.5389576881048264,GAFF2_mod
20fcb793-d570-4643-a8ea-cafb3135e4a8,CORE98_SC2_LADDER,CH3,,[1*]CCc1cc2cc3c([2*])c([3*])nc3cc2[nH]c1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2cc3c([2*])c([3*])nc3cc2[nH]c1CC[4*],CORE98_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.275,219.088,-1814485.871,-6.793867175,-0.342540604,-9.585824853,1.38944936,0.49368223,33.00504793,52.79532267,26.25585384,19.96396727,-3.67663512,-0.445669524,4.494580058,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015/6846.649109278015,6846.649109,6846.649109,1,CORE98_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.128281861,14.74628485,5.71e-13,2874.54445,2861.516829,5.63e-10,5.6e-10,1780166155.0,1788386226.0,0.00016144,5.38e-05,0,1.212911564,0.035203924,2,1.7973921921380935,9.698573595153809,3.4435302563589816,GAFF2_mod
bbd3aea6-4e41-4627-8a3a-7a2a3d10d091,CORE165_SC7_LADDER,CH3,,[1*]CCCCCCCc1cc2c(nc1CCCCCCC[4*])oc1nc([3*])c([2*])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,[1*]CCCCCCCc1cc2c(nc1CCCCCCC[4*])oc1nc([3*])c([2*])n12,CORE165_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,351.494,364.896,-2883618.099,-8.680566892,0.809494738,-3.355238601,-3.401881329,4.033188404,43.29387525,36.90062738,59.39082842,33.59016996,0.006907537,-4.059879393,-1.516820529,17,10,939/939/939/939/939/939/939/939/939/939,939,0,5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971/5993.522109277971,5993.522109,5993.522109,1,CORE165_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.093344074,16.89555917,5.6e-13,3631.966276,3524.392698,2.39e-10,2.32e-10,4186403159.0,4314149395.0,0.000306208,0.000102069,0,1.214027208,0.084460092,7,1.5948165336193458,6.252761897625665,2.7574669839056263,GAFF2_mod
0e019f22-2aed-4d31-9829-30d3435e94fb,CORE116_SC1_LADDER,CH3,,[1*]Cc1cc2[nH]c3c([2*])c([3*])cn3c2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2[nH]c3c([2*])c([3*])cn3c2cc1C[4*],CORE116_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,175.216,-1507883.035,-7.192599638,1.713825724,-2.105569589,-0.812556649,0.354415811,23.63661701,34.4193626,23.03866348,13.45182495,-1.36676861,1.529435909,-0.163225306,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027,7226.524109,7226.524109,1,CORE116_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.187158077,27.76391367,4.92e-14,2735.180399,2712.91029,2.74e-10,2.72e-10,3659651955.0,3689531430.0,0.000155098,5.17e-05,0,1.271475086,0.042009213,1,1.7148138307019165,2.2845748333207485,3.212061559966581,GAFF2_mod
93841f23-95cd-491b-babd-5efc43151972,CORE13_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2cc([3*])c([2*])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,[1*]Cc1c(C[4*])oc2cc([3*])c([2*])nc12,CORE13_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.145,138.368,-1256591.976,-8.473646251,1.091081623,-0.471237885,1.501755447,-0.326426312,17.07193122,22.40322889,18.20281052,10.60975424,-2.06891208,1.0986746,-1.682096245,52,10,836/836/836/836/836/836/836/836/836/836,836,0,7461.664109278032/7461.664109278032/7461.664109278032/7461.664109278032/7461.664109278032/7461.664109278032/7461.664109278032/7461.664109278032/7461.664109278032/7461.664109278032,7461.664109,7461.664109,1,CORE13_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.156066638,14.16838326,2.86e-12,2725.723461,2685.657362,7.95e-10,7.83e-10,1263160032.0,1281813774.0,-0.000350012,-0.000116671,0,1.079113728,0.04947384,1,1.6123932197646804,1.6074478853198833,2.6789256231431127,GAFF2_mod
999c474a-20a7-47c1-8774-b0e19cac92a9,CORE98_SC4_LADDER,CH3,,[1*]CCCCc1cc2cc3c([2*])c([3*])nc3cc2[nH]c1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2cc3c([2*])c([3*])nc3cc2[nH]c1CCCC[4*],CORE98_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,276.383,286.52,-2227579.407,-6.745560715,-0.287108357,-10.22325469,-0.36507548,-0.752784139,40.86356701,64.64526988,33.85748152,24.08794963,0.464935092,1.997922298,3.256941924,23,10,947/947/947/947/947/947/947/947/947/947,947,0,6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997/6374.933109277997,6374.933109,6374.933109,1,CORE98_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.065912837,18.66555682,4.89e-13,3299.30845,3275.194961,2.45e-10,2.43e-10,4094978535.0,4125622567.0,0.000140386,4.68e-05,0,1.19323615,0.053358706,4,1.726158724923237,10.2574314778425,3.172860093628616,GAFF2_mod
32d10dfe-c393-4e9f-a71f-b5f2fe178f88,CORE129_SC5_LADDER,CH3,,[1*]CCCCCc1cc2c(nc1CCCCC[4*])oc1nc([3*])c([2*])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,[1*]CCCCCc1cc2c(nc1CCCCC[4*])oc1nc([3*])c([2*])n12,CORE129_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,295.386,297.528,-2470523.822,-8.699355864,0.761504616,1.742006227,-4.383638636,3.489049889,35.33544577,37.90001763,37.66325504,30.44306463,5.747767309,-2.888260777,-6.064516065,22,10,950/950/950/950/950/950/950/950/950/950,950,0,6516.616109277983/6516.616109277983/6516.616109277983/6516.616109277983/6516.616109277983/6516.616109277983/6516.616109277983/6516.616109277983/6516.616109277983/6516.616109277983,6516.616109,6516.616109,1,CORE129_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.116009322,14.93628353,5.1e-13,3668.055462,3293.306556,3.92e-10,3.51e-10,2558230940.0,2846855614.0,0.000735846,0.000245282,0,1.134587722,0.114058662,5,1.5884864381445811,5.867226134543446,2.6578768861692583,GAFF2_mod
99f46470-194c-478e-973d-d7aa9a236920,CORE13_SC6_LADDER,CH3,,[1*]CCCCCCc1c(CCCCCC[4*])oc2cc([3*])c([2*])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,[1*]CCCCCCc1c(CCCCCC[4*])oc2cc([3*])c([2*])nc12,CORE13_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,283.415,306.072,-2289328.875,-8.410400464,1.075850774,0.555348502,-0.54992248,1.402212009,35.11706111,29.77454783,37.40143785,38.17519766,1.475663504,5.452551056,5.616015671,20,10,924/924/924/924/924/924/924/924/924/924,924,0,5686.424109277976/5686.424109277976/5686.424109277976/5686.424109277976/5686.424109277976/5686.424109277976/5686.424109277976/5686.424109277976/5686.424109277976/5686.424109277976,5686.424109,5686.424109,1,CORE13_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.047320227,16.82514764,9.22e-13,3611.221997,3420.155562,3.33e-10,3.15e-10,3006680850.0,3174531353.0,0.000470596,0.000156865,0,1.064920269,0.070132187,6,1.5684328784084602,1.60531156193021,2.5249019630726477,GAFF2_mod
6e9ef16a-ce8f-480b-8813-b9ff5f1fa5d0,CORE21_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2[nH]c([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2[nH]c([3*])c([2*])c12,CORE21_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.242,195.384,-1569498.044,-7.550155966,2.595718948,-0.337446734,0.606291755,-0.935533217,22.20947553,20.37246761,25.79398916,20.46196981,2.376264352,2.197287325,-1.142529302,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989/6197.110109277989,6197.110109,6197.110109,1,CORE21_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.110703051,12.92353465,3.2e-13,3140.863154,3135.692164,2.59e-10,2.59e-10,3861942644.0,3868261805.0,6.94e-05,2.31e-05,0,1.374718838,0.047774133,3,1.5790037756317428,1.1647670971394306,2.867971761459299,GAFF2_mod
dc782fe6-194a-44e5-a370-4bd31d2df841,CORE105_SC1_LADDER,CH3,,[1*]Cc1cc2c(nc1C[4*])nc1cc([3*])c([2*])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,[1*]Cc1cc2c(nc1C[4*])nc1cc([3*])c([2*])cn12,CORE105_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.209,181.496,-1650174.397,-8.002888892,0.318719825,1.396505906,-4.985911037,-1.393985504,25.42429271,39.37815932,22.76938611,14.12533269,-0.638886421,1.415423342,2.794567352,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031,7746.484109,7746.484109,1,CORE105_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.237202758,17.91705981,2.04e-12,2744.847778,2726.199215,3.41e-10,3.38e-10,2937504984.0,2957490870.0,0.000160269,5.34e-05,0,1.252255502,0.066202078,1,1.758010112208769,5.362157513513887,3.342855056628289,GAFF2_mod
d25779e5-e0e3-4a6c-9cfa-423d00c1b965,CORE163_SC1_LADDER,CH3,,[1*]Cc1cc2oc3c([2*])c([3*])cn3c2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2oc3c([2*])c([3*])cn3c2cc1C[4*],CORE163_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,172.04,-1560031.06,-7.802480776,1.487610292,-2.424662011,-1.21444369,0.159953794,22.63230807,33.15612203,21.66115072,13.07965147,0.026084535,-1.863576727,0.446774371,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036,7447.078109,7447.078109,1,CORE163_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.183126147,29.03569339,1.05e-12,2879.278657,2750.258044,4.57e-10,4.36e-10,2190014015.0,2292732244.0,0.000481089,0.000160363,0,1.064124631,0.053686393,1,1.6682416914484728,2.7165133093696365,2.8471549720868614,GAFF2_mod
21632661-1307-4219-9f29-f0e38e3ccfd2,CORE94_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2cc3cc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2cc3cc([3*])c([2*])nc3cc12,CORE94_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.259,216.056,-1866755.458,-7.94621394,0.366667919,-1.277583799,-1.412044724,0.52228134,29.18335042,41.90568019,28.10516613,17.53920494,3.2687826,-2.634497625,-2.627539443,32,10,900/900/900/900/900/900/900/900/900/900,900,0,7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023,7098.412109,7098.412109,1,CORE94_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.104716902,15.71616433,1.13e-12,2854.057833,2830.256713,4.1e-10,4.07e-10,2471781120.0,2493195373.0,0.000185012,6.17e-05,0,1.076824573,0.054501431,2,1.6563546088150707,1.9745552573062382,2.820335163142926,GAFF2_mod
5b0bd4f6-d177-415a-a0d7-4cff3f85b569,CORE43_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])[nH]n2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])[nH]n2cc([3*])c([2*])c12,CORE43_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.312,232.552,-1723796.964,-7.111283524,2.105026003,-2.184342726,-1.994766198,0.562192913,27.10610528,28.55398646,30.02446918,22.73986019,2.230435585,-3.075816264,0.063512886,27,10,922/922/922/922/922/922/922/922/922/922,922,0,5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978/5804.548109277978,5804.548109,5804.548109,1,CORE43_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.061601503,13.27112381,2.73e-13,3439.843633,3437.311146,2.97e-10,2.97e-10,3369617387.0,3372282040.0,3.28e-05,1.09e-05,0,1.258276148,0.052453669,4,1.5926561461944908,3.011063964903421,2.794829748011087,GAFF2_mod
a8335155-89e9-4e86-bdfc-e665aad560e8,CORE21_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2[nH]c([3*])c([2*])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,[1*]Cc1c(C[4*])oc2[nH]c([3*])c([2*])c12,CORE21_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.134,128.272,-1156400.868,-7.518354908,2.886858526,-0.445996001,-0.818271716,0.141106613,15.12441506,19.79669764,15.50551542,10.07103212,-0.630140211,0.366715819,-1.093286444,55,10,829/829/829/829/829/829/829/829/829/829,829,0,7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022/7230.494109278022,7230.494109,7230.494109,1,CORE21_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.339398251,12.67655252,7.29e-13,2687.52415,2685.438598,3.18e-10,3.18e-10,3147273250.0,3149689569.0,-5.32e-05,-1.77e-05,0,1.375207373,0.063278832,1,1.7074794267670164,0.9425455481545221,3.2906933658326185,GAFF2_mod
07e6aa55-2d80-4cab-b5b2-57f9b2afa9de,CORE130_SC2_LADDER,CH3,,[1*]CCc1cc2c(nc1CC[4*])nc1oc([3*])c([2*])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,[1*]CCc1cc2c(nc1CC[4*])nc1oc([3*])c([2*])n12,CORE130_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.224,197.504,-1850857.317,-8.397239575,1.194352664,1.606430562,3.506831207,-4.816046023,24.76357058,35.05933839,19.1088844,20.12248895,1.292438117,1.917665783,-3.750600577,35,10,879/879/879/879/879/879/879/879/879/879,879,0,7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008,7410.964109,7410.964109,1,CORE130_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.212550675,13.59725674,1.57e-12,3021.700176,2841.081776,5.23e-10,4.92e-10,1915819248.0,2035282162.0,0.000607675,0.000202558,0,1.223422355,0.065956816,2,1.6362344611444348,6.170314705148419,2.9006855668366187,GAFF2_mod
b4192edf-568a-4316-98b8-c8385ae53f26,CORE30_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])cc2cc([3*])c([2*])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,[1*]Cc1c(C[4*])cc2cc([3*])c([2*])nn12,CORE30_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,142.161,141.984,-1204329.112,-7.541693023,0.855806885,0.560147172,-0.812443898,0.032795646,18.51391007,26.29826814,18.45845169,10.78501038,0.427318343,-0.337211203,-0.450773428,50,10,854/854/854/854/854/854/854/854/854/854,854,0,7126.174109278019/7126.174109278019/7126.174109278019/7126.174109278019/7126.174109278019/7126.174109278019/7126.174109278019/7126.174109278019/7126.174109278019/7126.174109278019,7126.174109,7126.174109,1,CORE30_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.164127599,13.6530095,4.88e-13,2647.061399,2638.265987,5.97e-10,5.95e-10,1714195400.0,1719979526.0,0.000142091,4.74e-05,0,1.069477137,0.094550808,1,1.6904997068543757,0.987373027833751,2.92726639587473,GAFF2_mod
382e6ffe-7fd6-4be4-b964-c4eecec551ef,CORE102_SC3_LADDER,CH3,,[1*]CCCc1cc2nc3c([2*])c([3*])[nH]c3nc2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2nc3c([2*])c([3*])[nH]c3nc2nc1CCC[4*],CORE102_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.305,244.744,-2105417.934,-8.469161386,-0.110000091,1.319973408,-0.219284445,0.319799692,32.95205227,49.34851086,25.77235887,23.73528709,-0.589602603,2.276140239,-4.643326914,28,10,928/928/928/928/928/928/928/928/928/928,928,0,7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001,7026.664109,7026.664109,1,CORE102_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.091036198,16.128673,7.36e-13,2985.070804,2973.313881,4.25e-10,4.23e-10,2373888965.0,2383511051.0,0.000132715,4.42e-05,0,1.172795782,0.092713463,3,1.644551531615491,1.3757497260219198,2.8773455221388575,GAFF2_mod
42a8b550-a688-4508-89cd-8b3ba92c6e25,CORE89_SC4_LADDER,CH3,,[1*]CCCCc1nc2nc3cc([2*])c([3*])cc3cc2nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1nc2nc3cc([2*])c([3*])cc3cc2nc1CCCC[4*],CORE89_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,289.382,292.168,-2369922.378,-8.475346948,-0.596222256,-1.273520589,-1.417939056,0.558768448,39.68593586,56.70538109,36.0687062,26.28372029,-8.665848701,-4.923096403,-2.175634522,23,10,947/947/947/947/947/947/947/947/947/947,947,0,6673.910109278001/6673.910109278001/6673.910109278001/6673.910109278001/6673.910109278001/6673.910109278001/6673.910109278001/6673.910109278001/6673.910109278001/6673.910109278001,6673.910109,6673.910109,1,CORE89_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.052768337,22.62199674,2.87e-13,3162.978555,3100.691003,3.11e-10,3.05e-10,3217305981.0,3281792368.0,0.000259351,8.65e-05,0,1.083184747,0.10409996,4,1.6487720733362654,1.9861087673179956,2.801634096813568,GAFF2_mod
eb97f7ed-5574-4c97-b240-7d4a748e59d2,CORE115_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2nc3oc([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2nc3oc([3*])c([2*])c3cc12,CORE115_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.236,201.248,-1808796.492,-7.842812217,1.020498905,-1.905068595,-1.329753676,0.612598359,25.98706995,37.08346893,24.33724745,16.54049347,-0.644246977,-2.430534789,-1.884194825,34,10,888/888/888/888/888/888/888/888/888/888,888,0,7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013/7166.148109278013,7166.148109,7166.148109,1,CORE115_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.211103974,14.27558484,2.49e-14,2840.771254,2818.003801,2.53e-10,2.51e-10,3952282171.0,3984195965.0,0.000152297,5.08e-05,0,1.198696411,0.053188144,2,1.679379436109218,2.4026668391477584,3.019011701426515,GAFF2_mod
10f615e6-3c34-45aa-8c9d-75ceabb29713,CORE88_SC1_LADDER,CH3,,[1*]Cc1cc2cc3cc([2*])c([3*])cc3cc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2cc3cc([2*])c([3*])cc3cc2nc1C[4*],CORE88_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,203.244,199.824,-1666024.571,-7.71542487,-0.007129405,1.034722446,1.571795065,-0.757148473,29.81723878,48.05662753,23.95696133,17.43812748,-0.286098013,2.536385847,-4.907398791,35,10,879/879/879/879/879/879/879/879/879/879,879,0,7131.664109278041/7131.664109278041/7131.664109278041/7131.664109278041/7131.664109278041/7131.664109278041/7131.664109278041/7131.664109278041/7131.664109278041/7131.664109278041,7131.664109,7131.664109,1,CORE88_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.050076302,46.31206622,6.7e-13,2822.828731,2805.255474,5.94e-10,5.9e-10,1683498642.0,1694044322.0,0.000190841,6.36e-05,0,1.07779282,0.079920399,1,1.7049409075620336,2.028414177819907,2.984616318278451,GAFF2_mod
2bc573e8-b837-49d8-a951-cb2816e9b353,CORE27_SC4_LADDER,CH3,,[1*]CCCCc1cc2cc([2*])c([3*])cc2nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2cc([2*])c([3*])cc2nc1CCCC[4*],CORE27_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.346,256.864,-1882057.086,-8.546645873,0.642079593,0.873350372,0.723588027,-1.613702702,31.96618107,24.56539514,44.14121421,27.19193388,2.841803606,-4.518588731,0.410957006,25,10,929/929/929/929/929/929/929/929/929/929,929,0,5951.774109277988/5951.774109277988/5951.774109277988/5951.774109277988/5951.774109277988/5951.774109277988/5951.774109277988/5951.774109277988/5951.774109277988/5951.774109277988,5951.774109,5951.774109,1,CORE27_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.004248988,22.91892671,1.33e-13,3333.170358,3311.395486,3.4e-10,3.38e-10,2942664175.0,2961992533.0,0.00015679,5.23e-05,0,1.060421973,0.07517894,4,1.5980079543241212,1.97239877193543,2.6140513950831625,GAFF2_mod
8f90ae44-b618-4210-a912-a0036b9d391d,CORE106_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])oc1nc([3*])c([2*])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,[1*]CCc1nc2c(cc1CC[4*])oc1nc([3*])c([2*])nc12,CORE106_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.235,207.552,-1951013.427,-8.872754406,-0.079066716,-1.832555953,-0.820251086,0.632329511,27.31643522,40.74729621,22.54683274,18.65517671,1.676382352,-1.337624437,-4.100306945,34,10,888/888/888/888/888/888/888/888/888/888,888,0,7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018/7608.114109278018,7608.114109,7608.114109,1,CORE106_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.123561293,17.28168622,-3.07e-14,2681.852034,2663.590757,3.72e-10,3.69e-10,2688233446.0,2706680564.0,0.000159013,5.3e-05,0,1.05637557,0.043645035,2,1.610242317170211,2.104973580699154,2.6492558900056897,GAFF2_mod
d43dcfa5-eb74-49f7-aa5d-2322fa182155,CORE170_SC7_LADDER,CH3,,[1*]CCCCCCCc1cc2c(cc1CCCCCCC[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCCc1cc2c(cc1CCCCCCC[4*])Cc1cc([3*])c([2*])cc1C2,CORE170_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,372.596,411.192,-2866343.206,-8.473047657,1.757862619,0.345229406,0.520041241,-0.036839253,49.4132879,45.33674608,62.10032513,40.80279248,6.997594782,4.258311019,-1.208140351,15,10,964/964/964/964/964/964/964/964/964/964,964,0,5607.064109277976/5607.064109277976/5607.064109277976/5607.064109277976/5607.064109277976/5607.064109277976/5607.064109277976/5607.064109277976/5607.064109277976/5607.064109277976,5607.064109,5607.064109,1,CORE170_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,1.008043261,22.39584835,1.03e-12,3673.120455,3544.017108,2.93e-10,2.83e-10,3408811835.0,3532829260.0,0.000356105,0.000118702,0,1.036214082,0.139295086,7,1.5894800307168782,0.6252866268116815,2.5626608500477284,GAFF2_mod
952659d7-4198-4b39-a5fc-810f668fca75,CORE115_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2nc3oc([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2nc3oc([3*])c([2*])c3cc12,CORE115_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.182,167.44,-1602251.573,-7.843344817,1.060897031,-1.985589703,1.436215478,-0.162955896,22.27518453,33.29554988,21.1374415,12.39256222,0.287870116,0.22305665,-0.86034,43,10,864/864/864/864/864/864/864/864/864/864,864,0,7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034/7851.950109278034,7851.950109,7851.950109,1,CORE115_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.257062022,12.56045213,4.79e-13,2604.442118,2578.449482,2.9e-10,2.87e-10,3451317982.0,3486113380.0,0.000177419,5.91e-05,0,1.340727134,0.077857461,1,1.702843271335211,2.4559796399700793,3.2404023407316034,GAFF2_mod
bef1fade-31fe-492f-a88d-b7e18fb1c3ab,CORE81_SC5_LADDER,CH3,,[1*]CCCCCC1C(CCCCC[4*])NN2CC([3*])C([2*])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,[1*]CCCCCC1C(CCCCC[4*])NN2CC([3*])C([2*])C12,CORE81_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,248.414,283.656,-1939884.397,-8.381752967,2.631563223,-0.937614115,-1.608890961,-0.265744316,29.69488966,29.71525175,34.39593329,24.97348395,-1.140060349,-0.028955249,-0.269847094,20,10,924/924/924/924/924/924/924/924/924/924,924,0,4986.404109277956/4986.404109277956/4986.404109277956/4986.404109277956/4986.404109277956/4986.404109277956/4986.404109277956/4986.404109277956/4986.404109277956/4986.404109277956,4986.404109,4986.404109,1,CORE81_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.005987914,16.84525053,7.86e-13,3881.632921,3797.28159,2.51e-10,2.46e-10,3981450067.0,4069858811.0,0.000265786,8.86e-05,0,1.055251646,0.044094663,5,1.5186496901368218,1.8810290785952897,2.3615485273526646,GAFF2_mod
4c8de97d-9dcc-4b71-9cd3-2aa2c84156d5,CORE138_SC1_LADDER,CH3,,[1*]CC1=C(C[4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])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,[1*]CC1=C(C[4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])N3)O1,CORE138_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,214.224,198.616,-1906046.855,-6.63068718,2.529858208,-0.208294578,0.567292413,1.287989354,23.21797512,27.19302251,25.20047749,17.26042536,-0.417503515,-0.939999528,-4.425023387,34,10,888/888/888/888/888/888/888/888/888/888,888,0,7301.740109278005/7301.740109278005/7301.740109278005/7301.740109278005/7301.740109278005/7301.740109278005/7301.740109278005/7301.740109278005/7301.740109278005/7301.740109278005,7301.740109,7301.740109,1,CORE138_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.263544302,33.83557764,-1.75e-14,2752.537395,2734.878971,2.25e-10,2.23e-10,4448160822.0,4476872752.0,0.000129272,4.31e-05,0,1.454427627,0.206044232,1,1.6072669677241362,1.4227170797768958,3.0377347325371398,GAFF2_mod
acac106a-331d-410b-bb53-ac02a359cec2,CORE95_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2cc3nc([3*])c([2*])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,[1*]Cc1c(C[4*])oc2cc3nc([3*])c([2*])cc3cc12,CORE95_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.205,182.096,-1660210.203,-7.939302004,0.398507978,1.903638081,2.736203468,-0.266658033,25.34175127,38.76131817,23.90900512,13.35493052,-1.333532199,-0.290934306,-0.92663194,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045,7746.324109,7746.324109,1,CORE95_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.174648458,17.93690755,2.42e-13,2592.67434,2573.924367,4.11e-10,4.08e-10,2433641263.0,2451346732.0,0.000173819,5.79e-05,0,1.100561716,0.050017257,1,1.7050580759253537,3.34391295764289,3.0077847582782695,GAFF2_mod
fde986f7-8aad-4d4f-ae86-d70a2a421542,CORE107_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2nc3[nH]c([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2nc3[nH]c([3*])c([2*])c3cc12,CORE107_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.198,170.608,-1550105.901,-7.389795124,1.30793921,-0.500790191,0.506888154,-0.817225195,23.33086765,34.51677252,15.48269663,19.99313381,-0.919747521,2.013510231,-4.393572642,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022,7447.242109,7447.242109,1,CORE107_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.282423605,12.6990103,2.44e-14,2626.440138,2604.907719,1.96e-10,1.94e-10,5106679841.0,5148913891.0,0.000134192,4.47e-05,0,1.510792209,0.114629785,1,1.7724760311061465,1.0842432547219891,3.6524634898457977,GAFF2_mod
2e23c7b0-a42c-4329-8374-23cc6299a6f0,CORE111_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])[nH]c1cc([3*])c([2*])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,[1*]CCc1cc2c(cc1CC[4*])[nH]c1cc([3*])c([2*])cc12,CORE111_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,219.287,223.264,-1772486.891,-7.728260247,1.123524371,-0.462527326,-1.53448672,0.016927469,30.40641215,44.43041745,28.79766424,17.99115475,0.48133065,-0.993264175,0.79684255,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016,6596.734109,6596.734109,1,CORE111_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.059735795,16.27942542,7.33e-13,2947.094259,2939.594998,4.5e-10,4.49e-10,2224446106.0,2230153560.0,0.000108146,3.6e-05,0,1.2298866,0.036086171,2,1.6634263233024849,1.602768717051782,2.9968737330556228,GAFF2_mod
08029781-dbc6-47d4-843d-5e81ebad5b07,CORE36_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])nc2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])nc2cc([3*])c([2*])nn12,CORE36_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.257,205.208,-1659592.957,-8.120729913,0.492191734,-1.555733883,0.818216444,-0.481601578,24.63700229,27.25433654,27.51260932,19.14406102,-4.23238558,1.171058705,3.27170241,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988,6394.348109,6394.348109,1,CORE36_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.077906522,14.96393556,2.26e-13,3057.371726,3014.919038,3.29e-10,3.25e-10,3037503888.0,3080220295.0,0.000223886,7.46e-05,0,1.053852269,0.049134699,3,1.5872676822494927,1.822560326540209,2.5732709641136764,GAFF2_mod
f7541046-3910-4a91-847a-da72b2dc18de,CORE47_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])[nH]c2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])[nH]c2cc([3*])c([2*])n12,CORE47_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.258,199.0,-1517336.374,-6.943556082,2.4782004,-2.186022823,-1.898276091,-1.092509004,23.34219086,26.47850623,25.64284888,17.90521746,2.238892374,2.168615317,1.687368561,32,10,900/900/900/900/900/900/900/900/900/900,900,0,5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984,5978.380109,5978.380109,1,CORE47_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.090627638,13.31689536,6.32e-13,3220.938333,3214.298329,4.32e-10,4.31e-10,2329358272.0,2333920127.0,-9.23e-05,-3.08e-05,0,1.373680549,0.060002722,3,1.6058076750064008,3.0944666461540997,2.952298838109462,GAFF2_mod
73722503-8835-40ea-8822-78cbb1d85c35,CORE129_SC3_LADDER,CH3,,[1*]CCCc1cc2c(nc1CCC[4*])oc1nc([3*])c([2*])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,[1*]CCCc1cc2c(nc1CCC[4*])oc1nc([3*])c([2*])n12,CORE129_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.278,230.952,-2057431.287,-8.716979621,0.76181198,-1.921073003,5.26902069,2.037461117,28.33819395,37.88197624,27.79887881,19.33372682,-3.764471789,1.533305739,1.649197865,29,10,903/903/903/903/903/903/903/903/903/903,903,0,6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999,6957.186109,6957.186109,1,CORE129_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.156402566,15.39122868,1.13e-12,3110.101612,2882.6421,5.03e-10,4.66e-10,2001455119.0,2157743530.0,0.00066251,0.000220837,0,1.191628012,0.054105449,3,1.6073219909418668,5.966937934802941,2.775111994565327,GAFF2_mod
6165e3fb-4fc4-4254-a95f-f2a6b83f86ae,CORE15_SC2_LADDER,CH3,,[1*]CCc1[nH]c2nc([2*])c([3*])n2c1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1[nH]c2nc([2*])c([3*])n2c1CC[4*],CORE15_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,159.192,161.16,-1352962.876,-7.683834353,2.340760199,3.214170017,2.749464463,-0.765625148,18.72510202,22.98814669,19.78429523,13.40286412,0.55724099,-1.064637803,-0.164286115,41,10,865/865/865/865/865/865/865/865/865/865,865,0,6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799/6544.99610927799,6544.996109,6544.996109,1,CORE15_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.171022622,13.81959691,1.44e-13,2921.122273,2917.391906,2.9e-10,2.89e-10,3459384504.0,3463909053.0,6.29e-05,2.1e-05,0,1.220933947,0.021174319,2,1.6116562469249045,4.298444555735444,2.818369805252069,GAFF2_mod
f38363fe-cda9-4e95-a36f-295a308cfc18,CORE90_SC3_LADDER,CH3,,[1*]CCCc1nc2cc3cc([2*])c([3*])cc3cc2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1nc2cc3cc([2*])c([3*])cc3cc2nc1CCC[4*],CORE90_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,260.34,263.4,-2121245.397,-7.929611137,-0.289709148,-0.790287516,-0.038596395,0.027200234,36.83279648,56.54554792,30.7234521,23.22938942,0.001470285,0.499426034,4.058352816,25,10,904/904/904/904/904/904/904/904/904/904,904,0,6526.624109278006/6526.624109278006/6526.624109278006/6526.624109278006/6526.624109278006/6526.624109278006/6526.624109278006/6526.624109278006/6526.624109278006/6526.624109278006,6526.624109,6526.624109,1,CORE90_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.019230761,25.77273162,2.29e-13,3091.257124,3045.012016,4.62e-10,4.54e-10,2237544043.0,2268049517.0,0.000262801,8.76e-05,0,1.047385554,0.120136124,3,1.6477697764423835,0.7916968437363515,2.7625307901569824,GAFF2_mod
ad9367e7-886a-489a-94cc-331d8f687a5f,CORE64_SC1_LADDER,CH3,,[1*]CC1CC2CC([2*])C([3*])CC2CC1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1CC2CC([2*])C([3*])CC2CC1C[4*],CORE64_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,162.276,190.296,-1236134.98,-10.04254875,2.85651405,0.030445201,-0.00027394,-0.000173243,20.07207187,22.33816344,19.77737038,18.10068179,-0.021835841,-0.021222076,0.045997588,30,10,904/904/904/904/904/904/904/904/904/904,904,0,4886.404109277961/4886.404109277961/4886.404109277961/4886.404109277961/4886.404109277961/4886.404109277961/4886.404109277961/4886.404109277961/4886.404109277961/4886.404109277961,4886.404109,4886.404109,1,CORE64_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,0.94723938,25.87452921,1.56e-13,3795.703706,3771.948137,2.44e-10,2.43e-10,4092932067.0,4118714848.0,0.000135296,4.51e-05,0,1.009766265,0.055868973,1,1.502886226388457,0.030446926284783658,2.2684332744681366,GAFF2_mod
338749dd-80e3-49a0-99e4-733f4426bcb7,CORE87_SC1_LADDER,CH3,,[1*]Cc1oc2cc3[nH]c([2*])c([3*])[nH]c3cc2oc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1oc2cc3[nH]c([2*])c([3*])[nH]c3cc2oc1C[4*],CORE87_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,212.208,191.64,-1902957.018,-6.458078173,2.075529121,0.063712707,0.972228911,1.363430663,24.31660511,33.46159627,21.42778646,18.06043262,-0.973288971,-1.308042216,-4.970641824,37,10,892/892/892/892/892/892/892/892/892/892,892,0,7869.820109278019/7869.820109278019/7869.820109278019/7869.820109278019/7869.820109278019/7869.820109278019/7869.820109278019/7869.820109278019/7869.820109278019/7869.820109278019,7869.820109,7869.820109,1,CORE87_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.245792108,46.41139713,1.77e-12,2940.620637,2780.085564,5.99e-10,5.66e-10,1696709286.0,1788903368.0,0.000619795,0.000206598,0,1.316356558,0.121225542,1,1.6395888830705097,1.675777890182984,3.004608263488401,GAFF2_mod
10ab911a-5480-4cc6-a44e-e06345e68ee7,CORE144_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2c1Cc1nc([2*])c([3*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1c(CC[4*])oc2c1Cc1nc([2*])c([3*])cc1C2,CORE144_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,223.275,222.168,-1869903.568,-8.018716616,1.307409625,-0.105836173,-0.978576184,-0.87133221,26.7820752,34.9248054,23.88013662,21.54128358,0.328058189,0.991978158,4.939967604,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801/6716.37410927801,6716.374109,6716.374109,1,CORE144_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.086245848,15.17462255,4.6e-13,2973.503331,2949.692409,3.32e-10,3.29e-10,3016393788.0,3040840298.0,0.000168415,5.61e-05,0,1.055427576,0.02580892,2,1.5712415837489682,1.3145464858995182,2.5242276905019656,GAFF2_mod
8fc63753-cc1e-41c6-9efe-17c5d4e59b34,CORE162_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]CCc1cc2c(cc1CC[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE162_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,208.264,208.536,-1714429.482,-7.20215,2.043377142,1.710506375,2.68815184,0.892179644,27.38122923,38.8015427,24.3412383,19.00090671,1.603419987,-1.276031869,3.598723751,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008/6682.572109278008,6682.572109,6682.572109,1,CORE162_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.18869468,13.40899484,5.32e-13,2999.389156,2970.135368,2.78e-10,2.75e-10,3658023044.0,3692121323.0,0.000176801,5.89e-05,0,1.48209455,0.094059211,2,1.7182451728016293,3.3087727167303274,3.434461023856101,GAFF2_mod
aac4182d-155b-4604-897f-a1021dfd93a3,CORE36_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])nc2cc([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])nc2cc([3*])c([2*])nn12,CORE36_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,255.365,272.12,-2072688.379,-8.113031823,0.497626577,-0.564017902,-0.376471375,-1.613380725,31.88713631,26.08933473,38.12996404,31.44211016,0.875272344,4.440185334,4.038436232,23,10,924/924/924/924/924/924/924/924/924/924,924,0,5891.519109277978/5891.519109277978/5891.519109277978/5891.519109277978/5891.519109277978/5891.519109277978/5891.519109277978/5891.519109277978/5891.519109277978/5891.519109277978,5891.519109,5891.519109,1,CORE36_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.064568944,17.56047411,4.1e-13,3445.669364,3431.835353,2.52e-10,2.51e-10,3963087251.0,3979063671.0,0.000111205,3.71e-05,0,1.05612119,0.057395579,5,1.5853996287842345,1.7500983554567435,2.5696131729491887,GAFF2_mod
4a53c8e8-a3d6-49ad-9593-89c1e096b64a,CORE27_SC3_LADDER,CH3,,[1*]CCCc1cc2cc([2*])c([3*])cc2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2cc([2*])c([3*])cc2nc1CCC[4*],CORE27_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.292,223.456,-1675512.161,-8.572027751,0.609709239,-0.950364801,-1.154885388,-1.146326085,28.14964326,37.68558109,25.72088202,21.04246666,-2.239800892,-0.358017175,4.020124352,29,10,903/903/903/903/903/903/903/903/903/903,903,0,6087.592109277995/6087.592109277995/6087.592109277995/6087.592109277995/6087.592109277995/6087.592109277995/6087.592109277995/6087.592109277995/6087.592109277995/6087.592109277995,6087.592109,6087.592109,1,CORE27_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.993406237,14.29007004,4.16e-13,3225.136928,3211.374388,5.42e-10,5.4e-10,1845248232.0,1853175576.0,0.000156779,5.23e-05,0,1.060217185,0.043831364,3,1.5890838602935673,1.8844142345957557,2.5854047000455056,GAFF2_mod
d3a270ef-a625-4651-a80b-41526331afc8,CORE13_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2cc([3*])c([2*])nc12,CORE13_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.253,206.032,-1669685.549,-8.432343562,1.054806391,1.587093981,-0.193783261,-0.488044406,24.42151307,27.0113202,28.65044686,17.60277217,-3.704356949,-1.196936937,-1.795565482,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6394.220109277997/6394.220109277997/6394.220109277997/6394.220109277997/6394.220109277997/6394.220109277997/6394.220109277997/6394.220109277997/6394.220109277997/6394.220109277997,6394.220109,6394.220109,1,CORE13_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.067586837,13.95056048,1.73e-13,3114.709715,3070.179461,4.13e-10,4.07e-10,2423348041.0,2458515225.0,0.000255732,8.52e-05,0,1.070054689,0.060712635,3,1.5741988403376315,1.6717076894595284,2.548156677920344,GAFF2_mod
f3364484-963d-460c-8180-1e9367d6ce7a,CORE97_SC2_LADDER,CH3,,[1*]CCc1cc2cc3c([2*])c([3*])oc3nc2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2cc3c([2*])c([3*])oc3nc2cc1CC[4*],CORE97_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.259,215.72,-1866752.425,-8.134674038,0.282985473,0.011662998,1.895565508,-2.013017442,29.26846312,43.27768054,23.40585998,21.12184883,-4.938679042,-1.56897863,-4.343820813,32,10,900/900/900/900/900/900/900/900/900/900,900,0,7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023,7098.412109,7098.412109,1,CORE97_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.116313434,17.51249854,4.15e-13,2781.649039,2761.75422,3.19e-10,3.17e-10,3130105437.0,3152644225.0,0.000153261,5.11e-05,0,1.089375965,0.087166591,2,1.6675928069147552,2.7650576562592453,2.870241734673832,GAFF2_mod
cc66cb71-c62a-4322-8dd2-7f15b98baa6d,CORE107_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])[nH]c2nc3[nH]c([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])[nH]c2nc3[nH]c([3*])c([2*])c3cc12,CORE107_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,293.414,304.824,-2376292.556,-7.370134656,1.232784827,0.739059377,-0.198015068,0.582767694,37.85472605,35.62021082,47.65533506,30.28863227,-3.11159238,3.540442658,-0.513947389,21,10,949/949/949/949/949/949/949/949/949/949,949,0,6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983/6179.818109277983,6179.818109,6179.818109,1,CORE107_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.090006113,13.38318363,3.69e-13,3336.57929,3233.59063,2.98e-10,2.88e-10,3367765322.0,3474855615.0,0.000333158,0.000111053,0,1.228799436,0.031848851,5,1.6276591453996347,0.9617883941162684,2.878073729603069,GAFF2_mod
86117e9f-7ec1-44ae-8042-f359ec8eae35,CORE146_SC3_LADDER,CH3,,[1*]CCCc1cc2c(cc1CCC[4*])Cn1nc([3*])c([2*])c1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2c(cc1CCC[4*])Cn1nc([3*])c([2*])c1C2,CORE146_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.345,258.792,-2024260.352,-8.790990974,1.591033672,-2.772712282,0.773376109,-1.806027885,31.19455439,39.39746533,29.68125462,24.50494322,0.546802817,1.941990634,-3.690273088,25,10,929/929/929/929/929/929/929/929/929/929,929,0,6276.749109277995/6276.749109277995/6276.749109277995/6276.749109277995/6276.749109277995/6276.749109277995/6276.749109277995/6276.749109277995/6276.749109277995/6276.749109277995,6276.749109,6276.749109,1,CORE146_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.061631916,15.13089844,3.3e-13,3117.330779,3090.291468,3.06e-10,3.03e-10,3273864886.0,3302463902.0,0.00017093,5.7e-05,0,1.070099278,0.054883146,3,1.581917029926884,3.3982025728498297,2.5725607675726945,GAFF2_mod
a33d4a7d-b2cf-4efa-b5b1-e90e28502de9,CORE5_SC2_LADDER,CH3,,[1*]CCC1CC([2*])C([3*])CC1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1CC([2*])C([3*])CC1CC[4*],CORE5_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,136.238,167.784,-1032712.059,-10.29911538,3.063616863,-0.015292509,0.027389203,0.022919685,17.39505856,18.2035349,18.52673912,15.45490167,-0.472689608,-1.047578902,-0.59576472,34,10,888/888/888/888/888/888/888/888/888/888,888,0,4650.216109277957/4650.216109277957/4650.216109277957/4650.216109277957/4650.216109277957/4650.216109277957/4650.216109277957/4650.216109277957/4650.216109277957/4650.216109277957,4650.216109,4650.216109,1,CORE5_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,0.937793634,22.09236753,3.79e-13,3794.279154,3752.731228,4.02e-10,3.98e-10,2506251252.0,2534491889.0,0.000226751,7.56e-05,0,1.005570559,0.038376866,2,1.5160089945587647,0.038850241093068075,2.3038538305830762,GAFF2_mod
b0aa445f-05ba-4051-99b7-a1d55628c312,CORE119_SC5_LADDER,CH3,,[1*]CCCCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCCCC[4*],CORE119_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,293.41,306.144,-2386224.64,-7.520023998,1.858334927,-0.728557929,1.155625612,-0.136171412,37.52501984,34.6629577,52.11997294,25.79212888,-1.913325517,1.805673183,2.557492369,21,10,949/949/949/949/949/949/949/949/949/949,949,0,6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987,6179.734109,6179.734109,1,CORE119_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.096915343,13.72023152,3.42e-13,3228.604254,3186.769674,2.27e-10,2.24e-10,4403080760.0,4461055563.0,0.00018552,6.18e-05,0,1.219755796,0.066680278,5,1.6257661930520841,1.3728837767506823,2.8628715104710665,GAFF2_mod
d8e2c7c9-03f3-4cdc-84b7-134b3c9081eb,CORE6_SC1_LADDER,CH3,,[1*]CC1CC([2*])C([3*])NC1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1CC([2*])C([3*])NC1C[4*],CORE6_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,109.172,130.088,-868287.2325,-8.757762673,2.810176889,-0.034531377,-0.689565942,-0.627669553,13.37019186,14.42688529,13.42118301,12.26250729,-0.11303162,-0.219529514,-0.040273672,45,10,859/859/859/859/859/859/859/859/859/859,859,0,4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963/4930.864109277963,4930.864109,4930.864109,1,CORE6_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.079132901,30.89292771,2.82e-13,3604.706508,3541.153134,2.13e-10,2.09e-10,4711568781.0,4795174665.0,0.000220103,7.34e-05,0,1.999923846,0.108099586,1,1.5812405365101154,0.9330930672377131,3.500245480302798,GAFF2_mod
0863c009-967f-464c-b9d4-5ed5723ecf99,CORE137_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2cc3cc([2*])c([3*])cc3cc2cc1CCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1cc2cc3cc([2*])c([3*])cc3cc2cc1CCCCCC[4*],CORE137_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,342.526,372.208,-2656612.037,-7.384655995,0.173912988,0.123083701,-1.124521841,0.074944012,49.81666527,36.82146014,74.69625328,37.93228241,-4.776593249,-6.301236337,-0.669777068,17,10,956/956/956/956/956/956/956/956/956/956,956,0,5841.066109277986/5841.066109277986/5841.066109277986/5841.066109277986/5841.066109277986/5841.066109277986/5841.066109277986/5841.066109277986/5841.066109277986/5841.066109277986,5841.066109,5841.066109,1,CORE137_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.014034727,24.80465874,1.08e-12,3632.51809,3463.393326,3.89e-10,3.71e-10,2569944471.0,2695336972.0,0.000470916,0.000156972,0,1.02879097,0.085517314,6,1.6665139874294452,1.13371758973412,2.806059840297989,GAFF2_mod
5f036217-42a3-4c57-99c4-f532f7289271,CORE46_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])oc2cc([3*])c([2*])n12,CORE46_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.296,229.32,-1776034.768,-7.573725893,2.383460149,-0.556357915,2.633237516,-0.807987401,25.89733962,27.77127268,28.27804631,21.64269988,1.627910456,-0.454385298,-1.372025355,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983/6046.412109277983,6046.412109,6046.412109,1,CORE46_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.074255475,13.83159375,2.45e-13,3568.106624,3464.493733,2.93e-10,2.85e-10,3413590462.0,3515427964.0,0.000328798,0.000109599,0,1.055124224,0.049911232,4,1.5654980661681768,2.810038716001566,2.505908419176301,GAFF2_mod
76d7d238-493f-44f5-998c-02ebc474a002,CORE45_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])on2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])on2nc([3*])c([2*])c12,CORE45_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.176,158.264,-1404929.839,-8.247468109,1.909817433,-2.247727052,2.505048601,-2.057325974,18.19229146,22.59145075,17.35576994,14.62965367,0.695992646,1.652939492,-2.481353071,43,10,864/864/864/864/864/864/864/864/864/864,864,0,6905.692109277998/6905.692109277998/6905.692109277998/6905.692109277998/6905.692109277998/6905.692109277998/6905.692109277998/6905.692109277998/6905.692109277998/6905.692109277998,6905.692109,6905.692109,1,CORE45_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.199498857,12.44229485,3.96e-13,2758.335547,2743.958413,3.39e-10,3.37e-10,2955855155.0,2971536666.0,0.000136721,4.56e-05,0,1.09479008,0.040034583,2,1.6033725434400212,3.944633767152499,2.6655935930573227,GAFF2_mod
f6f899ca-29b5-4d34-9676-31a68c206ed0,CORE153_SC5_LADDER,CH3,,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]c1cc([3*])c([2*])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,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]c1cc([3*])c([2*])cc12,CORE153_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,303.449,323.848,-2392127.121,-7.725263288,1.118274877,1.258164296,-0.969096378,-0.006413599,41.31160104,49.48505634,42.11089706,32.33884971,6.515330153,8.890750053,4.995110233,19,10,964/964/964/964/964/964/964/964/964/964,964,0,6087.104109277988/6087.104109277988/6087.104109277988/6087.104109277988/6087.104109277988/6087.104109277988/6087.104109277988/6087.104109277988/6087.104109277988/6087.104109277988,6087.104109,6087.104109,1,CORE153_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.045470265,18.78070817,4.92e-13,3452.54173,3411.28981,2.47e-10,2.44e-10,4045380126.0,4094290185.0,0.000188433,6.28e-05,0,1.146039359,0.103433859,5,1.6372071188374286,1.5881329666731394,2.826486508971954,GAFF2_mod
c56ac31d-65e7-4a3f-9d64-85b3158bc3bd,CORE80_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])OC2OC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C(CC[4*])OC2OC([3*])C([2*])C21,CORE80_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.22,176.056,-1424624.348,-9.295088762,2.762487851,-1.326404498,2.928757391,-0.251906644,18.01642507,20.35500299,18.42134335,15.27292886,0.328031749,0.438687163,-0.164045683,34,10,888/888/888/888/888/888/888/888/888/888,888,0,5669.604109277971/5669.604109277971/5669.604109277971/5669.604109277971/5669.604109277971/5669.604109277971/5669.604109277971/5669.604109277971/5669.604109277971/5669.604109277971,5669.604109,5669.604109,1,CORE80_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.030386929,18.29958132,9.09e-13,3693.273758,3683.388384,4.09e-10,4.08e-10,2444246288.0,2450795335.0,-0.000116231,-3.87e-05,0,1.08583426,0.045189193,2,1.475355059229945,3.224969101393547,2.262506810795394,GAFF2_mod
d38ee930-d2a0-47c5-8d06-d2f55a0cd190,CORE103_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])cn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2c(cc1CC[4*])cn1cc([3*])c([2*])cc21,CORE103_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,219.287,223.264,-1772386.189,-6.775104463,1.089494684,1.387468714,0.007619666,-0.270315348,31.86111714,47.83028331,20.68159383,27.07147427,-2.91320674,0.637860538,-4.65450681,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016/6596.734109278016,6596.734109,6596.734109,1,CORE103_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.064604948,16.19228741,4.75e-13,2956.462268,2955.028332,3.1e-10,3.1e-10,3230848453.0,3232472860.0,3.27e-05,1.09e-05,0,1.12729913,0.050475523,2,1.7086734314344396,1.4135762727929209,3.0468640252899424,GAFF2_mod
372908f5-9aea-4610-93ed-1d2daee47e6c,CORE75_SC4_LADDER,CH3,,[1*]CCCCC1C(CCCC[4*])CC2CC([3*])C([2*])CN21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCC1C(CCCC[4*])CC2CC([3*])C([2*])CN21,CORE75_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,233.399,270.552,-1794556.037,-7.992227493,2.834019225,0.44948528,-0.719649212,-0.402528212,28.84406275,32.54897855,30.11314928,23.87006041,-0.218386847,-0.381583402,0.247352122,21,10,928/928/928/928/928/928/928/928/928/928,928,0,4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954/4919.503109277954,4919.503109,4919.503109,1,CORE75_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,0.983706306,18.2411481,1.08e-12,3964.787016,3805.596932,2.77e-10,2.66e-10,3610108534.0,3760830697.0,0.000380222,0.000126741,0,1.040757241,0.132944684,4,1.5254195238761998,0.9391277691160114,2.3676619648226924,GAFF2_mod
f6683eba-54c1-479d-bbd3-47f3561ef0db,CORE123_SC3_LADDER,CH3,,[1*]CCCc1[nH]c2c(cc1CCC[4*])oc1cc([3*])c([2*])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,[1*]CCCc1[nH]c2c(cc1CCC[4*])oc1cc([3*])c([2*])c12,CORE123_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,239.12,-1973028.51,-6.973721747,0.493409462,-5.487413866,2.657098464,2.774966612,33.27795623,41.09989224,31.5213522,27.21262423,-13.2264163,-3.667934773,-1.446364799,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004,6662.580109,6662.580109,1,CORE123_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.096665298,14.64886402,3.29e-13,3036.655731,3021.000946,3.08e-10,3.07e-10,3249827779.0,3266740709.0,0.000132394,4.41e-05,0,1.279105496,0.019000558,3,1.7033822239472747,6.698680682184738,3.180616496859563,GAFF2_mod
b1147f11-9bc0-41a0-b256-0a3cd5ad85cb,CORE158_SC5_LADDER,CH3,,[1*]CCCCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CCCCC[4*],CORE158_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,293.41,305.648,-2386223.641,-7.520934699,1.862135677,0.22406108,1.337087223,0.270706944,37.69641857,34.35018024,52.37253752,26.36653794,-4.215884208,4.009817867,-0.711028778,21,10,949/949/949/949/949/949/949/949/949/949,949,0,6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987/6179.734109277987,6179.734109,6179.734109,1,CORE158_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.102545479,13.69825559,5.38e-13,3533.439855,3422.820911,2.38e-10,2.31e-10,4194439541.0,4329991998.0,0.000311,0.000103667,0,1.186300491,0.03497909,5,1.6333940512925909,1.3824933486315358,2.854276617798023,GAFF2_mod
7f31ac62-6bb6-4c15-b23a-ba48f42da68c,CORE99_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nc2nc3nc([3*])c([2*])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,[1*]Cc1c(C[4*])nc2nc3nc([3*])c([2*])cc3cn12,CORE99_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.197,177.408,-1692268.152,-7.920163972,-0.525215957,0.087670947,-6.920089025,2.096126107,25.68833389,41.19104597,22.22967616,13.64427953,-1.587544037,-0.018577515,-2.836206059,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025,7980.201109,7980.201109,1,CORE99_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.233580891,25.78488025,2.49e-12,2949.600913,2925.070204,6.63e-10,6.58e-10,1511062700.0,1523723676.0,-0.000258673,-8.62e-05,0,1.47297563,0.036459218,1,1.7603350144115069,7.231117684377728,3.57175499296316,GAFF2_mod
189018c6-c451-43a2-953c-8afad9fdd0c9,CORE158_SC2_LADDER,CH3,,[1*]CCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2oc3[nH]c([2*])c([3*])c3c2cc1CC[4*],CORE158_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.248,205.448,-1766584.834,-7.54336279,1.827858903,1.156236395,-0.845604091,0.166498193,26.38557606,37.32136857,24.84424305,16.99111656,-1.504855993,1.939988118,-1.471401484,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017/6923.308109278017,6923.308109,6923.308109,1,CORE158_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.170719856,13.44698842,2.18e-13,2823.002634,2803.424858,2.98e-10,2.96e-10,3362739435.0,3386248696.0,0.000150648,5.02e-05,0,1.262452965,0.048572501,2,1.667344274396449,1.4420993475176382,3.042489894362621,GAFF2_mod
51bd1832-57b5-47a4-88d4-bdfa90c99ad3,CORE34_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nn2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])nn2nc([3*])c([2*])cc12,CORE34_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,171.728,-1452982.072,-8.275755525,0.521855821,1.347023346,3.290872584,-1.211853618,20.99398876,28.37568269,19.99098693,14.61529665,-0.638992415,1.223006578,-2.347245283,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999/6866.244109277999,6866.244109,6866.244109,1,CORE34_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.106014219,15.84777246,1.03e-13,2836.615864,2818.222757,3.29e-10,3.27e-10,3037720878.0,3057543089.0,0.000148793,4.96e-05,0,1.238765569,0.021486435,2,1.6000410466811519,3.7567144488570814,2.7988969200645157,GAFF2_mod
4fa54aaf-9c2d-4858-9831-a9944decb2ff,CORE135_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])cn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1nc2c(cc1C[4*])cn1cc([3*])c([2*])cc21,CORE135_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.221,185.328,-1607985.441,-6.994225579,0.872597134,0.882862212,-1.295461498,-1.326051845,27.16400057,42.12111595,19.09001363,20.28087214,-0.047840917,2.534931537,5.773859134,38,10,878/878/878/878/878/878/878/878/878/878,878,0,7322.522109278033/7322.522109278033/7322.522109278033/7322.522109278033/7322.522109278033/7322.522109278033/7322.522109278033/7322.522109278033/7322.522109278033/7322.522109278033,7322.522109,7322.522109,1,CORE135_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.201305399,15.35564415,4.87e-13,2715.775112,2714.161793,3.3e-10,3.3e-10,3033366400.0,3035192652.0,-1e-05,-3.33e-06,0,1.220181491,0.040088137,1,1.8019279055731092,2.0533094442401616,3.467125667883092,GAFF2_mod
57ac950d-922a-4f83-ba4e-a3dd2752baeb,CORE38_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])cc2nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])cc2nc([3*])c([2*])cn12,CORE38_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.269,209.352,-1617471.283,-7.521609586,0.925420869,-1.294735983,-1.719336507,2.238626023,25.42199354,26.57917566,28.70612968,20.9806753,-4.977042373,-3.627996357,-0.794704742,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799,6164.463109,6164.463109,1,CORE38_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.070471685,17.01894837,1.21e-13,3122.808129,3086.808202,2.83e-10,2.79e-10,3540714446.0,3581996904.0,0.000190599,6.35e-05,0,1.093087937,0.080262756,3,1.6089737547963356,3.105463855985243,2.6818844806234186,GAFF2_mod
60779a20-97bf-4bf6-9cc1-4db6443fdaea,CORE102_SC2_LADDER,CH3,,[1*]CCc1cc2nc3c([2*])c([3*])[nH]c3nc2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2nc3c([2*])c([3*])[nH]c3nc2nc1CC[4*],CORE102_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.251,210.688,-1898870.016,-8.478315419,-0.113657674,1.344173225,-0.324031946,-0.0726171,29.14340923,45.41828336,25.29604291,16.71590143,0.259292021,-1.095074984,-0.216750358,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801,7352.407109,7352.407109,1,CORE102_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.137641942,15.76793225,1.94e-12,3179.910826,3082.39206,4.81e-10,4.66e-10,2080929453.0,2146246702.0,-0.000421074,-0.000140358,0,1.174871114,0.067994741,2,1.6763218834206024,1.3845835489589848,2.984926170834796,GAFF2_mod
9af9d092-0dbb-4f64-94a3-ce6e3746555a,CORE145_SC6_LADDER,CH3,,[1*]CCCCCCc1c(CCCCCC[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1c(CCCCCC[4*])oc2c1Cc1cc([2*])c([3*])nc1C2,CORE145_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,335.491,356.256,-2696088.911,-7.995193542,1.315605837,-2.418810198,-1.129618175,0.524600743,40.90553402,45.16745402,47.77003644,29.7791116,-0.066310913,-0.642094688,0.155265225,17,10,922/922/922/922/922/922/922/922/922/922,922,0,5721.47110927798/5721.47110927798/5721.47110927798/5721.47110927798/5721.47110927798/5721.47110927798/5721.47110927798/5721.47110927798/5721.47110927798/5721.47110927798,5721.471109,5721.471109,1,CORE145_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.050943266,19.39591566,6.81e-13,3555.294793,3422.235314,2.7e-10,2.6e-10,3702651002.0,3846542589.0,0.000354604,0.000118201,0,1.063091306,0.06267584,6,1.5597631658917754,2.7206407213734196,2.495952439672734,GAFF2_mod
f8e2e052-bb30-4898-b872-397cec4ca244,CORE28_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])nc2nc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])nc2nc([3*])c([2*])nn12,CORE28_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,228.299,234.2,-1908251.003,-8.373595638,-0.076436709,-2.532543803,-1.125392083,-1.387979463,27.84604857,30.99704501,31.17121911,21.36988158,-6.068936733,0.713569482,2.663703175,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6410.496109277979/6410.496109277979/6410.496109277979/6410.496109277979/6410.496109277979/6410.496109277979/6410.496109277979/6410.496109277979/6410.496109277979/6410.496109277979,6410.496109,6410.496109,1,CORE28_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.089566226,16.76795663,1.98e-13,3194.321416,3168.492149,2.82e-10,2.8e-10,3542783608.0,3571447449.0,0.000159659,5.32e-05,0,1.107958973,0.044000418,4,1.5852099423272792,3.0994793827839136,2.6208495342532556,GAFF2_mod
35eee725-d9dc-413b-b335-c404cedc5ed6,CORE114_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2c(cc1CCCCCC[4*])cc1nc([3*])c([2*])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,[1*]CCCCCCc1cc2c(cc1CCCCCC[4*])cc1nc([3*])c([2*])cn12,CORE114_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,332.491,353.872,-2640727.178,-7.331696066,0.424288019,2.47044754,-0.609595897,-1.819155001,45.44137291,39.23884808,66.0555279,31.02974275,-0.142275216,-5.434415979,1.33619372,18,10,958/958/958/958/958/958/958/958/958/958,958,0,6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984,6002.962109,6002.962109,1,CORE114_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.058607563,18.22895067,7.35e-13,3744.803068,3430.067628,4.12e-10,3.78e-10,2428203556.0,2650763457.0,0.000675375,0.000225125,0,1.086892938,0.101182344,6,1.6504898610850904,3.1279455115450134,2.811009719544681,GAFF2_mod
234d187a-1248-4777-9fd0-f787e83fc368,CORE161_SC3_LADDER,CH3,,[1*]CCCc1ncc(Nc2cc([2*])c([3*])[nH]2)cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1ncc(Nc2cc([2*])c([3*])[nH]2)cc1CCC[4*],CORE161_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.322,248.456,-1966280.326,-8.059945205,1.621992075,1.802373257,0.166334972,1.653709487,29.72651102,37.20242221,27.52645967,24.4506512,2.054695148,0.483010317,2.30941172,26,10,914/914/914/914/914/914/914/914/914/914,914,0,6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987/6240.496109277987,6240.496109,6240.496109,1,CORE161_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.13068272,18.23155215,5.79e-13,3290.066989,3174.698076,2.29e-10,2.21e-10,4375791893.0,4534813586.0,0.000315083,0.000105028,0,1.306745557,0.031887625,3,1.6266366906279839,2.4517283185240637,2.9526924802971592,GAFF2_mod
7fb1573a-1b5c-4883-b064-216b8ba15864,CORE81_SC0_LADDER,CH3,,[1*]C1C([4*])NN2CC([3*])C([2*])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,[1*]C1C([4*])NN2CC([3*])C([2*])C12,CORE81_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,108.144,116.792,-907138.331,-8.716705396,2.617974697,0.761229187,-1.468280043,0.719094608,12.07265364,13.09078519,12.09934852,11.02782721,0.337236662,-0.575531637,-0.226664092,52,10,836/836/836/836/836/836/836/836/836/836,836,0,5641.612109277974/5641.612109277974/5641.612109277974/5641.612109277974/5641.612109277974/5641.612109277974/5641.612109277974/5641.612109277974/5641.612109277974/5641.612109277974,5641.612109,5641.612109,1,CORE81_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.105181306,17.92778374,3.75e-13,3164.637487,3137.486656,4.43e-10,4.39e-10,2260089152.0,2279628547.0,0.000210334,7.01e-05,0,1.085625918,0.037105154,0,1.5347813195351965,1.8034448189693624,2.441179616794199,GAFF2_mod
0647ae0a-5119-4aa9-a863-342681513f21,CORE108_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])cn1cc([3*])c([2*])nc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2c(cc1CC[4*])cn1cc([3*])c([2*])nc21,CORE108_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.275,219.688,-1814514.213,-6.973928819,0.677528041,1.841742336,-0.619422948,-1.955126063,31.17729797,47.42328003,19.32555492,26.78305897,1.294205689,0.806252544,3.995750947,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014,6846.649109,6846.649109,1,CORE108_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.119696831,15.18490708,2.38e-13,2901.614932,2857.86418,4.03e-10,3.97e-10,2484799413.0,2522744281.0,0.000255835,8.53e-05,0,1.202801952,0.057819146,2,1.7315043312994456,2.7564864488957004,3.2009092013087406,GAFF2_mod
1226aa6e-7485-4c39-8247-77c40d748535,CORE98_SC3_LADDER,CH3,,[1*]CCCc1cc2cc3c([2*])c([3*])nc3cc2[nH]c1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2cc3c([2*])c([3*])nc3cc2[nH]c1CCC[4*],CORE98_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,248.329,252.88,-2021036.271,-6.776272279,-0.329691599,-9.717114505,-1.383890488,0.189328743,36.46739357,55.89702449,25.13247132,28.37268492,3.450820807,-0.270913564,-5.177952817,26,10,914/914/914/914/914/914/914/914/914/914,914,0,6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002/6474.678109278002,6474.678109,6474.678109,1,CORE98_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.073920512,16.84286916,1.64e-12,3430.666033,3291.461466,1.31e-09,1.26e-09,767312427.8,799571244.5,-0.000809885,-0.000269962,0,1.183526552,0.090765434,3,1.7268227142563772,9.816991013492078,3.1654432384717617,GAFF2_mod
5e10f47c-1e4a-4821-a2d5-218c686e1506,CORE125_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]Cc1cc2c(cc1C[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE125_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,174.688,-1507886.754,-7.186203006,2.1615806,-1.540530136,2.659352711,-0.88974958,23.60095211,34.71125065,22.6506354,13.44097028,-0.452732126,1.669405015,-0.771331264,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027,7226.524109,7226.524109,1,CORE125_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.246740838,14.0312491,8.33e-13,2953.095443,2932.646286,1.79e-10,1.78e-10,5588295839.0,5627948120.0,0.000119562,3.99e-05,0,1.49165706,0.032955411,1,1.7609553797759427,3.1995381317523637,3.592620909561835,GAFF2_mod
0d0ab38b-039f-4d3f-8c9a-e341e01a8f01,CORE169_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])oc1nc([3*])c([2*])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,[1*]Cc1nc2c(cc1C[4*])oc1nc([3*])c([2*])cc12,CORE169_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.193,177.728,-1702369.865,-8.604958792,0.357518506,1.961854652,0.896561443,0.641606551,24.07947276,36.91871347,17.9846575,17.33504731,0.486770051,-1.826368674,4.803485778,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041/7980.037109278041,7980.037109,7980.037109,1,CORE169_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.158623432,16.48384318,1.16e-12,2611.175159,2606.405261,3.8e-10,3.8e-10,2630572717.0,2635395438.0,8.35e-05,2.78e-05,0,1.075644707,0.06787659,1,1.644745450569397,2.250412198450408,2.7808323041687286,GAFF2_mod
d3925b58-f1e9-4483-9fad-47752b36947f,CORE94_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])oc2cc3cc([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])oc2cc3cc([3*])c([2*])nc3cc12,CORE94_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,305.421,316.648,-2486395.696,-7.909839357,0.383401252,1.800594686,-0.409072138,0.829275804,40.38568189,58.44629718,30.94327155,31.76747692,1.841851437,-0.882282507,-5.28364444,20,10,924/924/924/924/924/924/924/924/924/924,924,0,6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988/6126.544109277988,6126.544109,6126.544109,1,CORE94_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.063890151,17.08400203,7.97e-13,3560.402507,3418.790008,3.31e-10,3.18e-10,3020137165.0,3145131768.0,0.000406936,0.000135645,0,1.053070942,0.082154246,5,1.6279432608857203,2.024149104300169,2.7032702026632327,GAFF2_mod
39b6289f-c70b-4550-b963-91e52b98b6d9,CORE3_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc([3*])c1[2*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1c(CC[4*])oc([3*])c1[2*],CORE3_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,120.151,132.776,-1017362.358,-8.299475219,2.60403931,-0.30592975,-0.596450986,-0.193522322,14.32444976,15.83758149,14.65994269,12.47582511,0.632204457,-1.353560744,1.475535815,50,10,854/854/854/854/854/854/854/854/854/854,854,0,6025.674109277993/6025.674109277993/6025.674109277993/6025.674109277993/6025.674109277993/6025.674109277993/6025.674109277993/6025.674109277993/6025.674109277993/6025.674109277993,6025.674109,6025.674109,1,CORE3_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.103834967,13.9414118,7.05e-13,3140.647894,3110.210153,2.66e-10,2.63e-10,3759419546.0,3796217836.0,0.000172524,5.75e-05,0,1.017917336,0.016093757,2,1.5782244891081663,0.6977088789371297,2.5087098740207323,GAFF2_mod
985d1dd6-b801-41a0-ad03-deeeaf523285,CORE34_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nn2nc([3*])c([2*])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,[1*]Cc1c(C[4*])nn2nc([3*])c([2*])cc12,CORE34_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.149,138.136,-1246437.085,-8.263124226,0.57409483,0.539484813,-3.755411578,0.538333181,17.35746434,24.77218272,16.95638733,10.34382297,-0.607394925,-0.29500862,-0.978893508,52,10,836/836/836/836/836/836/836/836/836/836,836,0,7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015,7461.872109,7461.872109,1,CORE34_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.21696558,14.38811761,2.31e-12,2882.043131,2795.666598,6.38e-10,6.18e-10,1607497878.0,1650218169.0,-0.000416565,-0.000138855,0,1.416307,0.116463529,1,1.6669879906981793,3.8319658919932564,3.1951559611319533,GAFF2_mod
85e08dd4-1d96-4b8f-aa08-c199f03c2d8c,CORE133_SC3_LADDER,CH3,,[1*]CCCc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1CCC[4*],CORE133_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.317,248.064,-2063283.799,-8.236970009,0.573398179,-0.175194292,-4.057452259,-2.80239524,32.45130362,45.46174695,28.84805419,23.04410973,-1.753126857,3.327617742,3.435094281,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003/6749.683109278003,6749.683109,6749.683109,1,CORE133_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.049210143,15.29317889,5.37e-13,3143.632897,3121.008979,4.15e-10,4.12e-10,2410599242.0,2428067715.0,0.000179385,5.98e-05,0,1.266815845,0.038060306,3,1.6051854684974152,4.934271066245574,2.8434362332752663,GAFF2_mod
20090b75-03fe-47d1-8bb8-f06dfee69567,CORE135_SC6_LADDER,CH3,,[1*]CCCCCCc1nc2c(cc1CCCCCC[4*])cn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1nc2c(cc1CCCCCC[4*])cn1cc([3*])c([2*])cc21,CORE135_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,332.491,352.984,-2640712.866,-7.022616474,0.736176317,0.788970804,1.433215061,-1.612041269,45.11507747,46.16903781,54.90495931,34.27123528,-12.14268971,-5.068993986,-2.605283103,18,10,958/958/958/958/958/958/958/958/958/958,958,0,6002.962109277985/6002.962109277985/6002.962109277985/6002.962109277985/6002.962109277985/6002.962109277985/6002.962109277985/6002.962109277985/6002.962109277985/6002.962109277985,6002.962109,6002.962109,1,CORE135_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.062245744,17.69254459,7.93e-13,4003.545711,3588.852436,4.04e-10,3.62e-10,2480031899.0,2764034214.0,0.00076754,0.000255847,0,1.130239297,0.092520143,6,1.6473941575888071,2.296792849518818,2.8441468074577356,GAFF2_mod
92d5644c-da9c-4aef-bf6c-4dee7f7722da,CORE0_SC3_LADDER,CH3,,[1*]CCCc1cc([2*])c([3*])cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc([2*])c([3*])cc1CCC[4*],CORE0_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,158.244,183.84,-1229750.335,-8.82280939,1.96698143,0.183248908,-0.450859365,0.009610305,20.97592881,22.78832115,23.72181412,16.41765115,-0.881434052,1.805521636,-0.030646041,34,10,888/888/888/888/888/888/888/888/888/888,888,0,5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979/5398.420109277979,5398.420109,5398.420109,1,CORE0_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,0.962936423,18.78560845,3.88e-13,3467.140854,3427.670536,4.39e-10,4.34e-10,2279300300.0,2305561854.0,0.000235456,7.85e-05,0,1.022944356,0.098535146,3,1.55713158658785,0.48677169931456443,2.4476031339495945,GAFF2_mod
39163084-45bd-464d-a49b-1e207c0a4f73,CORE153_SC3_LADDER,CH3,,[1*]CCCc1cc2c(cc1CCC[4*])[nH]c1cc([3*])c([2*])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,[1*]CCCc1cc2c(cc1CCC[4*])[nH]c1cc([3*])c([2*])cc12,CORE153_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,247.341,256.28,-1979034.974,-7.72936534,1.124101889,-0.393679756,-0.93057508,1.310539763,34.10368904,48.67119959,26.26665742,27.3732101,0.08869595,-1.905554877,-5.547021591,25,10,904/904/904/904/904/904/904/904/904/904,904,0,6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002/6201.649109278002,6201.649109,6201.649109,1,CORE153_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.043070233,15.85631492,2.36e-13,3225.475252,3188.498576,3.31e-10,3.27e-10,3021016208.0,3056032592.0,0.00020614,6.87e-05,0,1.185995555,0.0635052,3,1.645613131506265,1.654831773989526,2.8940381335858563,GAFF2_mod
1b7e9ea5-19a5-4dbc-9ae2-64531cc2b190,CORE27_SC1_LADDER,CH3,,[1*]Cc1cc2cc([2*])c([3*])cc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2cc([2*])c([3*])cc2nc1C[4*],CORE27_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,153.184,156.064,-1262422.318,-8.588582376,0.673417211,-1.244758869,-1.591838863,0.107185694,20.72408082,29.56722468,20.93240548,11.6726123,-2.410010979,-0.627249108,-0.240238364,45,10,859/859/859/859/859/859/859/859/859/859,859,0,6911.40410927803/6911.40410927803/6911.40410927803/6911.40410927803/6911.40410927803/6911.40410927803/6911.40410927803/6911.40410927803/6911.40410927803/6911.40410927803,6911.404109,6911.404109,1,CORE27_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.118475611,41.04270871,6.76e-13,2773.347575,2762.863352,3.55e-10,3.53e-10,2821757090.0,2832442572.0,0.000117577,3.92e-05,0,1.091676305,0.102312651,1,1.688802293605271,2.0235771249719035,2.9437294918864234,GAFF2_mod
71bf54f7-b024-41d7-bbdf-65911f59de2a,CORE136_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])oc1nc([3*])c([2*])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,[1*]CCc1nc2c(cc1CC[4*])oc1nc([3*])c([2*])cc12,CORE136_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.247,211.632,-1908912.783,-8.606568136,0.317735469,-1.913513444,-0.194066018,1.04086522,27.84625481,40.56493727,19.5610652,23.41276196,-3.58782984,0.003064439,-4.192591563,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021/7352.275109278021,7352.275109,7352.275109,1,CORE136_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.118349268,16.48527491,1.25e-12,2912.43832,2874.4502,7.67e-10,7.56e-10,1355504143.0,1370749454.0,0.000306395,0.000102132,0,1.07946014,0.056697076,2,1.624847201075735,2.186914659038337,2.71958856684365,GAFF2_mod
9faa2d46-e5be-46b4-af06-90f8006b4d5f,CORE1_SC2_LADDER,CH3,,[1*]CCc1cc([2*])c([3*])nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc([2*])c([3*])nc1CC[4*],CORE1_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,131.178,145.808,-1065337.558,-9.119074623,1.515966132,-1.420661782,-0.911847183,1.132857657,16.63903221,16.30843835,19.41183326,14.19682504,0.407671551,-2.547371342,1.349406422,45,10,859/859/859/859/859/859/859/859/859/859,859,0,5921.134109277993/5921.134109277993/5921.134109277993/5921.134109277993/5921.134109277993/5921.134109277993/5921.134109277993/5921.134109277993/5921.134109277993/5921.134109277993,5921.134109,5921.134109,1,CORE1_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.002758585,21.13934117,4.3e-14,3179.335867,3145.015119,4.02e-10,3.98e-10,2487104065.0,2514237566.0,0.000213767,7.13e-05,0,1.087556948,0.068093106,2,1.554763874861297,2.0330055718083955,2.504847654573715,GAFF2_mod
1b878d79-908e-44d8-b7f2-30236a75de5c,CORE123_SC1_LADDER,CH3,,[1*]Cc1[nH]c2c(cc1C[4*])oc1cc([3*])c([2*])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,[1*]Cc1[nH]c2c(cc1C[4*])oc1cc([3*])c([2*])c12,CORE123_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,172.08,-1559929.377,-6.95276345,0.528356163,-6.662223718,0.473093356,1.375075511,25.8833084,42.25724794,15.68039001,19.71228725,2.91035846,2.289534146,4.129794839,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036,7447.078109,7447.078109,1,CORE123_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.198855713,11.92752767,7.06e-13,2694.342796,2690.453432,5.89e-10,5.88e-10,1754339614.0,1757193517.0,8.75e-05,2.92e-05,0,3.808748703,0.136206788,1,1.8115401498854435,6.819081672272667,6.090426417646976,GAFF2_mod
4e83804e-381c-4886-a278-dee603cb6165,CORE104_SC5_LADDER,CH3,,[1*]CCCCCc1nc2c(cc1CCCCC[4*])nc1nc([3*])c([2*])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,[1*]CCCCCc1nc2c(cc1CCCCC[4*])nc1nc([3*])c([2*])nn12,CORE104_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,307.401,307.328,-2560541.077,-8.534430625,-0.539485456,-0.452087542,1.20000083,1.190575751,39.26539361,41.48426941,47.15644451,29.1554669,12.43211025,-5.87535584,1.254800362,21,10,928/928/928/928/928/928/928/928/928/928,928,0,6473.545109277982/6473.545109277982/6473.545109277982/6473.545109277982/6473.545109277982/6473.545109277982/6473.545109277982/6473.545109277982/6473.545109277982/6473.545109277982,6473.545109,6473.545109,1,CORE104_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.103992493,17.77334806,4.34e-13,3359.666314,3154.536609,3.05e-10,2.86e-10,3295869738.0,3507017381.0,0.000477977,0.000159326,0,1.058880095,0.022548868,5,1.62983821029248,1.749815920747524,2.715252686729394,GAFF2_mod
43b57ef0-1330-46f4-b692-b35487ef0ea3,CORE15_SC3_LADDER,CH3,,[1*]CCCc1[nH]c2nc([2*])c([3*])n2c1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1[nH]c2nc([2*])c([3*])n2c1CCC[4*],CORE15_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,187.246,194.272,-1559510.997,-7.645983995,2.386276007,1.220926391,3.93768938,1.330228834,22.1302387,24.52479181,24.09474238,17.77118191,1.223189093,2.408717468,1.705638798,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6197.242109277982/6197.242109277982/6197.242109277982/6197.242109277982/6197.242109277982/6197.242109277982/6197.242109277982/6197.242109277982/6197.242109277982/6197.242109277982,6197.242109,6197.242109,1,CORE15_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.113964117,13.05073983,4.61e-14,3248.941506,3222.800558,2.3e-10,2.29e-10,4342589467.0,4377797733.0,0.000149491,4.98e-05,0,1.159262332,0.035631759,3,1.5785339733307315,4.331924244075613,2.6510318369593064,GAFF2_mod
efbde916-5e7e-4ed8-a67b-18f3118dfc93,CORE30_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])cc2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])cc2cc([3*])c([2*])nn12,CORE30_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.269,209.32,-1617425.18,-7.582333102,0.789471062,-0.325368851,1.171113744,-0.202417251,25.53773161,27.57721479,26.8288057,22.20717435,-3.900572144,-5.66363552,0.625448157,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799/6164.46310927799,6164.463109,6164.463109,1,CORE30_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.04034828,14.35622665,7.75e-14,3134.141386,3098.944931,3.03e-10,2.99e-10,3305304986.0,3342860453.0,0.000191887,6.4e-05,0,1.0465839,0.038243185,3,1.5911872690482303,1.2322114404959705,2.578460825181165,GAFF2_mod
7052367d-a04f-485a-b92b-8fb420c63428,CORE110_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc3cc([3*])c([2*])cn32)nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2c(cc3cc([3*])c([2*])cn32)nc1CC[4*],CORE110_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,220.275,219.424,-1814548.071,-7.323731218,0.499460937,1.393289821,-2.936285404,-0.609474129,30.45639574,45.47240276,28.13808733,17.75869713,-0.431444025,-1.613425546,0.974750853,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014/6846.649109278014,6846.649109,6846.649109,1,CORE110_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.101023115,16.97478152,1.3e-12,3052.936398,2949.755918,6.74e-10,6.51e-10,1485410780.0,1537403923.0,0.000503994,0.000167998,0,1.156869548,0.048589603,2,1.6941829451038846,3.306733616874205,3.027125399480872,GAFF2_mod
7d242409-4c99-47c3-829c-8901d68d1b22,CORE165_SC3_LADDER,CH3,,[1*]CCCc1cc2c(nc1CCC[4*])oc1nc([3*])c([2*])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,[1*]CCCc1cc2c(nc1CCC[4*])oc1nc([3*])c([2*])n12,CORE165_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.278,230.432,-2057431.06,-8.715139085,0.770992447,-4.42577681,-2.808659524,2.911085025,28.57461559,38.55491918,27.12236689,20.04656069,-4.268807888,-2.549917928,-2.565581822,29,10,903/903/903/903/903/903/903/903/903/903,903,0,6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999,6957.186109,6957.186109,1,CORE165_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.157509629,13.56357208,2.69e-13,2813.323411,2764.989753,3.07e-10,3.02e-10,3255624509.0,3312532231.0,0.000239333,7.98e-05,0,1.16951595,0.04941872,3,1.6143464224849322,5.995872306551311,2.775630321789899,GAFF2_mod
c8a61457-61a2-48b4-a1e5-a3bdce2dbb5a,CORE128_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2c(cc1CCCCCC[4*])[nH]n1cc([3*])c([2*])c21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1cc2c(cc1CCCCCC[4*])[nH]n1cc([3*])c([2*])c21,CORE128_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,320.48,343.56,-2540530.214,-7.399258021,1.441717885,1.576599329,-1.724398027,-0.576469377,42.56871639,39.23488354,58.76618692,29.70507871,-1.169625617,3.24460476,4.209189426,18,10,940/940/940/940/940/940/940/940/940/940,940,0,5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979/5786.764109277979,5786.764109,5786.764109,1,CORE128_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.068823318,16.99220046,2.34e-13,3511.675595,3434.233641,2.52e-10,2.46e-10,3976429639.0,4065826958.0,0.000263049,8.77e-05,0,1.142673213,0.05923605,6,1.6351787970722884,2.4065599810400555,2.8164829113947762,GAFF2_mod
2c4b4748-78ac-486c-b9ca-c505fc818524,CORE10_SC1_LADDER,CH3,,[1*]Cc1cc([2*])c([3*])cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc([2*])c([3*])cc1C[4*],CORE10_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,102.136,116.328,-816660.4321,-8.835394143,2.093308733,-0.586424752,0.06014349,0.009731033,13.76141977,16.94286496,15.26460235,9.076792015,-0.164383353,-0.068784096,0.635224828,58,10,816/816/816/816/816/816/816/816/816/816,816,0,5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011/5942.012109278011,5942.012109,5942.012109,1,CORE10_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.05382271,34.81766181,1.49e-13,2979.187638,2954.366523,2.84e-10,2.81e-10,3525343995.0,3554950502.0,0.00015722,5.24e-05,0,1.036534095,0.114366482,1,1.6352823735345783,0.5895811412781863,2.710682536192884,GAFF2_mod
59ddbea2-45fb-4267-a564-7f47895c606f,CORE93_SC5_LADDER,CH3,,[1*]CCCCCc1c(CCCCC[4*])nn2cc3nc([3*])c([2*])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,[1*]CCCCCc1c(CCCCC[4*])nn2cc3nc([3*])c([2*])cc3nc12,CORE93_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,306.413,311.712,-2518417.212,-7.839330531,-0.574308995,-1.232367344,0.084348554,-0.88390423,40.13619525,57.23905682,34.64005417,28.52947477,3.886744971,0.238908196,-4.551646519,21,10,949/949/949/949/949/949/949/949/949/949,949,0,6452.797109277984/6452.797109277984/6452.797109277984/6452.797109277984/6452.797109277984/6452.797109277984/6452.797109277984/6452.797109277984/6452.797109277984/6452.797109277984,6452.797109,6452.797109,1,CORE93_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.093120401,17.58858082,9.88e-13,3813.136628,3458.5333,3.68e-10,3.33e-10,2723461530.0,3002442565.0,0.000688155,0.000229385,0,1.124643351,0.098110482,5,1.642022226610198,1.5189241708957686,2.8208803436819125,GAFF2_mod
6d233249-25cf-46df-974c-7c4f5a85788c,CORE166_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2[nH]c3oc([3*])c([2*])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,[1*]Cc1c(C[4*])oc2[nH]c3oc([3*])c([2*])c3c12,CORE166_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.155,154.12,-1554130.429,-7.498093063,2.841730741,-0.504118153,0.300784157,-0.442264572,18.56797963,25.55969897,14.47788791,15.666352,1.063268941,1.087416545,3.642560377,47,10,850/850/850/850/850/850/850/850/850/850,850,0,8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037,8062.409109,8062.409109,1,CORE166_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.315157561,13.47097654,3.97e-13,2515.553624,2506.741014,3.47e-10,3.46e-10,2881814981.0,2891970004.0,0.000114981,3.83e-05,0,1.410242976,0.053273369,1,1.6391557197584035,0.7349858317904333,3.0970744496166898,GAFF2_mod
0bc05fec-5c50-460e-9e47-b23ecafde801,CORE138_SC3_LADDER,CH3,,[1*]CCCC1=C(CCC[4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])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,[1*]CCCC1=C(CCC[4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])N3)O1,CORE138_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,270.332,265.168,-2319142.418,-6.656830987,2.483990294,-1.134431637,0.040439911,2.521009994,29.97122953,33.51176357,33.33231768,23.06960734,0.636310649,2.759482248,0.281216062,24,10,916/916/916/916/916/916/916/916/916/916,916,0,6506.092109277987/6506.092109277987/6506.092109277987/6506.092109277987/6506.092109277987/6506.092109277987/6506.092109277987/6506.092109277987/6506.092109277987/6506.092109277987,6506.092109,6506.092109,1,CORE138_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.131048303,23.25893395,8.99e-13,3220.235038,3199.340046,4.62e-10,4.59e-10,2166606255.0,2180861071.0,0.000179307,5.98e-05,0,1.324252953,0.143657388,3,1.5453229421759656,2.7647896692652894,2.7122759486153827,GAFF2_mod
c1ef77f0-5349-462f-aa1b-696a5388dff3,CORE48_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])[nH]c2[nH]c([3*])c([2*])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,[1*]CCCc1c(CCC[4*])[nH]c2[nH]c([3*])c([2*])c12,CORE48_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.258,198.584,-1517338.822,-7.18447394,2.546690278,1.784408777,0.397407163,2.489200562,23.09657878,22.46719255,26.04923507,20.77330871,-3.030152003,2.399030584,1.925750221,32,10,900/900/900/900/900/900/900/900/900/900,900,0,5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984/5978.380109277984,5978.380109,5978.380109,1,CORE48_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.136974403,12.48477159,4.24e-13,3592.555363,3573.229165,2.1e-10,2.09e-10,4758706106.0,4784463502.0,0.000123691,4.12e-05,0,1.330532959,0.037723617,3,1.6296795260615113,3.0883922313235184,2.9863883166640726,GAFF2_mod
19b55f5b-0abd-4044-890e-757601d04c84,CORE107_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2nc3[nH]c([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2nc3[nH]c([3*])c([2*])c3cc12,CORE107_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.252,204.376,-1756650.893,-7.39690289,1.25932364,-0.469524594,0.860600913,-0.435432811,27.12719868,38.81114404,23.67329845,18.89715355,-2.067856909,-0.489458409,-4.16922792,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.440109278006/6923.440109278006/6923.440109278006/6923.440109278006/6923.440109278006/6923.440109278006/6923.440109278006/6923.440109278006/6923.440109278006/6923.440109278006,6923.440109,6923.440109,1,CORE107_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.225963478,12.70368169,1.2e-13,2829.263043,2812.3067,2.35e-10,2.33e-10,4265180547.0,4290893594.0,0.000127338,4.24e-05,0,1.380309619,0.055452029,2,1.734254070556036,1.0727017333456024,3.3879468002401802,GAFF2_mod
9cecca3b-6815-4a3d-bfbd-23e95a80f6a9,CORE160_SC1_LADDER,CH3,,[1*]Cc1[nH]c2c(cc1C[4*])oc1cc([3*])c([2*])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,[1*]Cc1[nH]c2c(cc1C[4*])oc1cc([3*])c([2*])c12,CORE160_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,172.064,-1559929.508,-6.962694561,0.509896078,-6.197612684,-2.673244654,0.539442982,25.88047287,42.70716899,21.72180307,13.21244653,0.611466384,-1.396687925,-0.868726846,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036/7447.078109278036,7447.078109,7447.078109,1,CORE160_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.224231541,11.94209503,4.25e-13,2695.620186,2675.408952,2.86e-10,2.84e-10,3498183023.0,3524600615.0,0.000153353,5.11e-05,0,1.358069197,0.139775258,1,1.8351109040047993,6.771088442181679,3.7257012269973115,GAFF2_mod
558c31d5-7a82-4617-aa75-9fa8b0913893,CORE26_SC7_LADDER,CH3,,[1*]CCCCCCCc1cc2cc([2*])c([3*])cc2cc1CCCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCCc1cc2cc([2*])c([3*])cc2cc1CCCCCCC[4*],CORE26_SC7_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,320.52,361.16,-2459557.21,-8.031853192,0.918668481,-0.239528046,0.791811507,-0.138744246,43.29477647,38.1688048,54.86304918,36.85247543,-6.904009908,-2.226823109,-2.970176574,17,10,956/956/956/956/956/956/956/956/956/956,956,0,5466.964109277972/5466.964109277972/5466.964109277972/5466.964109277972/5466.964109277972/5466.964109277972/5466.964109277972/5466.964109277972/5466.964109277972/5466.964109277972,5466.964109,5466.964109,1,CORE26_SC7_LADDER_FUJIFILM_Misaki_Yonekawa1,0.993909483,20.77845174,1.05e-12,4103.995088,3813.310842,3.61e-10,3.36e-10,2767995524.0,2978436436.0,0.000588909,0.000196303,0,1.022628306,0.087838769,7,1.5925638518222185,0.8388021895752883,2.558887928130821,GAFF2_mod
657905ff-f77f-4ded-b003-d09f00aca991,CORE31_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])cc2nc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])cc2nc([3*])c([2*])nn12,CORE31_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.257,205.136,-1659541.599,-7.869261644,0.220775971,0.716890887,-0.099323256,0.879214531,24.9963674,23.73659541,31.01927589,20.23323091,4.328097468,2.146353646,-2.527283605,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988/6394.348109277988,6394.348109,6394.348109,1,CORE31_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.074814785,15.32545061,2.82e-13,3009.777188,2982.978025,3.67e-10,3.64e-10,2739906173.0,2764390475.0,0.000187477,6.25e-05,0,1.041126475,0.085024783,3,1.5957143427151186,1.138778224487823,2.5874307385467428,GAFF2_mod
54fedc7b-ee5f-4efe-a224-9b1f56f3b011,CORE84_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])OC2CC([3*])C([2*])N21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C(CC[4*])OC2CC([3*])C([2*])N21,CORE84_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,165.236,179.648,-1372505.357,-8.970178856,2.898893386,0.233007996,1.034960599,0.210796894,18.53438901,20.99735825,18.78015851,15.82565028,-0.008824087,0.476308526,0.536509487,33,10,895/895/895/895/895/895/895/895/895/895,895,0,5470.912109277966/5470.912109277966/5470.912109277966/5470.912109277966/5470.912109277966/5470.912109277966/5470.912109277966/5470.912109277966/5470.912109277966/5470.912109277966,5470.912109,5470.912109,1,CORE84_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.037584088,17.47252765,4.73e-13,3374.779387,3325.401727,3.66e-10,3.6e-10,2734077376.0,2774669520.0,0.000249706,8.32e-05,0,1.07724218,0.038946317,2,1.4989348931623927,1.0816059810311802,2.324047993939754,GAFF2_mod
8ea38d56-9863-489c-955c-6fb3a1c4929f,CORE92_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])cc2cc3[nH]c([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])cc2cc3[nH]c([3*])c([2*])cc3nc12,CORE92_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,276.383,286.6,-2227550.472,-6.504134857,-0.363897572,5.23579794,-2.454824059,2.404203515,41.06245679,60.81401535,34.65966359,27.71369142,2.350778411,7.552301452,-1.493143626,23,10,947/947/947/947/947/947/947/947/947/947,947,0,6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996,6374.933109,6374.933109,1,CORE92_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.046555734,17.92274228,2.57e-13,3260.64748,3184.109895,3.29e-10,3.21e-10,3042764483.0,3115913205.0,0.000295906,9.86e-05,0,1.187833444,0.066300088,4,1.7134872883387011,6.2625821967214,3.123872131298315,GAFF2_mod
ee12b675-65a4-4fba-9bc1-e0f09d98b6c2,CORE85_SC3_LADDER,CH3,,[1*]CCCC1C(CCC[4*])NC2CC([3*])C([2*])N21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCC1C(CCC[4*])NC2CC([3*])C([2*])N21,CORE85_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.306,216.896,-1526867.408,-8.522259221,2.677312588,-0.188061863,-0.159893238,1.149027491,22.74682889,23.7988704,24.13977203,20.30184423,-1.288675862,0.337601115,0.857197554,27,10,922/922/922/922/922/922/922/922/922/922,922,0,5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796/5210.38610927796,5210.386109,5210.386109,1,CORE85_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.01773634,14.77107029,1.19e-12,3620.592968,3618.123033,4.11e-10,4.11e-10,2433535113.0,2435188933.0,-5.55e-05,-1.85e-05,0,1.086881878,0.062481553,3,1.519311068623341,1.1752435011294087,2.395188001241399,GAFF2_mod
e3d0d35a-8caf-4cad-889d-8c676223905b,CORE33_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2nc([3*])c([2*])cc12,CORE33_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.215,175.256,-1410999.645,-7.9604605,1.322634278,-1.996493607,0.893273864,0.184403171,21.66391553,28.50193143,21.88182467,14.6079905,-0.518799641,0.468796939,1.717616261,38,10,878/878/878/878/878/878/878/878/878/878,878,0,6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002,6486.294109,6486.294109,1,CORE33_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.12120821,14.78856324,6.5e-13,3081.017678,3039.544504,3.01e-10,2.97e-10,3320356413.0,3365769794.0,0.000215148,7.17e-05,0,1.308604676,0.028963284,2,1.6392900199203513,2.194978234145436,2.995876445410466,GAFF2_mod
7dd06682-6b09-4b04-8580-6002a9f765aa,CORE166_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2[nH]c3oc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2[nH]c3oc([3*])c([2*])c3c12,CORE166_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.263,221.448,-1967226.289,-7.530048795,2.55344035,0.470790001,-0.244440724,0.309886392,25.71473637,32.18684261,25.35653285,19.60083365,2.247969187,-1.60213068,1.718606249,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002/6836.014109278002,6836.014109,6836.014109,1,CORE166_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.211068689,14.46444321,5.08e-13,3522.559407,3382.18667,2.36e-10,2.26e-10,4242887402.0,4418922805.0,0.000365069,0.00012169,0,1.280914527,0.026605602,3,1.6077444356833468,0.6143484911172175,2.865756697470763,GAFF2_mod
fec52417-6cb3-4ee3-9872-abf359304311,CORE113_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCc1nc2c(cc1CC[4*])[nH]c1nc([3*])c([2*])nc12,CORE113_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.251,210.648,-1898871.455,-8.517134668,0.205369945,-1.586427726,2.893666738,-1.563989732,28.38907346,42.50327871,24.77384831,17.89009336,-0.250074976,1.469816336,-3.339016524,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801,7352.407109,7352.407109,1,CORE113_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.125451315,15.27788989,7.83e-14,2734.670888,2730.834662,2.27e-10,2.26e-10,4413748982.0,4419948943.0,5.7e-05,1.9e-05,0,1.223786337,0.064227402,2,1.645267084266236,3.6518658247847116,2.930690115569922,GAFF2_mod
7e9fe887-71c6-437e-973c-4603ac409529,CORE32_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])[nH]c2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])[nH]c2cc([3*])c([2*])cc12,CORE32_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.227,179.52,-1368853.379,-7.635201667,1.761336746,2.005350532,-1.269180837,0.202018701,22.35850964,28.65811015,21.3679391,17.04947968,-0.742929238,-2.549890066,-3.378260798,37,10,892/892/892/892/892/892/892/892/892/892,892,0,6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004,6279.523109,6279.523109,1,CORE32_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.092883653,15.13691183,1.41e-12,3378.99942,3199.772131,4e-10,3.79e-10,2502148793.0,2642305993.0,0.000510106,0.000170035,0,1.301945481,0.069744124,2,1.6488649346332356,2.3818191175558296,3.020701053663064,GAFF2_mod
5c115266-88a5-4e04-b8f4-597e88bd65a7,CORE146_SC0_LADDER,CH3,,[1*]c1cc2c(cc1[4*])Cn1nc([3*])c([2*])c1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1cc2c(cc1[4*])Cn1nc([3*])c([2*])c1C2,CORE146_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,166.183,159.28,-1404604.645,-8.89770427,1.539857682,2.438461884,1.3434747,-0.353489571,20.04422292,26.49638781,20.73091574,12.90536522,-0.528019202,0.637539232,1.234662767,45,10,859/859/859/859/859/859/859/859/859/859,859,0,7496.359109278038/7496.359109278038/7496.359109278038/7496.359109278038/7496.359109278038/7496.359109278038/7496.359109278038/7496.359109278038/7496.359109278038/7496.359109278038,7496.359109,7496.359109,1,CORE146_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.288059652,13.91358752,7.17e-13,2745.822873,2699.166192,2.52e-10,2.48e-10,3964019655.0,4032603921.0,0.000224461,7.48e-05,0,1.15039652,0.021083868,0,1.7127229795690082,2.8064168446734143,3.0838165247437415,GAFF2_mod
9e1a5a1d-18bb-460e-80f8-7303f0d91517,CORE90_SC1_LADDER,CH3,,[1*]Cc1nc2cc3cc([2*])c([3*])cc3cc2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1nc2cc3cc([2*])c([3*])cc3cc2nc1C[4*],CORE90_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,204.232,195.984,-1708156.184,-7.945932295,-0.254378076,-0.794640351,-0.003196304,0.092172783,29.13507142,47.25033741,20.68186162,19.47301522,-0.398981159,-3.109808244,-5.559081043,37,10,892/892/892/892/892/892/892/892/892/892,892,0,7574.708109278041/7574.708109278041/7574.708109278041/7574.708109278041/7574.708109278041/7574.708109278041/7574.708109278041/7574.708109278041/7574.708109278041/7574.708109278041,7574.708109,7574.708109,1,CORE90_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.094439518,45.62466915,1.36e-12,2692.536762,2671.779362,3.78e-10,3.75e-10,2643676103.0,2664249611.0,0.000168745,5.62e-05,0,1.058915192,0.078570683,1,1.7173281901407869,0.7999745781727247,3.00813130465223,GAFF2_mod
0cd12ab8-7187-45db-9f18-3f2a91b5202f,CORE88_SC2_LADDER,CH3,,[1*]CCc1cc2cc3cc([2*])c([3*])cc3cc2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2cc3cc([2*])c([3*])cc3cc2nc1CC[4*],CORE88_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,231.298,234.0,-1872566.014,-7.708241132,-0.046576383,-0.74102412,1.686501306,-0.630006156,33.71529553,52.47777525,28.81553995,19.85257138,-2.447698757,-2.670718926,-3.225807607,29,10,903/903/903/903/903/903/903/903/903/903,903,0,6725.76610927802/6725.76610927802/6725.76610927802/6725.76610927802/6725.76610927802/6725.76610927802/6725.76610927802/6725.76610927802/6725.76610927802/6725.76610927802,6725.766109,6725.766109,1,CORE88_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.049552487,19.50972897,1.85e-12,3098.371626,2970.479219,7.43e-10,7.12e-10,1347185971.0,1405140333.0,0.000575233,0.000191744,0,1.068458629,0.055704791,2,1.698636931837592,1.9468721473582637,2.9538260552026285,GAFF2_mod
13c5e816-b9aa-48b5-a21e-615452a67c4e,CORE121_SC4_LADDER,CH3,,[1*]CCCCc1cn2c(cc1CCCC[4*])nc1oc([3*])c([2*])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,[1*]CCCCc1cn2c(cc1CCCC[4*])nc1oc([3*])c([2*])c12,CORE121_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,266.344,268.416,-2221776.522,-7.492830637,0.939736106,-0.573271379,-3.15991992,3.258059011,33.49860707,35.97916457,38.57809539,25.93856124,-7.196367371,-0.825047475,-4.081059678,24,10,916/916/916/916/916/916/916/916/916/916,916,0,6410.380109277991/6410.380109277991/6410.380109277991/6410.380109277991/6410.380109277991/6410.380109277991/6410.380109277991/6410.380109277991/6410.380109277991/6410.380109277991,6410.380109,6410.380109,1,CORE121_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.09784365,14.07170331,2.78e-13,3284.921529,3283.82213,3.32e-10,3.32e-10,3024713098.0,3025773190.0,3.25e-05,1.08e-05,0,1.084097721,0.039673667,4,1.6135066783780767,4.574787699331157,2.6875015221706544,GAFF2_mod
b09bfd17-0995-4c2d-abb8-cc1ac230ba44,CORE108_SC4_LADDER,CH3,,[1*]CCCCc1cc2c(cc1CCCC[4*])cn1cc([3*])c([2*])nc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2c(cc1CCCC[4*])cn1cc([3*])c([2*])nc21,CORE108_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,276.383,286.544,-2227607.848,-6.985481684,0.660957221,2.271793527,1.419106806,1.137780503,38.31356009,52.94060339,34.84949281,27.15058405,-2.901403412,-1.824623131,3.581947979,23,10,947/947/947/947/947/947/947/947/947/947,947,0,6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996/6374.933109277996,6374.933109,6374.933109,1,CORE108_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.074987135,15.71114213,1.37e-13,3123.421912,3092.65688,2.89e-10,2.86e-10,3465192365.0,3499682963.0,0.000178338,5.94e-05,0,1.141061482,0.057840612,4,1.6754102580998207,2.9102327104823686,2.948061014946108,GAFF2_mod
2ba5b3e7-e01b-4ef7-a8f0-4cfdde9fbad0,CORE84_SC3_LADDER,CH3,,[1*]CCCC1C(CCC[4*])OC2CC([3*])C([2*])N21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCC1C(CCC[4*])OC2CC([3*])C([2*])N21,CORE84_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.29,213.368,-1579050.749,-8.962541462,2.851486093,-0.51417381,0.884030571,-0.216574935,22.228582,24.17093303,23.73337017,18.78144279,0.789678928,-0.034321423,-1.264486281,28,10,928/928/928/928/928/928/928/928/928/928,928,0,5430.244109277963/5430.244109277963/5430.244109277963/5430.244109277963/5430.244109277963/5430.244109277963/5430.244109277963/5430.244109277963/5430.244109277963/5430.244109277963,5430.244109,5430.244109,1,CORE84_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.03281174,20.19803665,8.28e-13,3654.32191,3595.928693,3.24e-10,3.19e-10,3086024520.0,3136157253.0,0.000252424,8.41e-05,0,1.070489345,0.054060233,3,1.51107786787344,1.045365706259181,2.3538456677769415,GAFF2_mod
2946785d-e5d6-4fd1-a68d-ac3a4047f522,CORE120_SC3_LADDER,CH3,,[1*]CCCc1cn2c(cc1CCC[4*])cc1oc([3*])c([2*])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,[1*]CCCc1cn2c(cc1CCC[4*])cc1oc([3*])c([2*])c12,CORE120_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,239.408,-1973064.416,-6.966005203,1.196807925,-1.643380775,1.815427933,0.944179047,30.94190661,42.82238175,28.93951426,21.06382381,-1.783794019,-2.55980215,2.110287119,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004,6662.580109,6662.580109,1,CORE120_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.097567088,14.4877272,2.42e-14,3026.091605,2984.610724,2.9e-10,2.86e-10,3445636589.0,3493519564.0,0.000209807,6.99e-05,0,1.031193524,0.036904834,3,1.641612317396467,2.6244910029089605,2.7260845246277983,GAFF2_mod
c9dfdbff-ffdb-428d-9462-bb7a8286d0f8,CORE128_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])[nH]n1cc([3*])c([2*])c21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2c(cc1C[4*])[nH]n1cc([3*])c([2*])c21,CORE128_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,175.648,-1507800.904,-7.407141484,1.491229683,-1.735739894,1.676554711,0.032774388,23.91329012,35.02659043,18.22527041,18.48800954,-0.946629847,-2.043164665,-4.78161469,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027,7226.524109,7226.524109,1,CORE128_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.21005669,13.68843178,1.64e-12,3012.159445,3006.047824,3.15e-10,3.15e-10,3176176950.0,3182661414.0,8.47e-05,2.82e-05,0,1.254988139,0.03792643,1,1.7442525995115474,2.413442114306494,3.2974052699027907,GAFF2_mod
7c942c22-5d4b-4d14-a534-52ee25d04cda,CORE162_SC4_LADDER,CH3,,[1*]CCCCc1cc2c(cc1CCCC[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]CCCCc1cc2c(cc1CCCC[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE162_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,264.372,275.672,-2127522.91,-7.213839827,2.003248738,-0.389830363,-3.014717795,-1.600186147,34.50138468,39.66393854,36.76925239,27.0709631,6.545356944,-3.312225333,2.269851938,23,10,924/924/924/924/924/924/924/924/924/924,924,0,6098.680109277987/6098.680109277987/6098.680109277987/6098.680109277987/6098.680109277987/6098.680109277987/6098.680109277987/6098.680109277987/6098.680109277987/6098.680109277987,6098.680109,6098.680109,1,CORE162_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.10189539,13.06554333,3.44e-13,3471.170339,3468.715269,3.45e-10,3.45e-10,2902552464.0,2904546205.0,-4.66e-05,-1.55e-05,0,1.331915539,0.058070341,4,1.6455055669320244,3.435270993743737,3.0396041098042827,GAFF2_mod
1f908cb5-8d03-4b4a-a3e4-3dc5076f2a11,CORE75_SC1_LADDER,CH3,,[1*]CC1C(C[4*])CC2CC([3*])C([2*])CN21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1C(C[4*])CC2CC([3*])C([2*])CN21,CORE75_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,149.237,169.728,-1174916.882,-7.967023576,2.811684062,0.203427078,0.719894656,-0.416090529,17.95165402,20.60052365,17.49002955,15.76440884,-0.211638448,0.076828202,0.729943231,34,10,888/888/888/888/888/888/888/888/888/888,888,0,5092.182109277965/5092.182109277965/5092.182109277965/5092.182109277965/5092.182109277965/5092.182109277965/5092.182109277965/5092.182109277965/5092.182109277965/5092.182109277965,5092.182109,5092.182109,1,CORE75_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.041967968,15.74029096,6.23e-13,3734.361774,3671.955482,3.25e-10,3.19e-10,3106835638.0,3158558530.0,0.000264363,8.81e-05,0,1.060357181,0.03311778,1,1.5450115771447903,0.8560153153562594,2.4474179545114323,GAFF2_mod
42688330-1b77-4155-bc60-a7da3c820878,CORE116_SC3_LADDER,CH3,,[1*]CCCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2[nH]c3c([2*])c([3*])cn3c2cc1CCC[4*],CORE116_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,236.318,241.944,-1920973.988,-7.212006834,1.602988231,-2.106481144,0.555997701,0.089869847,30.86700741,40.80640625,29.1997765,22.59483947,2.955008919,1.201025297,4.044403508,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998/6398.710109277998,6398.710109,6398.710109,1,CORE116_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.086106125,20.50443295,2.78e-13,3155.93796,3149.722836,3.25e-10,3.24e-10,3077564522.0,3083629495.0,8.48e-05,2.83e-05,0,1.212169624,0.081910265,3,1.6345814354461905,2.180475370864032,2.8840260931053288,GAFF2_mod
a15a6f34-a7b0-47eb-9bce-0b997e8d18b4,CORE135_SC5_LADDER,CH3,,[1*]CCCCCc1nc2c(cc1CCCCC[4*])cn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCc1nc2c(cc1CCCCC[4*])cn1cc([3*])c([2*])cc21,CORE135_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,304.437,319.488,-2434167.045,-6.975085846,0.821912983,0.457105824,1.309793052,1.330519441,42.43206935,41.30460092,54.09589783,31.89570929,-13.46094744,5.096251193,3.247483589,20,10,944/944/944/944/944/944/944/944/944/944,944,0,6106.864109277986/6106.864109277986/6106.864109277986/6106.864109277986/6106.864109277986/6106.864109277986/6106.864109277986/6106.864109277986/6106.864109277986/6106.864109277986,6106.864109,6106.864109,1,CORE135_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.05646169,17.51435073,6.15e-13,3621.3709,3476.735477,3.07e-10,2.94e-10,3263012407.0,3398710521.0,0.000394623,0.000131541,0,1.199852849,0.087802044,5,1.6651795595146286,1.9221824981726232,2.9726758144253327,GAFF2_mod
43f2da73-cdfd-4512-9b09-db18ac0827b8,CORE111_SC5_LADDER,CH3,,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]c1cc([3*])c([2*])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,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]c1cc([3*])c([2*])cc12,CORE111_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,303.449,323.456,-2392125.788,-7.702597947,1.148120678,1.145742939,-1.02569291,0.472976838,41.8911572,55.59930118,43.56852467,26.50564576,9.205025456,0.44725582,-2.244937143,19,10,916/916/916/916/916/916/916/916/916/916,916,0,5783.655109277984/5783.655109277984/5783.655109277984/5783.655109277984/5783.655109277984/5783.655109277984/5783.655109277984/5783.655109277984/5783.655109277984/5783.655109277984,5783.655109,5783.655109,1,CORE111_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.045280964,19.21339502,4.03e-13,3447.603696,3386.78744,2.6e-10,2.55e-10,3847811357.0,3916786873.0,0.000234288,7.81e-05,0,1.134915139,0.081480437,5,1.648341505941815,1.608875357874905,2.8519448592105308,GAFF2_mod
4c32259b-727a-4f27-8064-37ec40f134a3,CORE13_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2cc([3*])c([2*])nc12,CORE13_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.199,172.192,-1463138.73,-8.478045549,1.043951009,-0.462607681,1.449304494,0.495270857,20.74115022,26.00966056,21.42234626,14.79144384,-2.546201649,1.399637164,2.242548906,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801/6866.08410927801,6866.084109,6866.084109,1,CORE13_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.109342955,14.23218571,1.04e-12,2886.810214,2870.187773,4.02e-10,3.99e-10,2490634591.0,2505079823.0,0.000156622,5.22e-05,0,1.06380933,0.047323993,2,1.5933542011501476,1.5999320625083766,2.6025869403228246,GAFF2_mod
f8a54a54-d304-4ca9-b359-39d57c1ae36e,CORE166_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])oc2[nH]c3oc([3*])c([2*])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,[1*]CCc1c(CC[4*])oc2[nH]c3oc([3*])c([2*])c3c12,CORE166_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,199.209,188.264,-1760676.648,-7.506687464,2.694202395,-0.543977158,0.069424051,0.428953079,22.29031421,28.9161559,20.35852394,17.5962628,2.79658255,2.254235688,-2.931935685,37,10,892/892/892/892/892/892/892/892/892/892,892,0,7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017/7388.857109278017,7388.857109,7388.857109,1,CORE166_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.24639197,13.81077735,5.42e-13,2741.072428,2702.514011,3.31e-10,3.26e-10,3021111507.0,3064134692.0,0.000229405,7.65e-05,0,1.27358992,0.024000883,2,1.6211826843887815,0.6962266809499531,2.9018232161620157,GAFF2_mod
c761ae6f-cb75-4769-9392-e34a2a9c75d5,CORE20_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nn2nc([3*])c([2*])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,[1*]Cc1c(C[4*])nn2nc([3*])c([2*])nc12,CORE20_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,144.137,134.128,-1288555.665,-8.653237932,-0.037092738,1.159229128,1.271636383,0.763486921,16.76717553,23.57441492,13.58102487,13.14608681,0.460059681,-3.190761879,3.083174065,55,10,829/829/829/829/829/829/829/829/829/829,829,0,7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005/7945.659109278005,7945.659109,7945.659109,1,CORE20_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.265077132,14.0878535,1.13e-12,2571.669016,2552.38087,6.76e-10,6.7e-10,1541416752.0,1551972721.0,0.000229924,7.66e-05,0,1.104876118,0.06343635,1,1.6646940485742994,1.8824939682004356,2.8760823933586916,GAFF2_mod
50275f1b-a0fc-456b-902d-e65bd87bc687,CORE154_SC3_LADDER,CH3,,[1*]CCCc1nc2c(cc1CCC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCCc1nc2c(cc1CCC[4*])[nH]c1nc([3*])c([2*])nc12,CORE154_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,250.305,244.152,-2105419.286,-8.498927263,0.206147771,-1.832435724,-2.608585801,1.648891743,32.11692366,46.25411366,28.95788607,21.13877127,-1.151474377,-0.138342388,-3.559157862,28,10,928/928/928/928/928/928/928/928/928/928,928,0,7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001/7026.664109278001,7026.664109,7026.664109,1,CORE154_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.072905252,15.58836736,4.39e-13,2940.420698,2926.486963,4.5e-10,4.48e-10,2222740685.0,2233339960.0,0.000149509,4.98e-05,0,1.213743737,0.049615529,3,1.6112324427825961,3.589064577839718,2.809813721675172,GAFF2_mod
d8de6200-8253-47c7-bc56-3e43207c6db8,CORE24_SC6_LADDER,CH3,,[1*]CCCCCCc1nc2nc([2*])c([3*])nc2nc1CCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1nc2nc([2*])c([3*])nc2nc1CCCCCC[4*],CORE24_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,296.418,311.176,-2421521.238,-9.206933133,-0.404792733,-0.165855056,-1.836269147,0.107767219,37.49076471,32.94117686,53.12275456,26.4083627,0.319961893,3.095674052,-1.083759004,20,10,924/924/924/924/924/924/924/924/924/924,924,0,5946.484109277973/5946.484109277973/5946.484109277973/5946.484109277973/5946.484109277973/5946.484109277973/5946.484109277973/5946.484109277973/5946.484109277973/5946.484109277973,5946.484109,5946.484109,1,CORE24_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.061355861,18.55267877,8.41e-13,3534.892627,3393.836549,2.63e-10,2.52e-10,3812958872.0,3970242409.0,0.000360901,0.0001203,0,1.061686854,0.078368221,6,1.5924858492454315,1.8468909153807285,2.597698034046943,GAFF2_mod
4d304c56-7eab-4dcb-828f-da1195cd6989,CORE2_SC1_LADDER,CH3,,[1*]Cc1nc([2*])c([3*])nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1nc([2*])c([3*])nc1C[4*],CORE2_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,104.112,108.008,-900919.6718,-9.45760428,1.018677834,0.738638985,0.288150668,0.006504516,12.42687507,15.53670839,13.40451853,8.339398284,0.992727556,0.486750008,-1.076286938,66,10,796/796/796/796/796/796/796/796/796/796,796,0,6889.51610927801/6889.51610927801/6889.51610927801/6889.51610927801/6889.51610927801/6889.51610927801/6889.51610927801/6889.51610927801/6889.51610927801/6889.51610927801,6889.516109,6889.516109,1,CORE2_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.154754002,35.58738915,4.33e-13,2680.169315,2652.251962,4.03e-10,3.99e-10,2482821415.0,2508997064.0,0.000206505,6.88e-05,0,1.056504787,0.138294524,1,1.612150319677253,0.7928812435409673,2.6555334402354696,GAFF2_mod
4fd3437d-8923-422c-a0b7-fdaba44be2b7,CORE25_SC3_LADDER,CH3,,[1*]CCCc1cc2cc([2*])c([3*])nc2nc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2cc([2*])c([3*])nc2nc1CCC[4*],CORE25_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,210.28,219.256,-1717636.821,-9.044644781,0.284328851,0.475093606,2.508214396,-2.927441743,27.36940835,36.22468299,24.58937347,21.2941686,-3.373606714,0.691933167,-4.352357291,30,10,904/904/904/904/904/904/904/904/904/904,904,0,6326.524109277995/6326.524109277995/6326.524109277995/6326.524109277995/6326.524109277995/6326.524109277995/6326.524109277995/6326.524109277995/6326.524109277995/6326.524109277995,6326.524109,6326.524109,1,CORE25_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.012382214,17.25916955,1.1e-13,3146.240157,3101.830418,3.96e-10,3.91e-10,2524797115.0,2560968970.0,0.000243275,8.11e-05,0,1.155197395,0.103383406,3,1.5791325398273148,3.884168965096988,2.648856973341466,GAFF2_mod
9ddfa6db-5177-42e0-af86-91dff8e97bdf,CORE158_SC1_LADDER,CH3,,[1*]Cc1cc2oc3[nH]c([2*])c([3*])c3c2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2oc3[nH]c([2*])c([3*])c3c2cc1C[4*],CORE158_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,171.648,-1560042.215,-7.532016923,1.933180533,1.062404398,-0.747677403,0.148471906,22.6061054,33.5177592,20.97276958,13.32778742,-1.064872111,-0.568010817,-2.052028871,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037,7447.078109,7447.078109,1,CORE158_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.271966474,12.30840072,6.9e-13,2739.185055,2738.415059,3.25e-10,3.25e-10,3080157310.0,3081021958.0,1.07e-06,3.55e-07,0,1.412053932,0.050545581,1,1.7327982689474875,1.307581167927192,3.414643772867409,GAFF2_mod
009ec924-02be-42bf-a884-9221fd48128b,CORE151_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])oc1nc([3*])c([2*])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,[1*]Cc1nc2c(cc1C[4*])oc1nc([3*])c([2*])nc12,CORE151_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,195.181,173.904,-1744470.594,-8.879291476,-0.051754839,-2.034984576,0.662779478,-0.477955717,23.54460336,35.95079167,21.40393143,13.27908697,1.354966608,4.566986637,-0.731671045,43,10,864/864/864/864/864/864/864/864/864/864,864,0,8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034/8410.907109278034,8410.907109,8410.907109,1,CORE151_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.193156872,16.38508659,4.31e-13,2429.720134,2417.406678,4.21e-10,4.19e-10,2375396587.0,2387490160.0,0.000143455,4.78e-05,0,1.073397857,0.041260772,1,1.6462372329844308,2.192915987544629,2.7834948842642353,GAFF2_mod
cc50ce8b-e729-4d2b-a195-072ee7ed5459,CORE130_SC3_LADDER,CH3,,[1*]CCCc1cc2c(nc1CCC[4*])nc1oc([3*])c([2*])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,[1*]CCCc1cc2c(nc1CCC[4*])nc1oc([3*])c([2*])n12,CORE130_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,239.278,230.496,-2057406.213,-8.403516269,1.151889845,1.32630932,3.997215445,4.282604699,28.18878693,38.24818293,24.5209871,21.79719076,0.316767823,-0.254635473,3.461436672,29,10,903/903/903/903/903/903/903/903/903/903,903,0,6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999/6957.186109277999,6957.186109,6957.186109,1,CORE130_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.145921972,14.46570292,1.41e-13,2834.046933,2823.748511,3.56e-10,3.55e-10,2810290128.0,2820555788.0,0.000118102,3.94e-05,0,1.20619589,0.032333229,3,1.5966141785343486,6.006457419641156,2.7553727250969127,GAFF2_mod
9674462d-1e85-445b-ab8f-60c1185de975,CORE10_SC4_LADDER,CH3,,[1*]CCCCc1cc([2*])c([3*])cc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc([2*])c([3*])cc1CCCC[4*],CORE10_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.298,217.008,-1436295.255,-8.774617311,2.058008401,0.012887671,0.577778104,0.083096763,24.57530555,23.44226112,29.66422038,20.61943515,-0.357783289,3.463103855,1.247402494,28,10,900/900/900/900/900/900/900/900/900/900,900,0,5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973/5234.468109277973,5234.468109,5234.468109,1,CORE10_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,0.968680851,19.73343813,1.62e-13,3533.471615,3478.795778,2.67e-10,2.63e-10,3747715083.0,3806630031.0,0.000216915,7.23e-05,0,1.018566042,0.068722862,4,1.5578777463134126,0.5838653111349544,2.445549114458557,GAFF2_mod
592ea976-7af6-42a6-bec9-141f4b3f40dd,CORE166_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2[nH]c3oc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])oc2[nH]c3oc([3*])c([2*])c3c12,CORE166_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,255.317,255.024,-2173775.322,-7.5284143,2.714109492,0.250690767,0.5826251,-0.329131912,29.02508168,35.41093792,23.97913526,27.68517185,2.384456989,-1.384820274,1.365421244,25,10,904/904/904/904/904/904/904/904/904/904,904,0,6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992/6401.049109277992,6401.049109,6401.049109,1,CORE166_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.141330074,14.34691,6.59e-13,3297.775949,3220.609848,2.59e-10,2.53e-10,3860863090.0,3950608555.0,0.000268589,8.95e-05,0,1.216770387,0.044908721,4,1.5683216148388432,0.7145807745145639,2.676403074570717,GAFF2_mod
1053be1f-50b0-44ce-af9b-1799e9881f2c,CORE94_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])oc2cc3cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])oc2cc3cc([3*])c([2*])nc3cc12,CORE94_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,249.313,249.376,-2073305.181,-7.914385877,0.364962599,-1.552604684,-1.115639886,-0.680993148,32.63899333,46.45696729,28.9140795,22.5459332,1.379088565,-0.678115548,3.744878415,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801/6749.57510927801,6749.575109,6749.575109,1,CORE94_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.080337918,16.11372863,1.57e-13,2992.82495,2963.324792,3.37e-10,3.34e-10,2963417052.0,2992928101.0,0.000189079,6.3e-05,0,1.056849198,0.071968878,3,1.6321694936155395,2.0295283510303035,2.720826453889207,GAFF2_mod
a6645c44-063a-48a0-942a-93e2e673187a,CORE162_SC5_LADDER,CH3,,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]CCCCCc1cc2c(cc1CCCCC[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE162_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,292.426,308.928,-2334068.709,-7.196440959,2.011835201,0.84833999,-3.185367781,0.95307588,38.06320479,42.63364608,42.22343796,29.33253035,7.157290801,-1.925339767,-3.785072561,20,10,924/924/924/924/924/924/924/924/924/924,924,0,5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984/5866.644109277984,5866.644109,5866.644109,1,CORE162_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.088092146,14.2102265,3.23e-13,3699.060662,3654.602291,2.23e-10,2.2e-10,4492711777.0,4547229911.0,0.000187591,6.25e-05,0,1.262540757,0.036279138,5,1.6332721433656652,3.4314140338793044,2.930118651294274,GAFF2_mod
8902c8c1-d6eb-4add-a46c-a061ae778747,CORE44_SC2_LADDER,CH3,,[1*]CCc1oc2nc([2*])c([3*])n2c1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1oc2nc([2*])c([3*])n2c1CC[4*],CORE44_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,160.176,158.112,-1405109.345,-8.448240302,2.250004364,2.285966653,4.129829173,-1.686587665,17.89821882,21.75163537,18.43125012,13.51177096,-0.449776817,-1.855656945,-1.236301284,43,10,864/864/864/864/864/864/864/864/864/864,864,0,6905.6921092779985/6905.6921092779985/6905.6921092779985/6905.6921092779985/6905.6921092779985/6905.6921092779985/6905.6921092779985/6905.6921092779985/6905.6921092779985/6905.6921092779985,6905.692109,6905.692109,1,CORE44_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.179756184,14.6231628,7.32e-13,2772.753002,2737.55236,7.21e-10,7.11e-10,1392450342.0,1410427869.0,0.000314742,0.000104914,0,1.164554022,0.026791276,2,1.5794469473367108,5.012555285333025,2.6592066814512543,GAFF2_mod
99b8a464-8157-46cb-9fc8-645d1e95823f,CORE52_SC1_LADDER,CH3,,[1*]CC1C(C[4*])OC2CC([3*])C([2*])CC21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1C(C[4*])OC2CC([3*])C([2*])CC21,CORE52_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,150.221,166.672,-1227136.517,-9.2823926,2.728343569,-0.111599705,1.561591566,0.620163811,17.13301144,19.40668675,16.93561129,15.05673627,-0.602653096,0.088700589,0.492562639,35,10,879/879/879/879/879/879/879/879/879/879,879,0,5275.859109277968/5275.859109277968/5275.859109277968/5275.859109277968/5275.859109277968/5275.859109277968/5275.859109277968/5275.859109277968/5275.859109277968/5275.859109277968,5275.859109,5275.859109,1,CORE52_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.056265188,17.562639,6.17e-13,3650.464706,3533.052309,2.77e-10,2.68e-10,3607521529.0,3727255390.0,0.000338228,0.000112743,0,1.16090255,0.02220581,1,1.5197565311195533,1.6839316689321044,2.4705624638805377,GAFF2_mod
49d44f40-5e91-4dcf-a9e2-9e4543e89e90,CORE80_SC1_LADDER,CH3,,[1*]CC1C(C[4*])OC2OC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CC1C(C[4*])OC2OC([3*])C([2*])C21,CORE80_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,138.166,142.72,-1218076.691,-9.300938849,2.761736185,-0.182623926,-1.734472351,2.753292007,14.45038118,16.85654224,13.03184061,13.46276067,-0.152430642,-0.236382713,-0.639338577,43,10,864/864/864/864/864/864/864/864/864/864,864,0,5959.262109277977/5959.262109277977/5959.262109277977/5959.262109277977/5959.262109277977/5959.262109277977/5959.262109277977/5959.262109277977/5959.262109277977/5959.262109277977,5959.262109,5959.262109,1,CORE80_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117202667,15.46819782,3.86e-13,3160.828406,3137.978191,2.7e-10,2.68e-10,3707794189.0,3734802450.0,0.000151379,5.05e-05,0,1.330430794,0.039818249,1,1.5012639448339824,3.2591966357587587,2.584224226058491,GAFF2_mod
f5508412-c4ac-41f4-a8ad-2becf9aaf9f0,CORE160_SC2_LADDER,CH3,,[1*]CCc1[nH]c2c(cc1CC[4*])oc1cc([3*])c([2*])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,[1*]CCc1[nH]c2c(cc1CC[4*])oc1cc([3*])c([2*])c12,CORE160_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.248,205.808,-1766477.619,-6.979258643,0.490629523,-6.386307464,1.667456594,1.190690917,29.7590368,47.08005813,22.69788564,19.49916665,0.791675801,1.27367511,4.074891,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016/6923.308109278016,6923.308109,6923.308109,1,CORE160_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.112604794,12.52299437,7.09e-13,2800.951933,2767.655734,4.72e-10,4.66e-10,2121727375.0,2147235125.0,0.000241241,8.04e-05,0,1.284140579,0.027651595,2,1.7300118180933854,6.7069426251789634,3.2770814697427806,GAFF2_mod
9d1a96af-75f1-4b54-81d0-1c44178690d4,CORE38_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])cc2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])cc2nc([3*])c([2*])cn12,CORE38_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,170.215,175.8,-1410921.626,-7.519435922,0.909239258,0.279767598,3.180669617,0.244208071,22.02706143,28.88805696,22.01873962,15.17438772,-1.333201423,3.524092727,0.507141448,38,10,878/878/878/878/878/878/878/878/878/878,878,0,6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002/6486.294109278002,6486.294109,6486.294109,1,CORE38_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.113833926,14.96851277,1.37e-13,2987.989227,2963.387973,3.42e-10,3.39e-10,2923496900.0,2947719503.0,0.0001764,5.88e-05,0,1.125289364,0.023424879,2,1.647417425451016,3.2022752385357443,2.839273537679654,GAFF2_mod
c6e0d36b-eaf9-487b-9a4d-67db9ca5f689,CORE22_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])[nH]n2nc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])[nH]n2nc([3*])c([2*])c12,CORE22_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,215.3,228.576,-1765922.013,-7.791560743,2.020046593,1.023742187,-3.104924582,-1.569386384,25.90521584,26.70795765,28.78012441,22.22756545,-2.152010294,1.732124083,1.139451602,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978/6046.524109277978,6046.524109,6046.524109,1,CORE22_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.094484515,13.34317011,3.39e-13,3514.008986,3465.289463,2.8e-10,2.76e-10,3585704889.0,3637770350.0,0.000214631,7.15e-05,0,1.225194744,0.038522389,4,1.5787100336486097,3.626510491869011,2.7175201143427943,GAFF2_mod
7f289195-758e-43f9-9069-0bb1fe684803,CORE162_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]Cc1cc2c(cc1C[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE162_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,180.21,174.824,-1507886.755,-7.186519894,2.161243136,1.792013782,-2.600757516,-0.501914417,23.59084928,34.81133498,21.36450975,14.5967031,0.529000308,-0.500659235,3.254421293,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027/7226.524109278027,7226.524109,7226.524109,1,CORE162_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.249708302,14.11364867,9.68e-13,2863.185849,2857.453383,1.57e-10,1.56e-10,6383692979.0,6396507317.0,6.11e-05,2.04e-05,0,1.428399818,0.086560274,1,1.7629359856722484,3.1979948614562974,3.536343107578182,GAFF2_mod
943c91fa-9c36-4d6a-93b1-003ed66906a0,CORE37_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])cc2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])cc2cc([3*])c([2*])cn12,CORE37_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,197.281,213.408,-1575343.205,-7.193513044,1.385409377,1.060838455,-0.176866774,-0.083584366,26.3276344,28.1317004,29.91395431,20.93724848,1.698912797,-1.369148586,-5.802431241,30,10,904/904/904/904/904/904/904/904/904/904,904,0,5936.55410927799/5936.55410927799/5936.55410927799/5936.55410927799/5936.55410927799/5936.55410927799/5936.55410927799/5936.55410927799/5936.55410927799/5936.55410927799,5936.554109,5936.554109,1,CORE37_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.036384747,15.16301199,6.07e-13,3389.237272,3367.636432,3.19e-10,3.17e-10,3135048661.0,3154807716.0,0.000149813,4.99e-05,0,1.036980284,0.054465103,3,1.6147781039307356,1.078724445626211,2.6444886089341413,GAFF2_mod
35d59656-60c7-48d7-ac46-c0343fb1f892,CORE35_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2nc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])oc2nc([3*])c([2*])cc12,CORE35_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.307,239.12,-1876245.397,-8.365495831,1.058204787,-1.15122879,-1.381040294,-2.432051733,27.83997188,28.33143203,31.62092582,23.56755779,-3.258896223,2.380166317,1.884816237,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989,6155.413109,6155.413109,1,CORE35_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.054639119,16.05836617,1.11e-12,3476.993022,3364.204184,3.58e-10,3.47e-10,2792951873.0,2885692039.0,0.000373382,0.000124461,0,1.100179065,0.057703079,4,1.5652339456335285,3.024479401907835,2.5501363695635035,GAFF2_mod
6f858b65-54af-47ec-8d20-ff91ee489a4c,CORE25_SC2_LADDER,CH3,,[1*]CCc1cc2cc([2*])c([3*])nc2nc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2cc([2*])c([3*])nc2nc1CC[4*],CORE25_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,182.226,185.944,-1511088.772,-9.066510337,0.278934195,-1.316905266,-1.986863789,3.147122928,23.67423508,33.25472994,18.31879422,19.44918108,-1.463667905,0.659769659,-3.911212245,37,10,892/892/892/892/892/892/892/892/892/892,892,0,6760.48610927801/6760.48610927801/6760.48610927801/6760.48610927801/6760.48610927801/6760.48610927801/6760.48610927801/6760.48610927801/6760.48610927801/6760.48610927801,6760.486109,6760.486109,1,CORE25_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.050957595,21.05142411,6.5e-15,2865.614434,2854.085032,3.45e-10,3.43e-10,2902833881.0,2914585911.0,0.000117464,3.92e-05,0,1.180082261,0.054316782,2,1.6050269093254328,3.9479424919318746,2.756193640658751,GAFF2_mod
5b64f54f-aa40-4217-a622-4ba66ed23afa,CORE110_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2c(cc3cc([3*])c([2*])cn32)nc1CCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1cc2c(cc3cc([3*])c([2*])cn32)nc1CCCCCC[4*],CORE110_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,332.491,353.584,-2640734.609,-7.298006686,0.524780619,-2.799163983,-0.295924951,1.528726931,45.70355846,46.59826739,60.5866266,29.92578139,-11.35975952,-4.504030483,-0.786308531,18,10,958/958/958/958/958/958/958/958/958/958,958,0,6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984/6002.962109277984,6002.962109,6002.962109,1,CORE110_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.064737357,19.44546327,1.01e-12,4070.978776,3620.106327,3.76e-10,3.34e-10,2661258909.0,2992176215.0,0.000774293,0.000258098,0,1.07807206,0.057747505,6,1.6600615189654435,3.203107336620716,2.833876306749856,GAFF2_mod
4c87da30-59db-4db7-b5c9-600c7c9d9906,CORE12_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])nn2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])nn2cc([3*])c([2*])cc12,CORE12_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.269,209.4,-1617467.79,-7.763898339,1.115547946,-1.599942702,-0.127681506,-0.93481513,25.22599964,28.63866333,26.67593511,20.36340048,4.444917542,1.536163995,-2.860656507,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6164.463109277992/6164.463109277992/6164.463109277992/6164.463109277992/6164.463109277992/6164.463109277992/6164.463109277992/6164.463109277992/6164.463109277992/6164.463109277992,6164.463109,6164.463109,1,CORE12_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.048837292,14.11311253,2.03e-13,3134.118043,3113.922771,3.35e-10,3.33e-10,2989494410.0,3008908498.0,0.000153627,5.12e-05,0,1.046165596,0.061150062,3,1.588175590708263,1.8574171701409476,2.5684673029215404,GAFF2_mod
b7905a87-7186-49d0-b14d-51b43f04ee13,CORE104_SC3_LADDER,CH3,,[1*]CCCc1nc2c(cc1CCC[4*])nc1nc([3*])c([2*])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,[1*]CCCc1nc2c(cc1CCC[4*])nc1nc([3*])c([2*])nn12,CORE104_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,251.293,240.512,-2147448.797,-8.564718338,-0.561230862,0.103884966,1.030025129,1.388393457,31.64862462,45.6129859,25.39103827,23.94184968,-3.3815472,0.050679589,5.09521037,28,10,900/900/900/900/900/900/900/900/900/900,900,0,7054.328109277996/7054.328109277996/7054.328109277996/7054.328109277996/7054.328109277996/7054.328109277996/7054.328109277996/7054.328109277996/7054.328109277996/7054.328109277996,7054.328109,7054.328109,1,CORE104_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.103814846,17.0222913,2e-13,2864.313434,2856.468434,2.94e-10,2.93e-10,3406240899.0,3415674831.0,9.06e-05,3.02e-05,0,1.070260304,0.048983848,3,1.6187073387709916,1.731871890173375,2.690473752591066,GAFF2_mod
112245de-bf5e-41f5-95d9-b651acf10076,CORE109_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])nn1cc([3*])c([2*])nc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1nc2c(cc1C[4*])nn1cc([3*])c([2*])nc21,CORE109_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.197,177.624,-1692222.651,-7.993664293,0.334109085,1.13366146,0.273564952,-1.696694969,25.09510074,39.6706585,13.09034627,22.52429744,-0.603024573,-0.09847233,-1.723865463,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025/7980.201109278025,7980.201109,7980.201109,1,CORE109_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.221170093,15.44410948,9.96e-14,2489.635754,2480.312833,2.97e-10,2.96e-10,3368078029.0,3380747848.0,0.00010593,3.53e-05,0,1.125952615,0.051939939,1,1.7274224565079146,2.058834599156038,3.1099409582478383,GAFF2_mod
9628741a-24f6-4640-b61b-6ec499b0babb,CORE157_SC3_LADDER,CH3,,[1*]CCCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CCC[4*],CORE157_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,238.968,-1973124.066,-7.51015095,1.83322507,-0.120842406,-0.98348297,0.179014575,29.7988713,39.64346676,28.76896428,20.98418286,-1.437994333,-3.38436908,-1.476418489,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004,6662.580109,6662.580109,1,CORE157_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.112136169,13.28160896,1.16e-12,3428.287453,3360.783288,4.07e-10,3.99e-10,2459347234.0,2508340239.0,0.000316569,0.000105523,0,1.257291146,0.037681843,3,1.6222443727108793,1.0069199856147062,2.8889679507921144,GAFF2_mod
805cbe5b-f70e-40f3-bca7-563b3e91d2bd,CORE121_SC5_LADDER,CH3,,[1*]CCCCCc1cn2c(cc1CCCCC[4*])nc1oc([3*])c([2*])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,[1*]CCCCCc1cn2c(cc1CCCCC[4*])nc1oc([3*])c([2*])c12,CORE121_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,294.398,302.12,-2428322.04,-7.464164205,0.992720527,-2.318365026,-3.839291784,1.888648254,37.78973995,34.42871513,53.68315725,25.25734748,-4.964054783,-2.784839669,-1.149098755,21,10,928/928/928/928/928/928/928/928/928/928,928,0,6200.482109277984/6200.482109277984/6200.482109277984/6200.482109277984/6200.482109277984/6200.482109277984/6200.482109277984/6200.482109277984/6200.482109277984/6200.482109277984,6200.482109,6200.482109,1,CORE121_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.119455158,15.34211527,4.17e-13,3415.797278,3248.231801,2.94e-10,2.8e-10,3404553271.0,3579397351.0,0.000428112,0.000142704,0,1.130369005,0.059060333,5,1.6449140374886733,4.866412438728054,2.8361111957272884,GAFF2_mod
80f6f7a8-3099-46af-a5ab-bc4354673eae,CORE20_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nn2nc([3*])c([2*])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,[1*]CCc1c(CC[4*])nn2nc([3*])c([2*])nc12,CORE20_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,172.191,167.72,-1495100.181,-8.650976718,-0.070558973,0.341728219,-1.804329771,-0.45589836,20.40464272,27.23450372,20.34727877,13.63214567,-2.6514247,-0.48496729,1.657160034,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7077.955109277993/7077.955109277993/7077.955109277993/7077.955109277993/7077.955109277993/7077.955109277993/7077.955109277993/7077.955109277993/7077.955109277993/7077.955109277993,7077.955109,7077.955109,1,CORE20_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.135212999,15.12740655,2.08e-13,2800.64345,2786.493814,3.37e-10,3.36e-10,2964886525.0,2979942425.0,0.000133925,4.46e-05,0,1.134533551,0.039492201,2,1.594024954538761,1.8921488875954011,2.6754491066922994,GAFF2_mod
4d353584-6f27-4871-8a6a-0252a1b5ab3a,CORE44_SC1_LADDER,CH3,,[1*]Cc1oc2nc([2*])c([3*])n2c1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1oc2nc([2*])c([3*])n2c1C[4*],CORE44_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,132.122,124.096,-1198563.395,-8.457041693,2.369598211,-4.094769243,2.958412007,0.599540202,14.2608344,18.11144865,15.10508652,9.565968019,1.091487271,0.23887147,1.186748427,58,10,816/816/816/816/816/816/816/816/816/816,816,0,7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016/7681.200109278016,7681.200109,7681.200109,1,CORE44_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.32199953,14.59138689,1.26e-12,2651.05751,2600.393722,2.58e-10,2.53e-10,3873348687.0,3948802749.0,0.000239959,8e-05,0,1.217021031,0.062861229,1,1.639245040081217,5.087119539621097,2.904145332430871,GAFF2_mod
da698002-67ac-4273-9884-9872d8c2de9a,CORE0_SC6_LADDER,CH3,,[1*]CCCCCCc1cc([2*])c([3*])cc1CCCCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCCCc1cc([2*])c([3*])cc1CCCCCC[4*],CORE0_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,242.406,284.12,-1849389.091,-8.785489967,2.015796125,-0.17328684,0.615553986,-0.075735324,31.85804891,32.57114224,39.19705284,23.80595166,0.558524303,0.564415601,-0.880274871,21,10,928/928/928/928/928/928/928/928/928/928,928,0,5108.650109277964/5108.650109277964/5108.650109277964/5108.650109277964/5108.650109277964/5108.650109277964/5108.650109277964/5108.650109277964/5108.650109277964/5108.650109277964,5108.650109,5108.650109,1,CORE0_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,0.974814813,23.21872014,8.51e-13,4236.050622,4044.945619,2.88e-10,2.75e-10,3474194410.0,3638320394.0,0.000421959,0.000140653,0,1.041682765,0.066123181,6,1.5596342017156544,0.6439494373777018,2.4741416081612266,GAFF2_mod
08f942de-3020-4135-94fd-00a725cf0b57,CORE100_SC1_LADDER,CH3,,[1*]Cc1cc2cc3c([2*])c([3*])nc3cc2oc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2cc3c([2*])c([3*])nc3cc2oc1C[4*],CORE100_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.205,182.84,-1660054.97,-7.285045646,-0.757940202,-7.684802717,2.68807847,-0.828552873,28.46518348,47.91725565,23.71645866,13.76183613,-1.399171158,2.442461949,-1.113663716,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045,7746.324109,7746.324109,1,CORE100_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.197203306,16.76151306,1.11e-13,2608.853221,2590.138783,3.11e-10,3.09e-10,3218864384.0,3242499153.0,0.000149988,5e-05,0,1.158516473,0.053358363,1,1.8452200437058968,8.18342584272899,3.5633534826939917,GAFF2_mod
7427b507-bdfc-41f7-80ef-fd5b842b2ae8,CORE168_SC1_LADDER,CH3,,[1*]Cc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2[nH]c3cc([2*])c([3*])nc3c2nc1C[4*],CORE168_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.209,181.08,-1650192.177,-8.238781157,0.637838831,0.030370355,-5.162277655,0.222001621,25.21561717,38.61625029,23.79412815,13.23647307,1.661703606,-0.987603745,-0.513754634,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031/7746.484109278031,7746.484109,7746.484109,1,CORE168_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.204337212,15.01175703,2.97e-13,2581.684068,2570.778991,2.98e-10,2.97e-10,3356940128.0,3371200441.0,0.000113775,3.79e-05,0,1.325446513,0.051170628,1,1.7236305533083618,5.167138247183034,3.296348797298089,GAFF2_mod
1ecc8e66-6277-4185-b61a-dd71f3834c6f,CORE109_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])nn1cc([3*])c([2*])nc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1nc2c(cc1CC[4*])nn1cc([3*])c([2*])nc21,CORE109_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.251,210.92,-1898764.854,-7.995832898,0.320027469,1.603608765,-1.39953387,-0.032708412,28.76400628,42.55646563,27.73241417,16.00313905,3.865173451,-0.815073313,0.286836669,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801,7352.407109,7352.407109,1,CORE109_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.147645379,14.81032253,1.31e-12,2837.248439,2795.212963,4.89e-10,4.82e-10,2045081111.0,2075785248.0,0.000280045,9.33e-05,0,1.119055126,0.044668662,2,1.6725708097238525,2.128691138863871,2.9165482395403037,GAFF2_mod
f05bf2f8-ff31-47c5-a0a9-72fa2332f206,CORE59_SC0_LADDER,CH3,,[1*]C1C([4*])OC2NC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]C1C([4*])OC2NC([3*])C([2*])C21,CORE59_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,109.128,112.912,-959410.9295,-9.16879748,2.804381088,0.702443539,0.955890108,-0.035397708,11.47584038,12.74971483,11.1815182,10.4962881,-0.206032486,-0.134354254,-0.065621066,55,10,829/829/829/829/829/829/829/829/829/829,829,0,6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798/6020.16410927798,6020.164109,6020.164109,1,CORE59_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.117286694,20.77923129,6.46e-13,3167.572889,3144.421815,3.07e-10,3.04e-10,3262434376.0,3286463919.0,0.000162222,5.41e-05,0,1.201251483,0.088553018,0,1.5045529958787318,1.1867627487357149,2.4649312004076673,GAFF2_mod
66b6286e-d44c-4f97-9ea1-69fca2a8f0f2,CORE100_SC2_LADDER,CH3,,[1*]CCc1cc2cc3c([2*])c([3*])nc3cc2oc1CC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCc1cc2cc3c([2*])c([3*])nc3cc2oc1CC[4*],CORE100_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,221.259,216.592,-1866602.652,-7.294790645,-0.7693594,-7.573509223,2.451788302,1.303030823,32.42890618,52.52988237,26.46918236,18.28765381,-1.489582025,-1.003908209,3.289531895,32,10,900/900/900/900/900/900/900/900/900/900,900,0,7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023/7098.412109278023,7098.412109,7098.412109,1,CORE100_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.124950239,15.90959283,-2.78e-14,2717.552997,2687.538334,3.08e-10,3.05e-10,3243098577.0,3279324695.0,0.000185845,6.19e-05,0,1.130567271,0.080529514,2,1.7709419318838195,8.066424062394573,3.2668025971043955,GAFF2_mod
a5fe7a6a-7cd8-4403-b9de-7f5ad9986d4f,CORE114_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])cc1nc([3*])c([2*])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,[1*]Cc1cc2c(cc1C[4*])cc1nc([3*])c([2*])cn12,CORE114_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,192.221,185.752,-1607998.612,-7.352848096,0.435701643,-0.942099384,2.990480564,-0.37082087,26.44668584,40.21292623,25.25619601,13.87093529,2.957648889,0.202117423,-1.29015438,38,10,878/878/878/878/878/878/878/878/878/878,878,0,7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032/7322.522109278032,7322.522109,7322.522109,1,CORE114_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.170518457,18.09667847,1.27e-12,2761.202017,2758.321372,3.83e-10,3.83e-10,2613026251.0,2615812957.0,5.99e-05,2e-05,0,1.098600551,0.110757911,1,1.7471663939697044,3.1572192465241455,3.1511909592171006,GAFF2_mod
a4a7fe16-9c9a-4534-9272-5e462236120b,CORE129_SC2_LADDER,CH3,,[1*]CCc1cc2c(nc1CC[4*])oc1nc([3*])c([2*])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,[1*]CCc1cc2c(nc1CC[4*])oc1nc([3*])c([2*])n12,CORE129_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,211.224,197.344,-1850883.389,-8.738965782,0.750772239,-2.621164927,-4.444936653,-3.017986366,24.6542958,34.72828916,21.93622596,17.29837228,1.630430311,1.304269542,3.340476303,35,10,879/879/879/879/879/879/879/879/879/879,879,0,7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008/7410.964109278008,7410.964109,7410.964109,1,CORE129_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.213137646,14.05833733,1.87e-13,2745.015729,2713.824212,4.03e-10,3.98e-10,2481418738.0,2509929725.0,0.000225237,7.51e-05,0,1.281272911,0.056700397,2,1.6330972907826307,5.977977009748336,2.9482796721615685,GAFF2_mod
ff702dac-d619-4d3c-b84f-e79744bc811f,CORE80_SC4_LADDER,CH3,,[1*]CCCCC1C(CCCC[4*])OC2OC([3*])C([2*])C21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCC1C(CCCC[4*])OC2OC([3*])C([2*])C21,CORE80_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.328,243.152,-1837713.874,-9.29096996,2.711603845,-2.828182005,1.548688541,0.227066296,25.31235311,29.20098281,25.7250533,21.01102322,0.493589343,0.043041282,-0.494450276,24,10,916/916/916/916/916/916/916/916/916/916,916,0,5353.996109277962/5353.996109277962/5353.996109277962/5353.996109277962/5353.996109277962/5353.996109277962/5353.996109277962/5353.996109277962/5353.996109277962/5353.996109277962,5353.996109,5353.996109,1,CORE80_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.034638654,14.49498474,2.5e-13,3580.038122,3532.871605,3.03e-10,2.99e-10,3301814613.0,3345636864.0,0.000220761,7.36e-05,0,1.141087236,0.049685074,4,1.506086976989343,3.232430780884517,2.409385218256898,GAFF2_mod
8e8af59e-dac0-4481-aed5-a8633428c58a,CORE134_SC2_LADDER,CH3,,[1*]CCc1nc2c(cc1CC[4*])nc1nc([3*])c([2*])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,[1*]CCc1nc2c(cc1CC[4*])nc1nc([3*])c([2*])cn12,CORE134_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.251,211.272,-1898859.195,-8.291986763,-0.001048262,-0.309780636,2.851746808,2.374581177,28.28833717,41.71707182,23.43086144,19.71707825,-2.982422643,1.016385623,4.465937305,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801,7352.407109,7352.407109,1,CORE134_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.166022772,16.2066079,8.4e-13,2624.893316,2624.346063,5.77e-10,5.77e-10,1733091860.0,1733452444.0,-3.24e-05,-1.08e-05,0,1.149071972,0.060810135,2,1.6718933160951366,3.723850113194872,2.9442992324035924,GAFF2_mod
babd1a3f-6db1-4a51-ab3d-19acfe2b5ef2,CORE93_SC6_LADDER,CH3,,[1*]CCCCCCc1c(CCCCCC[4*])nn2cc3nc([3*])c([2*])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,[1*]CCCCCCc1c(CCCCCC[4*])nn2cc3nc([3*])c([2*])cc3nc12,CORE93_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,334.467,345.488,-2724963.277,-7.790254924,-0.540444143,-1.57802502,0.412095545,-0.580687696,43.70883594,43.35796072,55.38488165,32.38366544,-5.507787034,4.047317087,-5.024816894,18,10,922/922/922/922/922/922/922/922/922/922,922,0,6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981/6038.530109277981,6038.530109,6038.530109,1,CORE93_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.086428235,18.46384776,1.05e-12,3234.744468,3157.527515,2.8e-10,2.73e-10,3582317845.0,3669611742.0,0.000279037,9.3e-05,0,1.127343969,0.122924271,6,1.6352182119152445,1.7312376793036348,2.8012825695792896,GAFF2_mod
11c79f7a-01e1-4128-8abd-06bd38780508,CORE94_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2cc3cc([3*])c([2*])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,[1*]Cc1c(C[4*])oc2cc3cc([3*])c([2*])nc3cc12,CORE94_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,193.205,182.096,-1660210.398,-7.950402942,0.385931644,-1.549056232,0.935735946,-0.790142053,25.38320315,38.45656201,18.31343187,19.37961557,-3.20407083,-0.940982462,-5.193962898,40,10,884/884/884/884/884/884/884/884/884/884,884,0,7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045/7746.324109278045,7746.324109,7746.324109,1,CORE94_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.168023207,16.27225882,7.79e-14,2568.917038,2554.19999,3.44e-10,3.42e-10,2904732139.0,2921477452.0,0.000140191,4.67e-05,0,1.080169833,0.077588956,1,1.7013915626916893,1.9747155325397143,2.974903082598469,GAFF2_mod
639be732-eb64-4a91-9fa0-d7ca86d9dcea,CORE43_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]n2cc([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]n2cc([3*])c([2*])c12,CORE43_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,130.15,132.088,-1104158.742,-7.184854661,2.2026874,-2.636403502,-0.586891491,-0.940303812,16.35730977,21.34999601,17.18947618,10.53245713,0.233933217,-0.034356072,0.352630651,52,10,836/836/836/836/836/836/836/836/836/836,836,0,6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009/6785.924109278009,6785.924109,6785.924109,1,CORE43_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.234068654,13.37764928,4.37e-13,2847.093415,2831.961369,2.61e-10,2.6e-10,3833147259.0,3853621490.0,0.000127348,4.24e-05,0,1.219391441,0.089929891,1,1.7111617238355763,2.859936416500863,3.147465886119941,GAFF2_mod
1f861351-bfdb-4753-b74e-ddd7ebff0f2e,CORE25_SC4_LADDER,CH3,,[1*]CCCCc1cc2cc([2*])c([3*])nc2nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2cc([2*])c([3*])nc2nc1CCCC[4*],CORE25_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.334,252.784,-1924182.361,-9.036130773,0.271222219,-2.433394015,2.584148486,-1.093793737,30.89332888,34.45956848,35.82178612,22.39863204,6.350620512,0.044385663,-3.22882079,25,10,904/904/904/904/904/904/904/904/904/904,904,0,5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987,5976.474109,5976.474109,1,CORE25_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.023694062,20.81630419,5.13e-13,3478.903515,3307.81231,3.56e-10,3.38e-10,2809783289.0,2955107939.0,0.000455422,0.000151807,0,1.124861282,0.066738435,4,1.5841132265025941,3.7142448181338747,2.634275996380459,GAFF2_mod
d44045ca-5f8e-4b59-b2b4-32c32c13f451,CORE13_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])oc2cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])oc2cc([3*])c([2*])nc12,CORE13_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,227.307,239.44,-1876231.45,-8.437428355,1.022081854,1.290509014,0.356426125,0.636745276,27.76842931,29.66075449,32.08924093,21.55529251,2.171811633,2.29836356,-1.567485848,27,10,922/922/922/922/922/922/922/922/922/922,922,0,6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989/6155.413109277989,6155.413109,6155.413109,1,CORE13_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.052542585,15.21885828,3.91e-13,3562.774563,3376.789654,4.08e-10,3.86e-10,2457087937.0,2591470273.0,0.000514446,0.000171482,0,1.050364188,0.064347414,4,1.5621098968309388,1.4825308240660913,2.4905515177771664,GAFF2_mod
0c01f301-f19b-4a50-9505-a6f613d54214,CORE146_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])Cn1nc([3*])c([2*])c1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2c(cc1C[4*])Cn1nc([3*])c([2*])c1C2,CORE146_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,194.237,191.792,-1611169.548,-8.790988868,1.714209349,-2.997975291,0.923449338,-1.425435575,24.09500432,32.70650593,21.90395839,17.67454865,0.141328003,0.722380191,-3.990879281,35,10,879/879/879/879/879/879/879/879/879/879,879,0,6816.419109278016/6816.419109278016/6816.419109278016/6816.419109278016/6816.419109278016/6816.419109278016/6816.419109278016/6816.419109278016/6816.419109278016/6816.419109278016,6816.419109,6816.419109,1,CORE146_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.14330527,17.61533338,3.53e-13,2901.770279,2861.628742,3.63e-10,3.58e-10,2753368778.0,2791927835.0,0.000235396,7.85e-05,0,1.09704723,0.031407681,1,1.6343747492701821,3.4456466887617414,2.7682280510519703,GAFF2_mod
641ffb9a-dcde-49b1-8faf-529299acd5f7,CORE131_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])oc2[nH]c3oc([3*])c([2*])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,[1*]Cc1c(C[4*])oc2[nH]c3oc([3*])c([2*])c3c12,CORE131_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.155,154.032,-1554130.447,-7.492555667,2.84481425,0.558302523,0.225978501,-0.370695118,18.56845367,24.9928889,18.81218264,11.90028947,1.610250758,2.587397816,0.779361412,47,10,850/850/850/850/850/850/850/850/850/850,850,0,8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037/8062.409109278037,8062.409109,8062.409109,1,CORE131_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.303377643,12.72552075,2.55e-12,2993.511702,2768.571138,1.12e-09,1.03e-09,900551649.6,970335031.8,-0.001023614,-0.000341205,0,1.383687901,0.069327673,1,1.6319961086012555,0.7072360713449268,3.047099199489641,GAFF2_mod
fc6f25f2-fc8b-48de-9d64-8fd17c4e10ee,CORE103_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])cn1cc([3*])c([2*])cc21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2c(cc1C[4*])cn1cc([3*])c([2*])cc21,CORE103_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,191.233,189.672,-1565844.814,-6.767822735,1.148894601,1.226443397,-0.073813455,-0.130407317,27.95080771,42.86674694,23.83470419,17.15097201,3.749029131,0.06057495,5.203583398,37,10,892/892/892/892/892/892/892/892/892/892,892,0,7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036/7093.745109278036,7093.745109,7093.745109,1,CORE103_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.17234239,16.33144252,3.45e-13,2794.920161,2784.857187,2.74e-10,2.73e-10,3651166534.0,3664337812.0,0.00010383,3.46e-05,0,1.192577027,0.062741172,1,1.8121611075451916,1.2355637986405539,3.4765049066994154,GAFF2_mod
66ee7803-bfca-4bfa-8253-0198d32ede4e,CORE29_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nc2cc([3*])c([2*])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,[1*]Cc1c(C[4*])nc2cc([3*])c([2*])cn12,CORE29_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,142.161,141.752,-1204422.943,-7.830565219,1.157417315,0.633267233,-2.916140254,1.077362409,18.11275726,24.83772813,17.82855129,11.67199234,-0.745313811,0.647547209,-2.611532982,50,10,854/854/854/854/854/854/854/854/854/854,854,0,7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802/7126.17410927802,7126.174109,7126.174109,1,CORE29_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.21930073,15.60191632,2.09e-13,2866.723119,2856.147951,2.76e-10,2.75e-10,3632343710.0,3646810193.0,8.97e-05,2.99e-05,0,1.154800002,0.057621975,1,1.7126723837437707,3.1726347299550484,3.0880466960385697,GAFF2_mod
c085d574-aab9-4ac9-ad7e-c1abf321e98f,CORE19_SC3_LADDER,CH3,,[1*]CCCc1c(CCC[4*])[nH]c2cc([3*])c([2*])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,[1*]CCCc1c(CCC[4*])[nH]c2cc([3*])c([2*])nc12,CORE19_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,198.269,208.36,-1617534.752,-7.967685952,1.309821807,2.794829607,-1.686714074,-2.011795695,25.23459737,30.62339042,23.93123086,21.14917084,2.869763618,-0.109549127,4.525667918,31,10,903/903/903/903/903/903/903/903/903/903,903,0,6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991/6164.463109277991,6164.463109,6164.463109,1,CORE19_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.057106762,13.87340508,1.69e-13,3141.833728,3108.678918,3.53e-10,3.49e-10,2837837703.0,2868067608.0,0.000202923,6.76e-05,0,1.306593214,0.031701152,3,1.5941336435329405,3.834501117226853,2.8478552874436085,GAFF2_mod
66d6ccfb-9eaf-49e2-a9ed-f9b57b042709,CORE170_SC1_LADDER,CH3,,[1*]Cc1cc2c(cc1C[4*])Cc1cc([3*])c([2*])cc1C2,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2c(cc1C[4*])Cc1cc([3*])c([2*])cc1C2,CORE170_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,204.272,210.664,-1627066.22,-8.50335749,1.78760656,0.638908251,-0.112721789,-0.151556837,27.32770504,36.62709299,22.74423747,22.61178466,-0.265479521,-0.785013677,-4.919473761,32,10,900/900/900/900/900/900/900/900/900/900,900,0,6554.828109278024/6554.828109278024/6554.828109278024/6554.828109278024/6554.828109278024/6554.828109278024/6554.828109278024/6554.828109278024/6554.828109278024/6554.828109278024,6554.828109,6554.828109,1,CORE170_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.059967157,36.52903223,2.02e-13,3020.865813,2991.940357,3.33e-10,3.3e-10,3005935800.0,3035032930.0,0.000184181,6.14e-05,0,1.034326665,0.130425092,1,1.6342454980086492,0.6662427708821194,2.7050850127615376,GAFF2_mod
3a193630-8d34-40fb-a28e-61d345c555e3,CORE41_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])nn2cc([3*])c([2*])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,[1*]Cc1c(C[4*])nn2cc([3*])c([2*])nc12,CORE41_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.149,138.048,-1246502.5,-8.157788426,0.686875102,1.228656956,-0.508690441,0.028479307,17.36386005,24.61288504,16.89067547,10.58801963,0.433330485,-1.03765827,-1.465962349,52,10,836/836/836/836/836/836/836/836/836/836,836,0,7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015/7461.872109278015,7461.872109,7461.872109,1,CORE41_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.16583933,13.43870778,1.08e-13,2630.09719,2618.577318,2.42e-10,2.41e-10,4131776231.0,4149945085.0,0.00010392,3.46e-05,0,1.072179923,0.046833023,1,1.632069526605366,1.3301033611036253,2.735830862673863,GAFF2_mod
5c6ecd61-0449-475a-97d6-3a96108de644,CORE52_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])OC2CC([3*])C([2*])CC21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C(CC[4*])OC2CC([3*])C([2*])CC21,CORE52_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,178.275,199.664,-1433677.2,-9.437061924,2.715802788,-0.143178252,1.492066196,-0.331110811,20.53804074,22.63027321,20.507745,18.47610401,0.152222609,-0.428304475,1.035978888,29,10,903/903/903/903/903/903/903/903/903/903,903,0,5188.099109277964/5188.099109277964/5188.099109277964/5188.099109277964/5188.099109277964/5188.099109277964/5188.099109277964/5188.099109277964/5188.099109277964/5188.099109277964,5188.099109,5188.099109,1,CORE52_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.010314932,23.98775843,8.55e-13,3851.427924,3760.948412,3.43e-10,3.35e-10,2928544109.0,2998055485.0,0.000322155,0.000107385,0,1.078965886,0.070329561,2,1.4989734408057962,1.5350556713854921,2.325887262241168,GAFF2_mod
2390ace0-5a7d-4b91-9c8d-982850bbb8f0,CORE39_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])[nH]c2nc([3*])c([2*])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,[1*]Cc1c(C[4*])[nH]c2nc([3*])c([2*])nc12,CORE39_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.149,137.312,-1246573.246,-8.300820648,0.829916837,-2.180329218,-1.663792288,-0.538534887,17.38151566,23.39620852,15.59519347,13.15314499,3.041908486,-2.063755186,3.079402594,52,10,836/836/836/836/836/836/836/836/836/836,836,0,7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014/7461.872109278014,7461.872109,7461.872109,1,CORE39_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.256583832,13.9934005,2.83e-13,2509.9076,2491.601789,2.27e-10,2.25e-10,4406067388.0,4438428090.0,0.000131836,4.39e-05,0,1.576407678,0.050294513,1,1.6962110746664325,2.7950062792396135,3.4535396878210536,GAFF2_mod
4ccc6032-3b87-456d-af7f-3edc3ac5cf9f,CORE17_SC4_LADDER,CH3,,[1*]CCCCc1cc2nc([2*])c([3*])cc2nc1CCCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCCc1cc2nc([2*])c([3*])cc2nc1CCCC[4*],CORE17_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,238.334,252.792,-1924187.732,-9.00416666,0.318270688,0.171253585,-1.171661082,0.039488704,31.1616902,29.23462786,43.42930195,20.82114081,0.012932459,-1.179998567,-2.499939663,25,10,904/904/904/904/904/904/904/904/904/904,904,0,5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987/5976.474109277987,5976.474109,5976.474109,1,CORE17_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.021359967,18.56657317,3.11e-13,3359.865772,3329.18777,3.86e-10,3.83e-10,2589250996.0,2612896857.0,0.000193458,6.45e-05,0,1.045710032,0.076469153,4,1.5886951400661657,1.1847686859435316,2.5696622800698536,GAFF2_mod
f0fe041b-6a62-41c6-9db7-27368a7d30fe,CORE118_SC3_LADDER,CH3,,[1*]CCCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CCC[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCCc1cc2[nH]c3oc([2*])c([3*])c3c2cc1CCC[4*],CORE118_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,238.992,-1973123.844,-7.492180909,1.848104026,-0.272114061,-0.853981288,-0.369420448,30.0659329,39.7629223,29.6689475,20.7659289,-4.132273905,-0.072153651,3.01710807,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004,6662.580109,6662.580109,1,CORE118_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.124915885,13.50849487,4.47e-13,3041.579355,2995.655507,3.3e-10,3.25e-10,3115031147.0,3162079660.0,0.000237824,7.93e-05,0,1.266761831,0.047359773,3,1.6383059207205646,0.9694336335451599,2.950808120868057,GAFF2_mod
fc88c23b-cfe9-45e0-af8d-65d8234162ad,CORE75_SC2_LADDER,CH3,,[1*]CCC1C(CC[4*])CC2CC([3*])C([2*])CN21,1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]CCC1C(CC[4*])CC2CC([3*])C([2*])CN21,CORE75_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,177.291,203.288,-1381465.641,-8.002771904,2.839379147,0.171989232,-0.763012181,-0.40462289,21.44986092,24.01220241,22.1142657,18.22311464,0.134217012,0.162338695,-0.275030347,28,10,900/900/900/900/900/900/900/900/900/900,900,0,4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962/4982.272109277962,4982.272109,4982.272109,1,CORE75_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.0013149,20.96764288,5.9e-13,3851.761963,3801.639705,2.58e-10,2.54e-10,3891778631.0,3942727632.0,0.000206998,6.9e-05,0,1.034502939,0.062644265,2,1.5232376684719242,0.880617719212076,2.3547559336517834,GAFF2_mod
9ecce297-ca85-4979-aea6-ca84c32a0695,CORE138_SC0_LADDER,CH3,,[1*]C1=C([4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])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,[1*]C1=C([4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])N3)O1,CORE138_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,186.17,165.376,-1699462.962,-6.699244264,2.316569997,-0.430279421,-0.126333748,1.667688237,19.17569648,22.36956481,22.29813142,12.85939322,-0.106509317,1.223613315,0.772314457,43,10,864/864/864/864/864/864/864/864/864/864,864,0,8023.43410927802/8023.43410927802/8023.43410927802/8023.43410927802/8023.43410927802/8023.43410927802/8023.43410927802/8023.43410927802/8023.43410927802/8023.43410927802,8023.434109,8023.434109,1,CORE138_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.399943343,22.87919649,3.1e-14,2517.411482,2488.115422,2.57e-10,2.54e-10,3902266480.0,3948132791.0,0.000187258,6.24e-05,0,1.718173934,0.14110654,0,1.6477426409946556,1.726929255021175,3.433229744952042,GAFF2_mod
df2f3673-33cb-47a9-8284-5c190e7b317d,CORE2_SC0_LADDER,CH3,,[1*]c1nc([2*])c([3*])nc1[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]c1nc([2*])c([3*])nc1[4*],CORE2_SC0_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,76.058,75.176,-694335.3983,-9.697252586,0.695084728,1.58e-05,-8e-06,-6.69e-05,8.367796862,10.42652738,8.932937993,5.743925215,0.328151572,-1.006797843,-1.022273044,110,10,664/664/664/664/664/664/664/664/664/664,664,0,8384.504109278048/8384.504109278048/8384.504109278048/8384.504109278048/8384.504109278048/8384.504109278048/8384.504109278048/8384.504109278048/8384.504109278048/8384.504109278048,8384.504109,8384.504109,1,CORE2_SC0_LADDER_FUJIFILM_Misaki_Yonekawa1,1.365942397,20.44162593,1.8e-12,2213.732514,2177.745474,3.39e-10,3.33e-10,2962607573.0,3013597919.0,0.000218675,7.29e-05,0,1.084861197,0.15633745,0,1.6827327637141893,6.920440737409721e-05,2.9164507510771935,GAFF2_mod
0dc35848-5d05-4732-bb50-a73d7ccd89db,CORE126_SC6_LADDER,CH3,,[1*]CCCCCCc1cc2c(nc1CCCCCC[4*])nc1[nH]c([3*])c([2*])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,[1*]CCCCCCc1cc2c(nc1CCCCCC[4*])nc1[nH]c([3*])c([2*])n12,CORE126_SC6_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,322.456,334.136,-2624912.991,-7.803746663,1.444054948,-4.981588808,2.081128815,0.821675651,40.19497866,38.96467684,50.84155937,30.77869978,-6.59498579,-2.417650216,-0.925979411,19,10,954/954/954/954/954/954/954/954/954/954,954,0,6144.788109277977/6144.788109277977/6144.788109277977/6144.788109277977/6144.788109277977/6144.788109277977/6144.788109277977/6144.788109277977/6144.788109277977/6144.788109277977,6144.788109,6144.788109,1,CORE126_SC6_LADDER_FUJIFILM_Misaki_Yonekawa1,1.090830258,14.73462512,8.83e-13,3726.642019,3502.373863,2.84e-10,2.67e-10,3522512417.0,3747372290.0,0.000479807,0.000159936,0,1.152414578,0.076230199,6,1.6019461590004502,5.460995794913272,2.718646074336296,GAFF2_mod
d5065924-c177-417e-8840-737701060055,CORE138_SC2_LADDER,CH3,,[1*]CCC1=C(CC[4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])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,[1*]CCC1=C(CC[4*])OC2=C(CC3=C(C2)NC([3*])=C([2*])N3)O1,CORE138_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,242.278,231.512,-2112594.239,-6.652136322,2.486712519,0.787668532,-0.489641428,-2.315996091,26.83031342,30.19465146,30.62569958,19.67058921,0.361878976,1.612008355,-2.307805074,28,10,900/900/900/900/900/900/900/900/900/900,900,0,6801.908109277993/6801.908109277993/6801.908109277993/6801.908109277993/6801.908109277993/6801.908109277993/6801.908109277993/6801.908109277993/6801.908109277993/6801.908109277993,6801.908109,6801.908109,1,CORE138_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.189464581,22.36307076,1.44e-12,2896.868802,2896.572442,7.03e-10,7.03e-10,1431146838.0,1431291793.0,-2.81e-05,-9.37e-06,0,1.379907887,0.060336013,2,1.5788901035770584,2.49479625176971,2.8728018461735747,GAFF2_mod
f4e6a825-3fe5-406f-a9d1-2547d92529d5,CORE130_SC1_LADDER,CH3,,[1*]Cc1cc2c(nc1C[4*])nc1oc([3*])c([2*])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,[1*]Cc1cc2c(nc1C[4*])nc1oc([3*])c([2*])n12,CORE130_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,183.17,163.872,-1644314.216,-8.387524939,1.279807512,1.106715841,6.133525539,0.503918023,21.02229366,31.01961322,19.78947503,12.25779271,0.302339312,-2.555904084,0.809682906,45,10,859/859/859/859/859/859/859/859/859/859,859,0,8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025/8260.774109278025,8260.774109,8260.774109,1,CORE130_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.290949416,14.12609234,3.18e-15,2402.803825,2391.307238,2.73e-10,2.72e-10,3659167307.0,3676757371.0,0.000116131,3.87e-05,0,1.263269431,0.03636174,1,1.6704415531734138,6.25291043148627,3.0536444135684073,GAFF2_mod
17cb8c4e-67bd-4cfa-898c-bc416b9d2318,CORE37_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])cc2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])cc2cc([3*])c([2*])cn12,CORE37_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,169.227,179.72,-1368793.405,-7.180589901,1.400557613,0.062254969,1.1299279,0.033853265,22.76751682,30.36255031,23.15858291,14.78141723,1.14250693,0.234208986,0.383496411,37,10,892/892/892/892/892/892/892/892/892/892,892,0,6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004/6279.523109278004,6279.523109,6279.523109,1,CORE37_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.065549511,14.01070904,2.43e-13,3070.904231,3060.906327,3.24e-10,3.22e-10,3090955401.0,3101053445.0,0.000105329,3.51e-05,0,1.037067032,0.053491711,2,1.6429961967555329,1.132147863096849,2.7365035345531457,GAFF2_mod
a74b48c2-c230-4a3f-9345-c888de23c39c,CORE157_SC1_LADDER,CH3,,[1*]Cc1cc2[nH]c3oc([2*])c([3*])c3c2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2[nH]c3oc([2*])c([3*])c3c2cc1C[4*],CORE157_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,171.416,-1560033.433,-7.472645512,1.978779905,-0.229253234,1.02394566,-0.028883217,22.60656447,33.30473619,21.65172741,12.86322979,0.535076492,-1.499036609,-0.578569605,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037,7447.078109,7447.078109,1,CORE157_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.266404437,12.69962616,7.45e-13,2640.662708,2616.230235,2.45e-10,2.43e-10,4093663524.0,4132333573.0,0.000155919,5.2e-05,0,1.386323098,0.124888381,1,1.7286113152832345,1.0496932886117563,3.3744201773252342,GAFF2_mod
8691fc1e-a026-4257-a53b-6843521f20eb,CORE119_SC1_LADDER,CH3,,[1*]Cc1cc2oc3[nH]c([2*])c([3*])c3c2cc1C[4*],1,,1000,10,0.05,300,1,atactic,,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,0.3.0b4,False,False,[1*]Cc1cc2oc3[nH]c([2*])c([3*])c3c2cc1C[4*],CORE119_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.194,171.624,-1560042.21,-7.532117557,1.933335987,1.153431545,-0.615268765,0.038899231,22.60788539,33.55769916,21.37166658,12.89429042,0.631814736,-0.580675797,-0.94053195,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037/7447.078109278037,7447.078109,7447.078109,1,CORE119_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.245857136,12.22164372,1.17e-12,2689.166224,2676.698985,2.75e-10,2.74e-10,3722833183.0,3742749973.0,0.000100029,3.33e-05,0,1.344929793,0.123455753,1,1.7132485042787367,1.3078505772289521,3.2801502304133283,GAFF2_mod
10ec4a8e-b2e3-41be-bf1d-56419e48a6ae,CORE154_SC5_LADDER,CH3,,[1*]CCCCCc1nc2c(cc1CCCCC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCCCCc1nc2c(cc1CCCCC[4*])[nH]c1nc([3*])c([2*])nc12,CORE154_SC5_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,306.413,311.176,-2518510.452,-8.463660443,0.235760474,-1.654833315,-2.920978216,-1.42410547,39.88927173,58.49932674,35.59233788,25.57615057,-0.029525124,0.506406133,3.136287129,21,10,949/949/949/949/949/949/949/949/949/949,949,0,6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985/6452.797109277985,6452.797109,6452.797109,1,CORE154_SC5_LADDER_FUJIFILM_Misaki_Yonekawa1,1.079972338,17.55783346,4.59e-13,3337.103937,3291.750265,3.25e-10,3.2e-10,3085820664.0,3128329829.0,0.00023014,7.67e-05,0,1.162929077,0.113043806,5,1.627466356518665,3.646733254361272,2.8115758186001383,GAFF2_mod
e145873a-1323-4254-a0f5-55393c6cef37,CORE160_SC3_LADDER,CH3,,[1*]CCCc1[nH]c2c(cc1CCC[4*])oc1cc([3*])c([2*])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,[1*]CCCc1[nH]c2c(cc1CCC[4*])oc1cc([3*])c([2*])c12,CORE160_SC3_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,237.302,239.232,-1973028.51,-6.973749936,0.493618885,-5.729335373,3.422586134,0.566552466,33.27426537,47.85453073,27.74299924,24.22526614,-6.7544853,5.136085503,2.583801123,28,10,928/928/928/928/928/928/928/928/928/928,928,0,6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004/6662.580109278004,6662.580109,6662.580109,1,CORE160_SC3_LADDER_FUJIFILM_Misaki_Yonekawa1,1.10384386,14.07952503,1.23e-12,3162.914054,2991.489413,6.19e-10,5.85e-10,1622284579.0,1714938901.0,0.000624452,0.000208151,0,1.304192072,0.072045951,3,1.709263666612563,6.69778779580906,3.225774354001823,GAFF2_mod
65ce91cf-830a-4fa1-9150-3dc7cbd4e1d0,CORE124_SC1_LADDER,CH3,,[1*]Cc1nc2c(cc1C[4*])[nH]c1[nH]c([3*])c([2*])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,[1*]Cc1nc2c(cc1C[4*])[nH]c1[nH]c([3*])c([2*])c12,CORE124_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,181.198,170.768,-1550022.994,-7.471090548,1.748858589,-1.697678557,-4.375609401,0.043474399,22.89011811,34.25150019,21.40450068,13.01435347,-0.173392681,-0.49967079,1.159765425,41,10,865/865/865/865/865/865/865/865/865/865,865,0,7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022/7447.242109278022,7447.242109,7447.242109,1,CORE124_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.291869291,14.44365529,4.9e-13,2725.180034,2722.279364,1.83e-10,1.82e-10,5482302977.0,5488154600.0,4.76e-05,1.59e-05,0,1.512005838,0.04503863,1,1.76045670045616,4.693608434497449,3.6112136321809896,GAFF2_mod
bc182026-20ee-43ae-96d9-59ad3620df51,CORE99_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nc2nc3nc([3*])c([2*])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,[1*]CCc1c(CC[4*])nc2nc3nc([3*])c([2*])cc3cn12,CORE99_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,222.251,211.36,-1898813.451,-7.914344799,-0.541911161,-1.100460994,-6.548077414,2.678148288,29.45010783,43.27316121,27.13498445,17.94217783,-6.137757248,-3.221552396,-2.734639143,33,10,895/895/895/895/895/895/895/895/895/895,895,0,7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801/7352.40710927801,7352.407109,7352.407109,1,CORE99_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.164288394,17.11778253,2.81e-13,2747.756658,2694.996389,3.6e-10,3.53e-10,2775477503.0,2829910218.0,0.000270493,9.02e-05,0,1.768634858,0.036298153,2,1.7062761108301476,7.159665527911882,3.680013024389654,GAFF2_mod
b4110c46-b775-440b-918f-8048f98ccdaa,CORE36_SC2_LADDER,CH3,,[1*]CCc1c(CC[4*])nc2cc([3*])c([2*])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,[1*]CCc1c(CC[4*])nc2cc([3*])c([2*])nn12,CORE36_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,171.203,171.512,-1453045.871,-8.167212021,0.476832199,-1.648830787,0.608042492,0.425097054,21.24263704,24.66526851,24.52813065,14.53451194,-3.911443626,-1.891810125,-1.458154192,40,10,884/884/884/884/884/884/884/884/884/884,884,0,6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998/6866.244109277998,6866.244109,6866.244109,1,CORE36_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.104299219,14.39984023,1.31e-12,2955.711682,2848.849531,6.24e-10,5.98e-10,1746434870.0,1800306242.0,0.000485513,0.000161838,0,1.075792628,0.043368237,2,1.6076780221425768,1.8080559011148105,2.660421250880268,GAFF2_mod
8ebc0f8f-50f8-49d2-b537-96e373b41f39,CORE31_SC1_LADDER,CH3,,[1*]Cc1c(C[4*])cc2nc([3*])c([2*])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,[1*]Cc1c(C[4*])cc2nc([3*])c([2*])nn12,CORE31_SC1_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,143.149,137.976,-1246445.261,-7.841105692,0.267693978,-0.250468242,1.230547377,-0.157390129,17.98241876,26.15027229,17.4185583,10.37842569,1.087487296,-0.367992523,-0.934948144,52,10,836/836/836/836/836/836/836/836/836/836,836,0,7461.872109278013/7461.872109278013/7461.872109278013/7461.872109278013/7461.872109278013/7461.872109278013/7461.872109278013/7461.872109278013/7461.872109278013/7461.872109278013,7461.872109,7461.872109,1,CORE31_SC1_LADDER_FUJIFILM_Misaki_Yonekawa1,1.238160039,14.42709312,6.47e-14,2598.222739,2574.143592,3.9e-10,3.87e-10,2563807002.0,2587749798.0,0.00019672,6.56e-05,0,1.057326768,0.03127511,1,1.7137883154441724,1.2656037452531448,2.9943971581529745,GAFF2_mod
40dfb498-191c-4056-bc23-330132894108,CORE91_SC4_LADDER,CH3,,[1*]CCCCc1c(CCCC[4*])[nH]c2cc3cc([3*])c([2*])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,[1*]CCCCc1c(CCCC[4*])[nH]c2cc3cc([3*])c([2*])nc3nc12,CORE91_SC4_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,277.371,281.72,-2269827.215,-7.901973476,0.198475414,5.640194797,-0.490041351,-2.072214083,36.57388291,38.42382249,46.89090957,24.40691668,-7.317756353,-2.050554198,-3.412561893,23,10,924/924/924/924/924/924/924/924/924/924,924,0,6397.657109277992/6397.657109277992/6397.657109277992/6397.657109277992/6397.657109277992/6397.657109277992/6397.657109277992/6397.657109277992/6397.657109277992/6397.657109277992,6397.657109,6397.657109,1,CORE91_SC4_LADDER_FUJIFILM_Misaki_Yonekawa1,1.066249679,15.61201817,3.7e-13,3240.342148,3216.593525,2.89e-10,2.87e-10,3456857302.0,3482382563.0,0.000156141,5.2e-05,0,1.256336627,0.038716297,4,1.6274796922558858,6.028765137205074,2.9050267757053128,GAFF2_mod
260deec0-2c3a-4b19-bffd-1da9859e7acf,CORE159_SC2_LADDER,CH3,,[1*]CCc1cc2c(cc1CC[4*])[nH]c1nc([3*])c([2*])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,[1*]CCc1cc2c(cc1CC[4*])[nH]c1nc([3*])c([2*])n12,CORE159_SC2_LADDER,1,wb97m-d3bj,RESP,,3.8.12,0.3.0b4_cl2,2022.09.5,1.6.1,,209.252,204.704,-1756598.034,-7.788147421,1.457622188,-3.505501595,0.21781083,-0.167980284,26.26941577,36.88111035,25.15551049,16.77162647,-0.247419927,1.247560563,1.400691843,33,10,895/895/895/895/895/895/895/895/895/895,895,0,6923.4401092780045/6923.4401092780045/6923.4401092780045/6923.4401092780045/6923.4401092780045/6923.4401092780045/6923.4401092780045/6923.4401092780045/6923.4401092780045/6923.4401092780045,6923.440109,6923.440109,1,CORE159_SC2_LADDER_FUJIFILM_Misaki_Yonekawa1,1.180159168,12.88307395,5.99e-13,2968.362393,2938.730709,3.54e-10,3.5e-10,2827235280.0,2855676805.0,0.000202228,6.74e-05,0,1.171498523,0.031615908,2,1.6704147622591854,3.5162764916919653,2.961784000973411,GAFF2_mod