Unnamed: 0 int64 | MaxAbsEStateIndex float64 | MaxEStateIndex float64 | MinAbsEStateIndex float64 | MinEStateIndex float64 | qed float64 | MolWt float64 | HeavyAtomMolWt float64 | ExactMolWt float64 | NumValenceElectrons int64 | NumRadicalElectrons int64 | MaxPartialCharge float64 | MinPartialCharge float64 | MaxAbsPartialCharge float64 | MinAbsPartialCharge float64 | FpDensityMorgan1 float64 | FpDensityMorgan2 float64 | FpDensityMorgan3 float64 | BCUT2D_MWHI float64 | BCUT2D_MWLOW float64 | BCUT2D_CHGHI float64 | BCUT2D_CHGLO float64 | BCUT2D_LOGPHI float64 | BCUT2D_LOGPLOW float64 | BCUT2D_MRHI float64 | BCUT2D_MRLOW float64 | AvgIpc float64 | BalabanJ float64 | BertzCT float64 | Chi0 float64 | Chi0n float64 | Chi0v float64 | Chi1 float64 | Chi1n float64 | Chi1v float64 | Chi2n float64 | Chi2v float64 | Chi3n float64 | Chi3v float64 | Chi4n float64 | Chi4v float64 | HallKierAlpha float64 | Ipc float64 | Kappa1 float64 | Kappa2 float64 | Kappa3 float64 | LabuteASA float64 | PEOE_VSA1 float64 | PEOE_VSA10 float64 | PEOE_VSA11 float64 | PEOE_VSA12 float64 | PEOE_VSA13 float64 | PEOE_VSA14 float64 | PEOE_VSA2 float64 | PEOE_VSA3 float64 | PEOE_VSA4 float64 | PEOE_VSA5 float64 | PEOE_VSA6 float64 | PEOE_VSA7 float64 | PEOE_VSA8 float64 | PEOE_VSA9 float64 | SMR_VSA1 float64 | SMR_VSA10 float64 | SMR_VSA2 float64 | SMR_VSA3 float64 | SMR_VSA4 float64 | SMR_VSA5 float64 | SMR_VSA6 float64 | SMR_VSA7 float64 | SMR_VSA8 float64 | SMR_VSA9 float64 | SlogP_VSA1 float64 | SlogP_VSA10 float64 | SlogP_VSA11 float64 | SlogP_VSA12 float64 | SlogP_VSA2 float64 | SlogP_VSA3 float64 | SlogP_VSA4 float64 | SlogP_VSA5 float64 | SlogP_VSA6 float64 | SlogP_VSA7 float64 | SlogP_VSA8 float64 | SlogP_VSA9 float64 | TPSA float64 | EState_VSA1 float64 | EState_VSA10 float64 | EState_VSA11 float64 | EState_VSA2 float64 | EState_VSA3 float64 | EState_VSA4 float64 | EState_VSA5 float64 | EState_VSA6 float64 | EState_VSA7 float64 | EState_VSA8 float64 | EState_VSA9 float64 | VSA_EState1 float64 | VSA_EState10 float64 | VSA_EState2 float64 | VSA_EState3 float64 | VSA_EState4 float64 | VSA_EState5 float64 | VSA_EState6 float64 | VSA_EState7 float64 | VSA_EState8 float64 | VSA_EState9 float64 | FractionCSP3 float64 | HeavyAtomCount int64 | NHOHCount int64 | NOCount int64 | NumAliphaticCarbocycles int64 | NumAliphaticHeterocycles int64 | NumAliphaticRings int64 | NumAromaticCarbocycles int64 | NumAromaticHeterocycles int64 | NumAromaticRings int64 | NumHAcceptors int64 | NumHDonors int64 | NumHeteroatoms int64 | NumRotatableBonds int64 | NumSaturatedCarbocycles int64 | NumSaturatedHeterocycles int64 | NumSaturatedRings int64 | RingCount int64 | MolLogP float64 | MolMR float64 | fr_Al_COO int64 | fr_Al_OH int64 | fr_Al_OH_noTert int64 | fr_ArN int64 | fr_Ar_COO int64 | fr_Ar_N int64 | fr_Ar_NH int64 | fr_Ar_OH int64 | fr_COO int64 | fr_COO2 int64 | fr_C_O int64 | fr_C_O_noCOO int64 | fr_C_S int64 | fr_HOCCN int64 | fr_Imine int64 | fr_NH0 int64 | fr_NH1 int64 | fr_NH2 int64 | fr_N_O int64 | fr_Ndealkylation1 int64 | fr_Ndealkylation2 int64 | fr_Nhpyrrole int64 | fr_SH int64 | fr_aldehyde int64 | fr_alkyl_carbamate int64 | fr_alkyl_halide int64 | fr_allylic_oxid int64 | fr_amide int64 | fr_amidine int64 | fr_aniline int64 | fr_aryl_methyl int64 | fr_azide int64 | fr_azo int64 | fr_barbitur int64 | fr_benzene int64 | fr_benzodiazepine int64 | fr_bicyclic int64 | fr_diazo int64 | fr_dihydropyridine int64 | fr_epoxide int64 | fr_ester int64 | fr_ether int64 | fr_furan int64 | fr_guanido int64 | fr_halogen int64 | fr_hdrzine int64 | fr_hdrzone int64 | fr_imidazole int64 | fr_imide int64 | fr_isocyan int64 | fr_isothiocyan int64 | fr_ketone int64 | fr_ketone_Topliss int64 | fr_lactam int64 | fr_lactone int64 | fr_methoxy int64 | fr_morpholine int64 | fr_nitrile int64 | fr_nitro int64 | fr_nitro_arom int64 | fr_nitro_arom_nonortho int64 | fr_nitroso int64 | fr_oxazole int64 | fr_oxime int64 | fr_para_hydroxylation int64 | fr_phenol int64 | fr_phenol_noOrthoHbond int64 | fr_phos_acid int64 | fr_phos_ester int64 | fr_piperdine int64 | fr_piperzine int64 | fr_priamide int64 | fr_prisulfonamd int64 | fr_pyridine int64 | fr_quatN int64 | fr_sulfide int64 | fr_sulfonamd int64 | fr_sulfone int64 | fr_term_acetylene int64 | fr_tetrazole int64 | fr_thiazole int64 | fr_thiocyan int64 | fr_thiophene int64 | fr_unbrch_alkane int64 | fr_urea int64 | SMILE string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,000 | 12.562813 | 12.562813 | 0.034644 | -5.529678 | 0.082792 | 735.474 | 699.186 | 735.143138 | 266 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1.106383 | 1.765957 | 2.404255 | 31.270443 | 9.868618 | 2.499851 | -2.29558 | 2.608776 | -2.461342 | 7.607631 | -0.136563 | 3.507079 | 1.625115 | 1,569.895871 | 35.371668 | 25.050596 | 27.733877 | 21.661251 | 13.550712 | 18.071899 | 10.67287 | 14.908661 | 6.451496 | 9.551208 | 4.136902 | 6.96592 | -2.46 | 5,760,492,425.028379 | 38.982914 | 15.395207 | 10.765457 | 265.769006 | 50.890809 | 36.259886 | 17.692941 | 11.814359 | 0 | 23.468091 | 27.727416 | 28.64708 | 4.310631 | 0 | 13.847474 | 6.923737 | 24.925325 | 19.541084 | 75.689656 | 52.264192 | 0 | 30.152612 | 5.41499 | 57.8358 | 32.036944 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 23.468091 | 111.839238 | 45.902955 | 5.41499 | 33.419934 | 12.65464 | 0 | 11.163878 | 0 | 346.56 | 78.647792 | 53.07092 | 0 | 35.854498 | 6.544756 | 17.22174 | 13.847474 | 6.923737 | 0 | 34.419891 | 19.518025 | 61.641366 | 0 | 74.403846 | 26.043397 | 4.311749 | -1.309437 | 0 | -6.683681 | 2.536962 | -16.277534 | 0.666667 | 47 | 10 | 23 | 0 | 1 | 1 | 0 | 2 | 2 | 17 | 9 | 26 | 17 | 0 | 1 | 1 | 3 | -1.5752 | 155.3071 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
3,001 | 16.859063 | 16.859063 | 0.067556 | -1.980464 | 0.667213 | 392.467 | 363.235 | 392.199902 | 154 | 0 | 0.189906 | -0.389712 | 0.389712 | 0.189906 | 1.321429 | 2 | 2.642857 | 19.14766 | 9.443439 | 2.74982 | -2.621825 | 2.701617 | -2.690373 | 6.009344 | -0.21909 | 2.842931 | 1.837692 | 804.748825 | 20.698306 | 16.613088 | 16.613088 | 12.963233 | 10.142335 | 10.142335 | 9.749151 | 9.749151 | 8.791253 | 8.791253 | 7.261033 | 7.261033 | -1.37 | 1,500,075.636523 | 19.925309 | 5.832748 | 2.014264 | 163.871786 | 15.319582 | 12.207933 | 17.23525 | 0 | 0 | 0 | 9.589074 | 4.390415 | 0 | 0 | 25.496599 | 56.594876 | 16.747887 | 6.103966 | 29.299072 | 11.56649 | 0 | 0 | 28.583699 | 63.828275 | 6.606882 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 50.866731 | 9.589074 | 28.583699 | 46.454498 | 23.801165 | 0 | 0 | 0 | 94.83 | 52.429697 | 24.908657 | 4.390415 | 18.121973 | 24.835569 | 0 | 12.15204 | 26.847232 | 0 | 0 | 0 | 16.859063 | 0 | 24.380377 | 31.963442 | -5.169116 | -2.119134 | 0 | 4.439214 | 4.479486 | 0 | 0.727273 | 28 | 3 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 3 | 6 | 2 | 3 | 0 | 3 | 4 | 1.8957 | 99.9444 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C |
3,002 | 17.254708 | 17.254708 | 0.215647 | -4.569802 | 0.354311 | 576.639 | 543.375 | 576.182932 | 216 | 0 | 0.338106 | -0.45396 | 0.45396 | 0.338106 | 1.2 | 1.9 | 2.575 | 32.239785 | 9.44342 | 2.751724 | -2.621809 | 2.702441 | -2.690833 | 7.854268 | -0.219099 | 3.090265 | 1.40981 | 1,467.134352 | 29.465891 | 22.46373 | 23.280227 | 18.496727 | 13.31443 | 14.754493 | 12.170068 | 13.591605 | 10.349602 | 11.199254 | 8.248483 | 8.774917 | -2.73 | 428,347,188.439532 | 28.786281 | 9.137314 | 3.809912 | 231.403292 | 14.949918 | 5.601051 | 18.058887 | 5.783245 | 10.118127 | 5.969305 | 14.141824 | 9.184952 | 8.417797 | 0 | 31.562966 | 74.793977 | 16.747887 | 16.562901 | 46.694491 | 27.653922 | 0 | 0 | 28.583699 | 68.723759 | 6.606882 | 53.630085 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 64.700056 | 24.444064 | 28.583699 | 56.812487 | 52.962117 | 0 | 0 | 0 | 155.27 | 79.330519 | 37.567213 | 4.390415 | 17.767518 | 24.835569 | 12.132734 | 30.360794 | 20.771212 | 0 | 0 | 4.736863 | 54.448166 | 0 | 37.676765 | 23.389935 | -6.17067 | -3.862612 | 4.481126 | 3.640331 | 4.216761 | -4.569802 | 0.551724 | 40 | 3 | 9 | 4 | 0 | 4 | 1 | 0 | 1 | 8 | 3 | 11 | 5 | 3 | 0 | 3 | 5 | 3.0071 | 139.3977 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)O)O)C)O)F)C |
3,003 | 17.324437 | 17.324437 | 0.088484 | -2.021003 | 0.125066 | 630.882 | 571.41 | 630.429568 | 254 | 0 | 0.30572 | -0.457539 | 0.457539 | 0.30572 | 0.955556 | 1.533333 | 2.133333 | 19.147666 | 9.44342 | 2.751719 | -2.621813 | 2.702598 | -2.690831 | 6.009601 | -0.21952 | 3.202998 | 1.239153 | 1,131.274537 | 32.882258 | 28.381866 | 28.381866 | 21.35708 | 18.083691 | 18.083691 | 15.244361 | 15.244361 | 12.496352 | 12.496352 | 9.755846 | 9.755846 | -1.86 | 5,347,057,307.383514 | 35.98438 | 14.919847 | 6.770708 | 270.191693 | 14.949918 | 5.601051 | 18.058887 | 5.783245 | 0 | 5.969305 | 14.383612 | 4.390415 | 0 | 0 | 109.470196 | 63.015698 | 23.168709 | 6.103966 | 33.723944 | 17.535795 | 0 | 0 | 28.583699 | 160.643515 | 6.606882 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 51.729509 | 19.120475 | 28.583699 | 143.269738 | 23.801165 | 0 | 0 | 0 | 100.9 | 58.399002 | 24.596666 | 4.390415 | 24.542794 | 31.256391 | 12.841643 | 76.360256 | 26.847232 | 0 | 6.923737 | 4.736863 | 22.702481 | 0 | 38.217188 | 23.557739 | -5.36119 | -2.592886 | 0 | 20.39266 | 7.084008 | 0 | 0.815789 | 45 | 2 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 2 | 7 | 17 | 3 | 0 | 3 | 4 | 7.9279 | 174.1296 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)O |
3,004 | 16.986665 | 16.986665 | 0.223927 | -5.427753 | 0.572362 | 470.43 | 442.206 | 470.15168 | 178 | 0 | 0.190593 | -0.789862 | 0.789862 | 0.190593 | 1.34375 | 2 | 2.625 | 31.204463 | 9.443438 | 2.750675 | -2.622163 | 2.702661 | -2.690736 | 7.42769 | -0.340969 | 2.886812 | 1.741612 | 972.977632 | 23.905413 | 18.246081 | 19.140508 | 14.60968 | 10.845079 | 12.305673 | 10.311688 | 11.464314 | 9.001404 | 9.446732 | 7.388216 | 7.663584 | -1.22 | 6,987,743.855458 | 23.922068 | 7.13916 | 2.94928 | 185.329175 | 29.088673 | 12.207933 | 17.23525 | 0 | 0 | 0 | 9.589074 | 4.390415 | 0 | 0 | 25.496599 | 56.594876 | 16.747887 | 13.926664 | 43.068163 | 19.389187 | 0 | 0 | 28.583699 | 63.828275 | 6.606882 | 23.801165 | 0 | 0 | 9.786823 | 4.390415 | 0 | 7.822697 | 45.760204 | 18.67787 | 28.583699 | 46.454498 | 23.801165 | 0 | 0 | 0 | 147.02 | 66.1703 | 34.154001 | 4.390415 | 18.624888 | 18.414748 | 0 | 18.22806 | 20.771212 | 0 | 4.523747 | 0 | 31.992692 | 0 | 46.559533 | 22.762186 | -6.028148 | -3.05501 | 0 | 3.535396 | 3.799993 | -5.427753 | 0.727273 | 32 | 2 | 8 | 4 | 0 | 4 | 0 | 0 | 0 | 8 | 2 | 10 | 4 | 3 | 0 | 3 | 4 | 0.7487 | 106.4171 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C |
3,005 | 5.624427 | 5.624427 | 0.266111 | 0.266111 | 0.654216 | 135.21 | 122.106 | 135.104799 | 54 | 0 | 0.005086 | -0.327656 | 0.327656 | 0.005086 | 1.3 | 1.9 | 2.4 | 14.592882 | 10.090862 | 1.936975 | -2.024616 | 1.998311 | -2.169657 | 5.148525 | 0.738 | 1.881014 | 2.587287 | 179.179571 | 7.397341 | 6.248559 | 6.248559 | 4.787694 | 3.583169 | 3.583169 | 2.667007 | 2.667007 | 1.400502 | 1.400502 | 0.985878 | 0.985878 | -0.82 | 195.625462 | 7.288932 | 3.373794 | 2.193905 | 61.86612 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30.331835 | 18.90801 | 6.041841 | 0 | 0 | 0 | 0 | 0 | 5.733667 | 19.3864 | 0 | 35.895287 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 6.041841 | 6.420822 | 0 | 12.487189 | 30.331835 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 6.041841 | 0 | 6.420822 | 5.563451 | 0 | 25.122838 | 12.132734 | 5.733667 | 0 | 0 | 0 | 0 | 6.941557 | 0 | 10.564554 | 0.973056 | 2.020833 | 0 | 0.333333 | 10 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 2 | 0 | 0 | 0 | 1 | 1.5763 | 43.7954 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CC1=CC=CC=C1)N |
3,006 | 5.505058 | 5.505058 | 0.455903 | 0.455903 | 0.776132 | 271.404 | 246.204 | 271.193614 | 108 | 0 | 0.118675 | -0.496757 | 0.496757 | 0.118675 | 1.25 | 2.15 | 3 | 16.465305 | 9.521988 | 2.525003 | -2.581101 | 2.553709 | -2.59312 | 5.451492 | 0.002738 | 2.503197 | 1.878065 | 526.149549 | 13.742276 | 12.691961 | 12.691961 | 9.743149 | 8.121212 | 8.121212 | 7.033571 | 7.033571 | 6.321523 | 6.321523 | 5.302822 | 5.302822 | -1.02 | 65,310.91183 | 12.700482 | 4.48971 | 1.604792 | 121.666594 | 9.636773 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.90801 | 68.453258 | 11.456831 | 7.109798 | 4.736863 | 0 | 0 | 4.89991 | 5.917906 | 49.981761 | 20.702226 | 29.326004 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 31.643976 | 11.835812 | 5.917906 | 43.231011 | 18.199101 | 0 | 0 | 0 | 12.47 | 0 | 0 | 0 | 0 | 5.41499 | 17.709259 | 45.069686 | 18.236701 | 0 | 30.146683 | 4.736863 | 5.505058 | 0 | 2.626398 | 0 | 3.670162 | 1.911512 | 7.598277 | 8.22277 | 1.261723 | 4.120768 | 0.666667 | 20 | 0 | 2 | 2 | 1 | 3 | 1 | 0 | 1 | 2 | 0 | 2 | 1 | 1 | 1 | 2 | 4 | 3.3834 | 81.369 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC |
3,007 | 12.110938 | 12.110938 | 0.151736 | -3.068009 | 0.547613 | 182.17 | 170.074 | 182.086684 | 72 | 0 | 0.329163 | -0.479716 | 0.479716 | 0.329163 | 1.583333 | 2.083333 | 2.333333 | 19.279973 | 9.953072 | 2.424478 | -2.223714 | 2.182805 | -2.538927 | 5.785403 | -0.149667 | 1.988742 | 4.294404 | 165.627075 | 9.776021 | 6.464762 | 6.464762 | 5.447412 | 3.453319 | 3.453319 | 2.538444 | 2.538444 | 1.582153 | 1.582153 | 0.703955 | 0.703955 | -0.75 | 292.345023 | 11.25 | 4.318944 | 2.384201 | 68.53057 | 16.573862 | 0 | 5.538925 | 0 | 6.425445 | 5.969305 | 0 | 13.575367 | 0 | 0 | 0 | 19.3864 | 0 | 0 | 18.681895 | 5.969305 | 0 | 0 | 11.467335 | 24.806013 | 6.544756 | 0 | 0 | 0 | 11.467335 | 8.78083 | 0 | 0 | 29.584959 | 4.794537 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 89.34 | 17.933675 | 13.575367 | 0 | 19.3864 | 0 | 0 | 0 | 0 | 0 | 0 | 16.573862 | 24.221876 | 0 | 10.322752 | 8.383733 | 7.562124 | -1.688935 | 0 | -3.203287 | 0.151736 | 0 | 0.833333 | 12 | 5 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 6 | 5 | 0 | 0 | 0 | 0 | -0.2275 | 38.8466 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CC(C(F)F)(C(=O)O)N)CN |
3,008 | 9.467004 | 9.467004 | 0.084954 | 0.084954 | 0.498772 | 302.462 | 272.222 | 302.235814 | 122 | 0 | 0.068871 | -0.391655 | 0.391655 | 0.068871 | 1 | 1.727273 | 2.454545 | 16.250314 | 10.080685 | 2.036588 | -2.089307 | 2.229566 | -2.018827 | 5.859529 | 0.283183 | 3.006606 | 1.66678 | 547.358801 | 15.62311 | 13.827682 | 13.827682 | 10.846867 | 8.795825 | 8.795825 | 6.134041 | 6.134041 | 4.28433 | 4.28433 | 2.968856 | 2.968856 | -1.48 | 143,962.328182 | 16.88311 | 9.519513 | 5.059425 | 133.680687 | 15.407295 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 51.869489 | 30.183374 | 29.331911 | 6.606882 | 5.106527 | 16.590311 | 0 | 4.983979 | 0 | 64.897192 | 11.861545 | 29.959396 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 16.635262 | 6.606882 | 0 | 63.853762 | 24.395945 | 0 | 10.902925 | 0 | 48.05 | 0 | 5.106527 | 0 | 6.606882 | 0 | 28.698519 | 51.366573 | 0 | 12.263211 | 29.357238 | 0 | 0 | 0 | 3.218588 | 14.059635 | 3.170457 | 0 | 6.197789 | 12.666922 | 3.353274 | 0 | 0.578947 | 22 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 3 | 11 | 0 | 0 | 0 | 2 | 5.2128 | 95.3212 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | CCCCCCCCCCNC1=CC(=C2C=CNC2=C1)CO |
3,009 | 10.337901 | 10.337901 | 0.313179 | -0.678252 | 0.279016 | 306.49 | 272.218 | 306.25588 | 126 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.727273 | 1.227273 | 1.772727 | 16.365134 | 10.107206 | 1.947735 | -1.961205 | 2.059758 | -1.927584 | 5.660191 | -0.136653 | 2.498265 | 3.285022 | 326.598946 | 16.305272 | 14.304845 | 14.304845 | 10.770056 | 8.937881 | 8.937881 | 5.728027 | 5.728027 | 3.530108 | 3.530108 | 2.181894 | 2.181894 | -1.31 | 61,147.523799 | 20.69 | 17.740787 | 18.69 | 136.560098 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 69.063144 | 44.945751 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 83.973597 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 83.973597 | 36.456121 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 38.52493 | 32.104108 | 0 | 0 | 43.379858 | 5.106527 | 0 | 0 | 10.337901 | 8.517248 | 0 | -0.678252 | 0 | 26.25421 | 2.23556 | 0 | 0.65 | 22 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 15 | 0 | 0 | 0 | 0 | 6.4407 | 96.1338 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | CCCCCC=CCC=CCC=CCCCCCCC(=O)O |
3,010 | 13.544932 | 13.544932 | 0.054646 | -0.215454 | 0.404114 | 459.59 | 433.382 | 459.178062 | 168 | 0 | 0.261488 | -0.302366 | 0.302366 | 0.261488 | 1.030303 | 1.727273 | 2.454545 | 32.13346 | 9.881088 | 2.199006 | -2.299554 | 2.32112 | -2.33949 | 7.146207 | 0.259277 | 3.305621 | 1.336394 | 1,345.902871 | 22.785882 | 18.629595 | 19.446092 | 16.097357 | 11.310286 | 12.189939 | 8.479614 | 9.35263 | 6.453066 | 7.209667 | 4.669167 | 5.420425 | -3.09 | 57,812,304.008393 | 21.739874 | 9.413962 | 4.5395 | 196.210187 | 4.89991 | 5.817221 | 4.960873 | 0 | 5.559267 | 0 | 9.195232 | 9.374394 | 0 | 11.336786 | 48.037674 | 55.018944 | 42.468555 | 0 | 4.390415 | 21.870763 | 0 | 14.284583 | 0 | 26.186202 | 19.634269 | 110.302622 | 0 | 0 | 5.559267 | 4.390415 | 0 | 11.336786 | 33.918852 | 6.420822 | 12.740958 | 35.225926 | 76.541852 | 0 | 10.533977 | 0 | 37.61 | 0 | 9.184952 | 0 | 11.376488 | 6.420822 | 54.257616 | 40.179181 | 10.597538 | 42.635635 | 22.016622 | 0 | 15.196596 | 1.485993 | 20.618451 | 1.899698 | 6.555146 | -0.215454 | 17.193599 | 4.42914 | 4.670165 | 0 | 0.259259 | 33 | 0 | 4 | 0 | 1 | 1 | 2 | 2 | 4 | 5 | 0 | 6 | 5 | 0 | 1 | 1 | 5 | 5.34392 | 132.318 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=CC=C4)C5=CC=C(C=C5)F)CC3 |
3,011 | 13.560284 | 13.560284 | 0.075833 | -0.283327 | 0.294644 | 489.591 | 464.391 | 489.16864 | 178 | 0 | 0.261569 | -0.300925 | 0.300925 | 0.261569 | 0.828571 | 1.4 | 2 | 32.116932 | 9.881405 | 2.197111 | -2.30164 | 2.323433 | -2.357262 | 7.796484 | 0.242711 | 2.870516 | 1.34624 | 1,388.799282 | 24.363232 | 19.123876 | 20.018303 | 16.991204 | 11.642225 | 12.089439 | 8.719723 | 9.119723 | 6.56028 | 6.901702 | 4.703843 | 5.002403 | -3.29 | 111,038,889.706244 | 23.4518 | 10.137621 | 5.062727 | 207.508119 | 4.89991 | 11.634442 | 5.156436 | 0 | 5.559267 | 0 | 9.361637 | 13.764809 | 0 | 12.628789 | 41.971307 | 65.939853 | 26.179026 | 10.902925 | 8.78083 | 29.104819 | 0 | 14.450988 | 0 | 24.542836 | 19.634269 | 111.484658 | 0 | 0 | 5.559267 | 8.78083 | 0 | 12.628789 | 34.085257 | 6.544756 | 11.634442 | 23.968546 | 88.320483 | 0 | 16.476029 | 0 | 38.13 | 0 | 13.575367 | 0 | 17.193709 | 29.148874 | 42.631164 | 29.838573 | 34.898935 | 18.199101 | 22.512677 | 0 | 28.744834 | 4.450241 | 19.707188 | 1.012594 | 4.731276 | -0.566654 | 20.250206 | 1.671999 | 2.887205 | 0 | 0.214286 | 35 | 0 | 4 | 0 | 1 | 1 | 3 | 1 | 4 | 5 | 1 | 7 | 5 | 0 | 1 | 1 | 5 | 5.5613 | 137.751 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCC1=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCN4C(=O)C5=CC=CC=C5N=C4S |
3,012 | 12.031536 | 12.031536 | 0.216975 | -0.744374 | 0.3737 | 356.503 | 320.215 | 356.256274 | 146 | 0 | 0.312319 | -0.465368 | 0.465368 | 0.312319 | 1.04 | 1.6 | 2.16 | 16.562624 | 9.944033 | 2.359116 | -2.276054 | 2.227095 | -2.400799 | 5.774047 | -0.171812 | 2.618273 | 1.950982 | 369.098014 | 18.330216 | 15.841509 | 15.841509 | 12.185071 | 10.156267 | 10.156267 | 7.059085 | 7.059085 | 4.865977 | 4.865977 | 3.249356 | 3.249356 | -1.1 | 329,664.126682 | 21.941841 | 14.10962 | 9.829845 | 152.011688 | 14.580253 | 6.103966 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 71.131953 | 12.841643 | 6.420822 | 19.13167 | 24.169328 | 11.938611 | 0 | 0 | 5.917906 | 96.498385 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.362868 | 19.0628 | 5.917906 | 90.394418 | 0 | 0 | 0 | 0 | 72.83 | 12.021872 | 14.695602 | 0 | 24.966314 | 13.027704 | 12.841643 | 57.787395 | 0 | 0 | 6.923737 | 9.473726 | 10.282746 | 0 | 23.219571 | 9.21584 | 0 | -1.219906 | 0 | 13.673852 | 2.327896 | 0 | 0.9 | 25 | 1 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 1 | 5 | 14 | 0 | 1 | 1 | 1 | 4.1547 | 97.1098 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | CCCCCCCCCCCCCOC(=O)C1CCC(=O)OC1CO |
3,013 | 12.300059 | 12.300059 | 0.034389 | -1.203749 | 0.753222 | 374.908 | 347.692 | 374.164872 | 140 | 0 | 0.161346 | -0.381506 | 0.381506 | 0.161346 | 1.192308 | 1.884615 | 2.576923 | 35.495705 | 9.473019 | 2.685634 | -2.571346 | 2.715301 | -2.564935 | 6.323625 | -0.156529 | 3.332226 | 1.615716 | 797.209073 | 18.6459 | 15.71866 | 16.474589 | 12.142537 | 10.014997 | 10.392961 | 9.90798 | 10.31518 | 9.226094 | 9.555682 | 7.559354 | 7.962987 | -0.93 | 1,218,911.466862 | 17.187648 | 4.911787 | 1.75272 | 159.415218 | 5.106527 | 5.601051 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 31.524434 | 74.348594 | 21.780173 | 0 | 14.695602 | 23.16743 | 0 | 0 | 40.419511 | 58.476371 | 0 | 22.757431 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 22.274068 | 9.589074 | 40.419511 | 52.87532 | 22.757431 | 0 | 0 | 0 | 54.37 | 5.601051 | 14.695602 | 0 | 40.150189 | 18.256634 | 36.288677 | 6.923737 | 0 | 6.07602 | 19.923495 | 11.60094 | 0 | 6.729435 | 24.599416 | 11.942916 | -0.565742 | 1.777377 | 0 | 8.245847 | 5.965196 | 0 | 0.727273 | 26 | 1 | 3 | 5 | 0 | 5 | 0 | 0 | 0 | 3 | 1 | 4 | 1 | 3 | 0 | 3 | 5 | 4.0368 | 99.4058 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O |
3,014 | 12.024468 | 12.024468 | 0.028237 | -0.028237 | 0.791645 | 284.746 | 271.642 | 284.071641 | 100 | 0 | 0.247917 | -0.3132 | 0.3132 | 0.247917 | 1.15 | 1.9 | 2.65 | 35.495691 | 10.002163 | 2.218974 | -2.176323 | 2.281162 | -2.272793 | 6.315332 | -0.116446 | 2.584084 | 2.229963 | 694.87799 | 14.11252 | 11.006549 | 11.762478 | 9.664704 | 6.329639 | 6.707603 | 4.645087 | 5.081522 | 3.368834 | 3.603931 | 2.305497 | 2.4776 | -2.13 | 50,100.213587 | 12.881279 | 5.097713 | 2.207529 | 122.062379 | 4.89991 | 6.544756 | 0 | 5.90718 | 0 | 0 | 9.786942 | 0 | 0 | 0 | 41.932775 | 18.199101 | 23.197208 | 11.399071 | 4.794537 | 28.907191 | 0 | 0 | 4.992405 | 0 | 18.492338 | 64.680473 | 0 | 0 | 4.89991 | 5.687386 | 0 | 11.60094 | 25.211293 | 4.794537 | 0 | 11.126903 | 53.523341 | 5.022633 | 0 | 0 | 32.67 | 0 | 4.794537 | 0 | 12.451936 | 5.022633 | 22.525974 | 0 | 18.013949 | 42.464569 | 4.992405 | 11.60094 | 0 | 6.108366 | 18.128666 | 0.63438 | 3.51062 | -0.028237 | 15.349032 | 0 | 0.14586 | 1.762425 | 0.125 | 20 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 4 | 1 | 0 | 0 | 0 | 3 | 3.1538 | 81.81 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 |
3,015 | 5.684815 | 5.684815 | 0.221566 | -2.768105 | 0.717616 | 304.352 | 283.184 | 304.10105 | 108 | 0 | 0.381304 | -0.405537 | 0.405537 | 0.381304 | 1.210526 | 1.789474 | 2.263158 | 32.452992 | 10.184876 | 2.223007 | -2.204864 | 2.488299 | -2.058592 | 8.072941 | 0.215442 | 2.276126 | 2.990377 | 458.28776 | 14.466255 | 12.043548 | 13.754472 | 8.897996 | 6.341138 | 8.897176 | 4.234513 | 7.169553 | 2.144166 | 4.559747 | 1.387543 | 3.384128 | -0.55 | 10,959.548457 | 16.504201 | 7.290405 | 5.146214 | 119.5108 | 4.523747 | 5.824404 | 0 | 5.879988 | 0 | 6.718607 | 9.047494 | 4.983979 | 4.983979 | 0 | 13.847474 | 20.771212 | 29.485057 | 13.213764 | 13.571241 | 18.525463 | 0 | 9.967957 | 0 | 40.536592 | 13.213764 | 17.5847 | 0 | 5.879988 | 4.523747 | 0 | 5.879988 | 6.718607 | 23.181721 | 20.85435 | 6.923737 | 45.131187 | 6.066367 | 0 | 0 | 0 | 53.47 | 6.718607 | 0 | 0 | 5.917906 | 19.093752 | 11.518332 | 0 | 6.066367 | 34.618686 | 9.967957 | 25.378098 | 16.555022 | 5.318433 | 8.711293 | 0 | 0.83634 | 1.365993 | 1.741042 | 0 | 7.777434 | 0 | 0.666667 | 19 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 0 | 7 | 7 | 0 | 0 | 0 | 1 | 3.58472 | 79.023 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C |
3,016 | 13.054325 | 13.054325 | 0.007168 | -0.765047 | 0.698928 | 362.382 | 340.206 | 362.147786 | 140 | 0 | 0.411235 | -0.449606 | 0.449606 | 0.411235 | 0.807692 | 1.153846 | 1.423077 | 16.550454 | 9.858195 | 2.461996 | -2.239204 | 2.458182 | -2.404758 | 6.263735 | -0.117032 | 3.451121 | 1.963626 | 665.96335 | 18.844571 | 14.846831 | 14.846831 | 12.472764 | 8.926652 | 8.926652 | 6.475086 | 6.475086 | 4.458235 | 4.458235 | 3.050763 | 3.050763 | -2.64 | 1,229,040.977233 | 18.160088 | 7.309044 | 3.63418 | 150.519471 | 9.473726 | 0 | 0 | 11.56649 | 0 | 12.18648 | 20.222652 | 9.589074 | 0 | 0 | 0 | 51.366573 | 11.146209 | 24.607843 | 28.651875 | 23.75297 | 0 | 10.633577 | 11.835812 | 39.530761 | 13.213764 | 22.540288 | 0 | 0 | 10.633577 | 9.589074 | 0 | 0 | 36.966734 | 19.0628 | 11.835812 | 39.530761 | 22.540288 | 0 | 0 | 0 | 110.8 | 23.75297 | 19.178149 | 0 | 47.589864 | 0 | 25.683286 | 0 | 13.847474 | 0 | 10.633577 | 9.473726 | 9.715656 | 0 | 49.812378 | 4.906089 | 0.484279 | -1.033377 | 0 | 1.500886 | 3.614089 | 0 | 0.555556 | 26 | 2 | 8 | 3 | 0 | 3 | 0 | 0 | 0 | 6 | 2 | 8 | 6 | 2 | 0 | 2 | 3 | 1.9586 | 89.8294 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)NC1=C(C(=O)C(=C(C1=O)C2CC2)NC(=O)OCC)C3CC3 |
3,017 | 11.549506 | 11.549506 | 0.120926 | -3.572731 | 0.740376 | 230.676 | 223.62 | 229.991676 | 74 | 0 | 0.285557 | -0.342157 | 0.342157 | 0.285557 | 1.428571 | 2.142857 | 2.857143 | 35.495691 | 10.287766 | 2.225064 | -2.150331 | 2.289366 | -2.17848 | 7.901741 | 0.597537 | 2.049622 | 2.727809 | 522.142859 | 10.344935 | 7.281974 | 8.854399 | 6.488 | 3.870655 | 5.688682 | 2.917245 | 4.926214 | 1.794247 | 3.437141 | 1.26002 | 2.674222 | -1.07 | 1,297.410904 | 9.483686 | 2.96349 | 1.486093 | 86.664683 | 5.316789 | 10.731103 | 0 | 0 | 10.023291 | 0 | 0 | 0 | 8.417797 | 4.397711 | 11.60094 | 25.122838 | 5.022633 | 5.687386 | 8.417797 | 33.147237 | 0 | 0 | 4.397711 | 11.819221 | 5.316789 | 23.221735 | 0 | 0 | 5.316789 | 5.687386 | 0 | 11.60094 | 14.253417 | 10.023291 | 0 | 6.923737 | 27.492296 | 5.022633 | 0 | 0 | 58.53 | 10.023291 | 8.417797 | 0 | 4.895483 | 16.545639 | 0 | 6.066367 | 19.056471 | 0 | 9.7145 | 11.60094 | 26.615185 | 5.699632 | 0.120926 | 3.233444 | 0.515648 | 0.360947 | 4.629035 | 0 | 1.592358 | -3.572731 | 0.125 | 14 | 1 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 1 | 6 | 0 | 0 | 0 | 0 | 2 | 1.8726 | 55.3695 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl |
3,018 | 15.312771 | 15.312771 | 0.031708 | -2.977004 | 0.077114 | 938.938 | 896.602 | 938.257456 | 350 | 0 | 0.134845 | -0.507967 | 0.507967 | 0.134845 | 0.314286 | 0.614286 | 0.942857 | 16.500873 | 9.558967 | 2.681858 | -2.525654 | 2.714917 | -2.568663 | 5.722886 | -0.182912 | 3.8424 | 1.295298 | 3,217.461865 | 48.705284 | 36.503568 | 36.503568 | 33.541808 | 22.347974 | 22.347974 | 18.543042 | 18.543042 | 14.720343 | 14.720343 | 12.051429 | 12.051429 | -8.72 | 5,674,587,067,987,864 | 42.621522 | 14.888617 | 5.929129 | 397.48517 | 70.752055 | 92.404176 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.530937 | 117.304017 | 58.355086 | 11.835812 | 70.752055 | 0 | 0 | 0 | 0 | 47.081659 | 0 | 212.354228 | 0 | 68.994142 | 9.473726 | 0 | 68.994142 | 0 | 61.278329 | 11.202102 | 0 | 102.640975 | 145.59281 | 0 | 0 | 0 | 261.22 | 70.079706 | 51.065274 | 10.213055 | 101.63061 | 11.126903 | 12.132734 | 109.194607 | 24.265468 | 0 | 0 | 9.473726 | 13.481003 | 0 | 0 | 144.76072 | -4.102264 | -8.50403 | 33.925311 | -2.060741 | 0 | 0 | 0.142857 | 70 | 12 | 14 | 2 | 2 | 4 | 8 | 0 | 8 | 14 | 12 | 14 | 5 | 0 | 0 | 0 | 12 | 8.6402 | 250.0876 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C2C3C4=C(C(C(C5=C3C(=CC(=C5)O)O2)(C6(C(C7=C(C=C(C=C7O)O)C8C(OC9=CC(=CC6=C89)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)C1=CC=C(C=C1)O)C(=CC(=C4)O)O)O |
3,019 | 10.969181 | 10.969181 | 0.203539 | -1.409647 | 0.183193 | 451.521 | 414.225 | 451.264213 | 182 | 0 | 0.185648 | -0.393567 | 0.393567 | 0.185648 | 0.774194 | 1.387097 | 1.967742 | 16.717724 | 9.839048 | 2.493489 | -2.471595 | 2.301613 | -2.675898 | 5.004648 | -0.312512 | 2.745907 | 1.692815 | 577.068195 | 22.869515 | 17.349686 | 17.349686 | 14.671142 | 10.667514 | 10.667514 | 8.642824 | 8.642824 | 6.342389 | 6.342389 | 4.356221 | 4.356221 | -0.52 | 6,101,887.866536 | 25.109489 | 10.60684 | 5.354401 | 180.256343 | 68.041899 | 36.623798 | 12.580053 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.262465 | 18.628438 | 24.79453 | 39.373561 | 0 | 0 | 0 | 28.668337 | 98.737646 | 13.151638 | 0 | 0 | 0 | 28.668337 | 0 | 0 | 0 | 113.052929 | 18.947452 | 0 | 19.262465 | 0 | 0 | 0 | 0 | 247.94 | 79.978097 | 20.42611 | 0 | 12.524788 | 19.3864 | 0 | 0 | 0 | 0 | 0 | 47.615789 | 22.955752 | 0 | 0 | 40.706177 | 29.955287 | 0 | -2.852897 | -7.716749 | -0.214237 | 0 | 1 | 31 | 14 | 13 | 1 | 2 | 3 | 0 | 0 | 0 | 13 | 9 | 13 | 6 | 1 | 2 | 3 | 3 | -5.2666 | 106.9812 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N |
3,020 | 11.134202 | 11.134202 | 0.018554 | -1.109693 | 0.73541 | 256.213 | 248.149 | 256.037173 | 94 | 0 | 0.339026 | -0.477539 | 0.477539 | 0.339026 | 0.789474 | 1.210526 | 1.578947 | 16.37739 | 10.07323 | 2.181988 | -1.936851 | 2.323143 | -1.954486 | 6.148372 | 0.06882 | 2.757741 | 2.513532 | 760.085166 | 13.56855 | 9.583274 | 9.583274 | 9.092224 | 5.501744 | 5.501744 | 4.076883 | 4.076883 | 2.985179 | 2.985179 | 2.157025 | 2.157025 | -2.82 | 30,751.567997 | 11.280655 | 3.843636 | 1.554998 | 106.230457 | 14.630206 | 22.292943 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 24.265468 | 12.132734 | 10.772448 | 0 | 24.21928 | 33.877099 | 0 | 0 | 0 | 0 | 0 | 47.525105 | 0 | 0 | 0 | 0 | 0 | 0 | 22.151665 | 0 | 0 | 20.715977 | 40.815353 | 0 | 21.938489 | 0 | 87.74 | 11.938611 | 9.589074 | 0 | 22.292943 | 10.772448 | 0 | 12.132734 | 24.265468 | 0 | 0 | 14.630206 | 5.475648 | 0 | 22.268405 | 19.411047 | 0.42359 | -2.219387 | 9.474031 | 0 | 0 | 0 | 0 | 19 | 2 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 2 | 5 | 2 | 0 | 0 | 0 | 3 | 2.9824 | 67.6386 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C(=C1)C(=O)O)OC3=C2C=CC=C3C(=O)O |
3,021 | 2.188657 | 2.188657 | 1.37787 | 1.37787 | 0.494058 | 184.263 | 176.199 | 184.034671 | 62 | 0 | 0.035489 | -0.135191 | 0.135191 | 0.035489 | 0.615385 | 1.076923 | 1.615385 | 32.133503 | 10.151961 | 2.00702 | -1.876318 | 2.322944 | -1.624746 | 7.253646 | 1.840402 | 2.559015 | 2.642438 | 512.884136 | 8.673362 | 7.02705 | 7.843547 | 6.44949 | 4.312949 | 5.129445 | 3.094381 | 4.178158 | 2.284207 | 3.436025 | 1.674766 | 2.780817 | -1.34 | 2,395.238189 | 7.10087 | 2.57362 | 0.973286 | 80.435095 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.336786 | 36.398202 | 12.132734 | 20.172288 | 0 | 0 | 31.509074 | 0 | 0 | 0 | 0 | 0 | 48.530937 | 0 | 0 | 0 | 0 | 0 | 11.336786 | 0 | 0 | 0 | 0 | 48.530937 | 0 | 20.172288 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.172288 | 0 | 11.336786 | 48.530937 | 0 | 2.756852 | 1.861667 | 0 | 2.755741 | 0 | 0 | 17.125741 | 0 | 0 | 0 | 0 | 13 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 4.0545 | 59.331 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | C1=CC=C2C(=C1)C3=CC=CC=C3S2 |
3,022 | 3.0625 | 3.0625 | 0.875 | 0.875 | 0.490092 | 173.835 | 171.819 | 171.852324 | 20 | 0 | 0.058789 | -0.080249 | 0.080249 | 0.058789 | 1.333333 | 1.333333 | 1.333333 | 79.934445 | 11.981555 | 1.405667 | -1.426127 | 1.830085 | -1.186985 | 9.236476 | 2.444524 | 0.918296 | 1.632993 | 2.754888 | 2.707107 | 1.463036 | 4.635029 | 1.414214 | 0.534522 | 2.77746 | 0.101015 | 2.727412 | 0 | 0 | 0 | 0 | 0.96 | 2.754888 | 3.96 | 2.96 | 2.96 | 36.474346 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31.859888 | 0 | 0 | 4.239358 | 0 | 31.859888 | 0 | 0 | 0 | 0 | 4.239358 | 0 | 0 | 0 | 0 | 0 | 0 | 31.859888 | 4.239358 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.239358 | 0 | 0 | 0 | 31.859888 | 0 | 0.875 | 6.125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1.7337 | 22.721 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(Br)Br |
3,023 | 12.68604 | 12.68604 | 0.077687 | -0.077687 | 0.671115 | 343.471 | 314.239 | 343.225977 | 136 | 0 | 0.251715 | -0.477632 | 0.477632 | 0.251715 | 1.2 | 1.96 | 2.68 | 16.484049 | 10.088191 | 2.133326 | -2.179073 | 2.218659 | -2.344466 | 6.059652 | 0.094968 | 2.643757 | 2.146938 | 683.695643 | 18.070703 | 15.547423 | 15.547423 | 12.189402 | 9.222395 | 9.222395 | 6.010001 | 6.010001 | 4.293156 | 4.293156 | 2.696592 | 2.696592 | -2.14 | 441,919.771893 | 19.188263 | 9.988193 | 5.426678 | 149.931842 | 14.953561 | 0 | 0 | 5.879988 | 5.90718 | 0 | 4.794537 | 4.983979 | 0 | 0 | 45.391134 | 25.576702 | 24.542104 | 17.687034 | 9.5314 | 16.810105 | 0 | 15.200677 | 0 | 33.612855 | 32.785908 | 35.895287 | 0 | 5.879988 | 10.053652 | 0 | 5.879988 | 0 | 48.576976 | 0 | 0 | 43.970844 | 30.331835 | 0 | 10.902925 | 0 | 54.46 | 0 | 4.794537 | 0 | 5.90718 | 24.595078 | 43.378837 | 0 | 6.066367 | 24.265468 | 35.971888 | 4.736863 | 5.72349 | 0 | 19.482684 | 3.873241 | 1.404664 | 0.437167 | 9.44287 | 2.033917 | 10.435299 | 0 | 0.5 | 25 | 1 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 1 | 5 | 10 | 0 | 0 | 0 | 2 | 3.4853 | 102.2672 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC |
3,024 | 11.944745 | 11.944745 | 0.268613 | -0.470841 | 0.538282 | 278.348 | 256.172 | 278.151809 | 110 | 0 | 0.338506 | -0.462078 | 0.462078 | 0.338506 | 0.85 | 1.25 | 1.6 | 16.539106 | 10.084907 | 2.180539 | -2.089386 | 2.123233 | -2.144502 | 6.026114 | 0.045212 | 2.472515 | 2.712391 | 398.857942 | 14.794682 | 12.185035 | 12.185035 | 9.701907 | 7.135411 | 7.135411 | 4.524529 | 4.524529 | 2.828987 | 2.828987 | 1.613026 | 1.613026 | -1.84 | 29,244.903073 | 16.215066 | 9.12558 | 5.034777 | 119.630959 | 9.473726 | 0 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 38.821852 | 24.974377 | 0 | 24.340667 | 19.0628 | 11.938611 | 0 | 0 | 0 | 39.530761 | 13.213764 | 35.392371 | 0 | 0 | 0 | 0 | 0 | 0 | 25.152375 | 9.473726 | 0 | 60.246738 | 24.265468 | 0 | 0 | 0 | 52.6 | 11.938611 | 9.589074 | 0 | 11.126903 | 13.213764 | 25.683286 | 0 | 24.265468 | 13.847474 | 0 | 9.473726 | 10.276478 | 0 | 23.88949 | 0 | 0.537225 | -0.941682 | 6.591131 | 3.533412 | 4.780613 | 0 | 0.5 | 20 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 0 | 4 | 8 | 0 | 0 | 0 | 1 | 3.6004 | 76.823 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC |
3,025 | 12.47416 | 12.47416 | 0.04215 | -4.603961 | 0.348518 | 472.371 | 449.187 | 472.123888 | 176 | 0 | 0.305811 | -0.756052 | 0.756052 | 0.305811 | 1.3125 | 2.0625 | 2.78125 | 31.204721 | 10.124723 | 2.589523 | -2.346571 | 2.536743 | -2.583627 | 7.457091 | -0.229221 | 3.331908 | 1.570692 | 910.843366 | 23.043241 | 17.332968 | 18.227395 | 15.218677 | 10.241434 | 11.702027 | 7.557497 | 8.873562 | 5.100907 | 6.06852 | 3.739167 | 4.730478 | -2.38 | 15,091,552.231251 | 22.801132 | 8.867546 | 4.409918 | 182.487795 | 23.790794 | 0 | 36.933477 | 11.866734 | 13.729877 | 5.969305 | 39.098389 | 4.992405 | 0 | 0 | 13.847474 | 12.841643 | 12.841643 | 6.338535 | 42.363292 | 37.904452 | 0 | 15.533487 | 9.984809 | 76.464238 | 0 | 0 | 0 | 0 | 15.526989 | 0 | 0 | 7.822697 | 71.915142 | 37.46988 | 0 | 39.530761 | 9.984809 | 0 | 0 | 0 | 180.28 | 56.632659 | 23.842071 | 0 | 24.708378 | 12.841643 | 0 | 11.238445 | 6.923737 | 6.923737 | 20.618387 | 18.52122 | 32.612741 | 0 | 58.168498 | 5.011941 | 0 | -1.431609 | -0.939532 | -2.968638 | 3.622782 | -4.603961 | 0.705882 | 32 | 2 | 14 | 0 | 4 | 4 | 0 | 0 | 0 | 12 | 2 | 15 | 6 | 0 | 2 | 2 | 4 | -1.2948 | 103.5489 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 2 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCC(=O)NC1=NC2C(C(=O)N1)N=CN2C3C(C4C(O3)OP(=O)(O4)[O-])OC(=O)CCC |
3,026 | 12.482424 | 12.482424 | 0.03215 | -4.353961 | 0.331253 | 473.379 | 449.187 | 473.131164 | 176 | 0 | 0.474721 | -0.454492 | 0.474721 | 0.454492 | 1.3125 | 2.0625 | 2.78125 | 31.204721 | 10.124723 | 2.611203 | -2.341979 | 2.565216 | -2.583474 | 7.472357 | -0.164008 | 3.331908 | 1.570692 | 910.843366 | 23.043241 | 17.371933 | 18.266361 | 15.218677 | 10.258859 | 11.754305 | 7.57884 | 8.937588 | 5.109122 | 6.093163 | 3.747958 | 4.756851 | -2.38 | 15,091,552.231251 | 22.801132 | 8.867546 | 4.409918 | 182.487795 | 19.267047 | 0 | 30.64345 | 18.156761 | 5.90718 | 13.792002 | 39.057088 | 9.557453 | 0 | 0 | 13.847474 | 12.841643 | 12.841643 | 6.338535 | 42.363292 | 37.904452 | 0 | 15.533487 | 9.984809 | 76.464238 | 0 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 7.822697 | 76.808553 | 37.46988 | 0 | 39.530761 | 9.984809 | 0 | 0 | 0 | 177.45 | 56.632659 | 23.842071 | 0 | 24.708378 | 12.841643 | 0 | 11.238445 | 6.923737 | 6.923737 | 20.618387 | 18.52122 | 33.013852 | 0 | 56.163698 | 5.02847 | 0 | -1.384256 | -0.927186 | -2.705621 | 3.637226 | -4.353961 | 0.705882 | 32 | 3 | 14 | 0 | 4 | 4 | 0 | 0 | 0 | 11 | 3 | 15 | 6 | 0 | 2 | 2 | 4 | -0.6628 | 105.7677 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 2 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCC(=O)NC1=NC2C(C(=O)N1)N=CN2C3C(C4C(O3)OP(=O)(O4)O)OC(=O)CCC |
3,027 | 12.24079 | 12.24079 | 0.145433 | -4.554022 | 0.45563 | 468.383 | 445.199 | 468.128973 | 174 | 0 | 0.305809 | -0.756111 | 0.756111 | 0.305809 | 1.28125 | 2.0625 | 2.8125 | 31.204697 | 10.117462 | 2.528138 | -2.350135 | 2.501466 | -2.425518 | 7.454933 | -0.246095 | 3.297935 | 1.677853 | 1,061.164564 | 22.880104 | 17.50169 | 18.396117 | 15.32483 | 10.289144 | 11.749737 | 7.427083 | 8.790527 | 5.022696 | 5.989626 | 3.629222 | 4.57344 | -2.44 | 17,651,526.280085 | 22.743225 | 9.199395 | 4.523322 | 182.59466 | 28.73142 | 18.535253 | 29.313608 | 5.90718 | 7.822697 | 5.969305 | 18.721222 | 14.951936 | 0 | 0 | 13.847474 | 12.841643 | 12.841643 | 12.934202 | 37.568754 | 36.680923 | 0 | 19.519035 | 0 | 64.070561 | 11.923671 | 12.65464 | 0 | 0 | 10.2102 | 5.817863 | 0 | 7.822697 | 56.314301 | 32.675343 | 0 | 45.758662 | 12.65464 | 0 | 11.163878 | 0 | 166.82 | 38.331803 | 19.047534 | 0 | 24.752746 | 30.426343 | 0 | 17.22174 | 0 | 13.847474 | 20.268724 | 18.52122 | 34.686688 | 0 | 48.710432 | 2.695629 | 0.610125 | -0.506271 | 0 | 0.403919 | 3.425723 | -4.554022 | 0.611111 | 32 | 1 | 13 | 0 | 2 | 2 | 0 | 2 | 2 | 12 | 1 | 14 | 7 | 0 | 2 | 2 | 4 | 1.058 | 105.9902 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)[O-])OC(=O)CCC |
3,028 | 10.730617 | 10.730617 | 0.084877 | -1.162639 | 0.834381 | 221.039 | 214.991 | 219.969399 | 70 | 0 | 0.34058 | -0.494225 | 0.494225 | 0.34058 | 1.384615 | 1.923077 | 2.307692 | 35.496787 | 10.17495 | 2.174419 | -2.071743 | 2.329519 | -2.013819 | 6.364679 | 0.069332 | 2.074042 | 3.433209 | 349.48753 | 10.008072 | 6.67434 | 8.186198 | 6.074586 | 3.328751 | 4.08468 | 2.242609 | 3.05701 | 1.476784 | 2.089386 | 0.93206 | 1.396346 | -0.93 | 711.396473 | 10.15285 | 3.852472 | 1.869638 | 84.837121 | 9.84339 | 5.563451 | 5.749512 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 23.20188 | 12.132734 | 0 | 17.155064 | 14.637928 | 29.171185 | 0 | 0 | 0 | 0 | 7.109798 | 27.741452 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 18.18563 | 0 | 0 | 10.357989 | 12.132734 | 10.045267 | 0 | 0 | 46.53 | 5.969305 | 4.794537 | 0 | 21.35823 | 0 | 0 | 19.242532 | 0 | 0 | 0 | 33.04527 | 4.821019 | 11.354244 | 10.730617 | 9.110478 | -0.114198 | -1.077762 | 2.893873 | 0 | 0 | 1.337284 | 0.125 | 13 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 5 | 2 | 0 | 0 | 0 | 1 | 2.7002 | 49.9733 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=CC(=C1C(=O)O)Cl)Cl |
3,029 | 8.48037 | 8.48037 | 0.338735 | 0.338735 | 0.589627 | 172.014 | 168.99 | 170.964254 | 50 | 0 | 0.10227 | -0.192325 | 0.192325 | 0.10227 | 1.2 | 1.7 | 2 | 35.496835 | 10.223324 | 2.01052 | -1.936721 | 2.21848 | -1.760733 | 6.360444 | 1.484381 | 1.880908 | 3.342775 | 267.897848 | 7.560478 | 4.935193 | 6.447051 | 4.753219 | 2.595588 | 3.351517 | 1.708462 | 2.522862 | 1.074566 | 1.704506 | 0.604629 | 1.086589 | -0.71 | 186.209901 | 7.397643 | 2.916794 | 1.233712 | 68.795457 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 0 | 0 | 5.261892 | 0 | 29.268247 | 12.132734 | 0 | 15.608718 | 0 | 23.20188 | 5.261892 | 0 | 0 | 0 | 0 | 33.807819 | 0 | 6.069221 | 0 | 0 | 0 | 23.20188 | 0 | 0 | 11.331113 | 5.563451 | 18.199101 | 10.045267 | 0 | 0 | 23.79 | 0 | 0 | 0 | 0 | 15.608718 | 0 | 0 | 18.199101 | 6.069221 | 0 | 28.463771 | 0 | 11.245401 | 0 | 9.276667 | 0.338735 | 0 | 6.86142 | 0 | 0 | 0 | 0 | 10 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 2.86508 | 41.177 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C(=C1)Cl)C#N)Cl |
3,030 | 10.716227 | 10.716227 | 0.175352 | -1.139347 | 0.942916 | 295.145 | 285.065 | 294.009407 | 98 | 0 | 0.07625 | -0.549805 | 0.549805 | 0.07625 | 1.052632 | 1.684211 | 2.315789 | 35.496836 | 10.100302 | 2.079218 | -2.142194 | 2.330447 | -2.242455 | 6.388083 | -0.30423 | 2.350915 | 2.355888 | 593.895001 | 13.828063 | 9.820984 | 11.332842 | 9.075387 | 5.564687 | 6.320616 | 3.927591 | 4.741991 | 2.574584 | 3.204525 | 1.70381 | 2.195746 | -1.71 | 18,978.935565 | 13.71544 | 5.954405 | 3.397617 | 120.330532 | 15.217853 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 47.467348 | 23.762553 | 18.077513 | 15.732653 | 9.901065 | 40.545958 | 0 | 0 | 0 | 6.420822 | 5.316789 | 58.073288 | 0 | 0 | 10.423316 | 11.374773 | 0 | 23.20188 | 5.969305 | 11.215359 | 0 | 5.563451 | 42.464569 | 10.045267 | 0 | 0 | 52.16 | 5.969305 | 9.901065 | 0 | 6.420822 | 26.983491 | 0 | 0 | 42.464569 | 0 | 5.316789 | 23.20188 | 0 | 12.123766 | 10.716227 | 14.712251 | 1.802609 | -1.139347 | 12.182068 | -0.175352 | 0 | 0 | 0.071429 | 19 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 1 | 5 | 4 | 0 | 0 | 0 | 2 | 3.0294 | 74.8977 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl |
3,031 | 10.827338 | 10.827338 | 0.064241 | -0.889347 | 0.880729 | 296.153 | 285.065 | 295.016684 | 98 | 0 | 0.307396 | -0.480985 | 0.480985 | 0.307396 | 1.052632 | 1.684211 | 2.315789 | 35.496836 | 10.100302 | 2.097184 | -2.129784 | 2.330821 | -2.035557 | 6.388087 | -0.135718 | 2.350915 | 2.355888 | 593.895001 | 13.828063 | 9.859949 | 11.371807 | 9.075387 | 5.584169 | 6.340098 | 3.949321 | 4.763721 | 2.581472 | 3.211413 | 1.711231 | 2.203167 | -1.71 | 18,978.935565 | 13.71544 | 5.954405 | 3.397617 | 120.330532 | 10.423316 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 47.467348 | 23.762553 | 5.687386 | 22.153475 | 9.901065 | 40.545958 | 0 | 0 | 0 | 6.420822 | 5.316789 | 58.073288 | 0 | 0 | 5.316789 | 11.374773 | 0 | 23.20188 | 11.075833 | 11.215359 | 0 | 5.563451 | 42.464569 | 10.045267 | 0 | 0 | 49.33 | 5.969305 | 4.794537 | 0 | 6.420822 | 26.983491 | 0 | 0 | 36.398202 | 6.066367 | 5.316789 | 28.308407 | 0 | 12.148457 | 10.827338 | 12.941775 | 1.925517 | -0.889347 | 12.332723 | -0.064241 | 0 | 0 | 0.071429 | 19 | 2 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 5 | 4 | 0 | 0 | 0 | 2 | 4.3641 | 77.5265 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl |
3,032 | 12.124956 | 12.124956 | 0.055511 | -0.623516 | 0.625899 | 387.658 | 374.554 | 386.021642 | 126 | 0 | 0.27874 | -0.381655 | 0.381655 | 0.27874 | 1.166667 | 1.875 | 2.541667 | 35.497913 | 10.195988 | 2.160957 | -2.125215 | 2.207201 | -2.315704 | 6.346433 | 0.095885 | 2.495029 | 1.992738 | 811.337055 | 17.853007 | 12.237534 | 14.505321 | 11.273765 | 6.541542 | 7.675436 | 4.655467 | 5.857116 | 2.891684 | 3.756769 | 1.716055 | 2.318137 | -2.22 | 160,986.753619 | 18.123477 | 7.566242 | 4.40847 | 152.548785 | 22.100912 | 0 | 22.482763 | 0 | 5.90718 | 0 | 4.794537 | 9.967957 | 0 | 0 | 47.448122 | 17.696186 | 16.590023 | 5.820974 | 4.794537 | 52.345725 | 0 | 20.601534 | 0 | 6.544756 | 11.467335 | 57.054767 | 0 | 0 | 22.100912 | 11.635726 | 0 | 34.80282 | 15.875137 | 6.544756 | 0 | 16.051917 | 30.599011 | 15.198376 | 0 | 0 | 118.95 | 5.90718 | 4.794537 | 0 | 28.303737 | 16.590023 | 5.563451 | 0 | 18.199101 | 0 | 27.18047 | 46.270155 | 0 | 17.636186 | 19.66366 | 6.311109 | 11.703975 | -0.592814 | 5.085872 | 0 | 4.025345 | 0 | 0.071429 | 24 | 6 | 7 | 0 | 0 | 0 | 1 | 1 | 2 | 6 | 4 | 10 | 5 | 0 | 0 | 0 | 2 | 2.592 | 95.7747 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C=C(NCC1=C(C=C(C=C1)Cl)Cl)NC(=O)C2=C(N=C(C(=N2)Cl)N)N |
3,033 | 5.971502 | 5.971502 | 0.208005 | 0.208005 | 0.619326 | 318.03 | 309.966 | 315.938011 | 92 | 0 | 0.11476 | -0.084344 | 0.11476 | 0.084344 | 0.611111 | 0.944444 | 1.222222 | 35.539201 | 9.996512 | 2.090055 | -2.08707 | 2.316699 | -1.882313 | 6.585454 | 1.548094 | 2.339274 | 2.509573 | 516.247916 | 13.120956 | 9.13066 | 12.154376 | 8.575387 | 5.148663 | 6.660521 | 3.649197 | 5.471461 | 2.454776 | 3.336693 | 1.617995 | 2.306407 | -0.66 | 12,051.941518 | 13.764313 | 5.988107 | 3.211631 | 125.741843 | 0 | 4.491468 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 70.669228 | 35.392371 | 15.618371 | 0 | 0 | 51.976864 | 0 | 0 | 0 | 0 | 0 | 74.194574 | 0 | 0 | 0 | 0 | 0 | 46.40376 | 0 | 0 | 0 | 11.126903 | 53.022405 | 10.045267 | 5.573105 | 0 | 0 | 0 | 0 | 0 | 4.491468 | 10.045267 | 16.700008 | 0 | 24.265468 | 24.265468 | 0 | 46.40376 | 0.208005 | 23.669487 | 0 | 1.33315 | 2.564918 | 0 | 14.668884 | 0 | 0 | 0 | 0 | 18 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 2 | 6.1879 | 80.632 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl |
3,034 | 6.112705 | 6.112705 | 0.382377 | -1.456687 | 0.540334 | 354.491 | 345.419 | 351.914689 | 100 | 0 | 0.200859 | -0.084344 | 0.200859 | 0.084344 | 0.631579 | 0.947368 | 1.210526 | 35.582599 | 9.924889 | 2.346343 | -2.25149 | 2.454213 | -2.179473 | 6.678377 | 0.83921 | 2.328398 | 2.474117 | 494.044161 | 14.043606 | 9.585975 | 13.36562 | 8.876029 | 5.453671 | 7.343493 | 4.077728 | 7.319539 | 2.734004 | 3.89261 | 1.880875 | 2.888781 | -0.11 | 15,386.057077 | 15.282101 | 6.114692 | 3.932919 | 136.734713 | 0 | 0 | 0 | 3.792536 | 0 | 0 | 0 | 0 | 0 | 0 | 82.270168 | 35.392371 | 10.045267 | 5.917906 | 0 | 58.004699 | 0 | 0 | 0 | 9.710442 | 0 | 69.703106 | 0 | 0 | 0 | 0 | 0 | 58.004699 | 3.792536 | 0 | 0 | 17.044809 | 48.530937 | 10.045267 | 0 | 0 | 0 | 3.792536 | 0 | 0 | 5.917906 | 10.045267 | 11.126903 | 0 | 24.265468 | 24.265468 | 0 | 58.004699 | -1.456687 | 30.100125 | 0 | 1.283192 | 1.762449 | -0.382377 | 14.498854 | 0 | 0 | 0 | 0.142857 | 19 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 5 | 2 | 0 | 0 | 0 | 2 | 6.4955 | 85.037 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl |
3,035 | 9.683208 | 9.683208 | 0.147014 | 0.147014 | 0.864713 | 269.127 | 259.047 | 268.005785 | 88 | 0 | 0.118709 | -0.507662 | 0.507662 | 0.118709 | 0.764706 | 1.176471 | 1.588235 | 35.496783 | 10.032127 | 2.073702 | -2.073473 | 2.285404 | -1.897412 | 6.305819 | 0.462723 | 2.284028 | 2.370228 | 503.61088 | 12.413849 | 8.821565 | 10.333422 | 8.058551 | 5.008353 | 5.764282 | 3.722845 | 4.595717 | 2.463985 | 2.934179 | 1.596526 | 1.985926 | -1.38 | 6,943.4452 | 12.086867 | 4.861181 | 2.842672 | 109.048439 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 47.525105 | 16.466088 | 0 | 10.213055 | 23.20188 | 0 | 0 | 0 | 6.420822 | 0 | 57.570372 | 0 | 11.499024 | 0 | 0 | 11.499024 | 23.20188 | 10.213055 | 6.420822 | 0 | 11.126903 | 36.398202 | 10.045267 | 0 | 0 | 40.46 | 0 | 10.213055 | 0 | 11.499024 | 27.592991 | 0 | 12.132734 | 24.265468 | 0 | 0 | 23.20188 | 0 | 11.70887 | 0 | 20.448487 | 1.29642 | 0.294029 | 9.600621 | 0.373796 | 0 | 0 | 0.076923 | 17 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 2 | 3.9954 | 69.0396 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O |
3,036 | 11.084157 | 11.084157 | 0.266466 | -4.175162 | 0.815212 | 305.164 | 299.116 | 303.914604 | 90 | 0 | 0.239132 | -0.224627 | 0.239132 | 0.224627 | 0.9375 | 1.4375 | 1.8125 | 35.498264 | 10.349903 | 2.202015 | -2.059034 | 2.308051 | -2.163062 | 7.896672 | 0.595769 | 2.047925 | 3.72452 | 638.737536 | 12.723615 | 7.51482 | 10.659671 | 7.031711 | 3.578984 | 7.427552 | 2.807233 | 6.683666 | 1.603407 | 4.345278 | 0.911487 | 2.973099 | -0.38 | 1,652.675241 | 13.68402 | 4.131838 | 2.843469 | 102.239269 | 0 | 4.895483 | 0 | 20.046582 | 0 | 0 | 0 | 27.113541 | 0 | 0 | 23.20188 | 12.132734 | 0 | 14.94075 | 16.835594 | 43.248462 | 0 | 0 | 10.277947 | 9.790967 | 0 | 22.178001 | 0 | 0 | 10.277947 | 0 | 0 | 23.20188 | 16.835594 | 20.046582 | 0 | 0 | 21.923701 | 10.045267 | 0 | 0 | 120.32 | 29.837549 | 16.835594 | 0 | 10.045267 | 0 | 12.132734 | 0 | 0 | 0 | 0 | 33.479827 | 44.200281 | 11.132309 | -1.072577 | 9.038035 | 0 | 0 | 1.687284 | 0 | 0 | -8.26311 | 0 | 16 | 4 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 10 | 2 | 0 | 0 | 0 | 1 | 0.2882 | 59.2084 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N |
3,037 | 11.026605 | 11.026605 | 0.167292 | -3.480301 | 0.540194 | 220.976 | 213.92 | 219.945901 | 66 | 0 | 0.528517 | -0.409428 | 0.528517 | 0.409428 | 1.363636 | 1.818182 | 2.090909 | 35.539089 | 11.155831 | 2.217135 | -2.095553 | 2.47675 | -1.884119 | 7.480765 | 0.193567 | 2.002582 | 4.102542 | 180.53108 | 8.905777 | 5.913486 | 8.319771 | 5.037823 | 2.449135 | 4.665658 | 1.325269 | 4.168676 | 0.718105 | 2.154314 | 0.264993 | 1.034023 | 0.27 | 200.258224 | 11.27 | 5.011735 | 4.665437 | 74.641253 | 4.523747 | 10.753549 | 0 | 0 | 0 | 7.822697 | 9.047494 | 4.565048 | 0 | 0 | 23.20188 | 0 | 14.219595 | 0 | 18.13629 | 31.024577 | 0 | 0 | 0 | 0 | 14.219595 | 10.753549 | 0 | 0 | 0 | 0 | 0 | 31.024577 | 14.219595 | 18.13629 | 0 | 0 | 10.753549 | 0 | 0 | 0 | 44.76 | 7.822697 | 4.565048 | 0 | 4.491468 | 0 | 6.26208 | 14.219595 | 0 | 0 | 13.571241 | 23.20188 | 24.10706 | 10.334157 | 0 | 0 | 0 | 0 | 0 | 0.871914 | 0 | -1.118686 | 0.5 | 11 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 7 | 4 | 0 | 0 | 0 | 0 | 2.6804 | 42.4985 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COP(=O)(OC)OC=C(Cl)Cl |
3,038 | 13.051493 | 13.051493 | 0.106443 | -1.320692 | 0.680119 | 469.326 | 453.198 | 468.019321 | 158 | 0 | 0.257414 | -0.547832 | 0.547832 | 0.257414 | 1.3 | 1.933333 | 2.533333 | 35.496837 | 9.95443 | 2.61867 | -2.446457 | 2.502851 | -2.71269 | 8.013154 | -0.312192 | 3.144298 | 1.62272 | 1,065.867331 | 21.955301 | 16.063947 | 18.392302 | 14.041418 | 8.966648 | 10.60223 | 7.589102 | 10.174388 | 5.240227 | 7.441699 | 3.87409 | 6.071345 | -2.23 | 4,159,133.087257 | 21.01927 | 7.176983 | 3.069591 | 185.409728 | 24.640858 | 28.433341 | 0 | 5.90718 | 5.90718 | 0 | 9.589074 | 0 | 0 | 11.761885 | 34.42491 | 32.903946 | 10.310474 | 22.056413 | 24.013234 | 52.747429 | 0 | 15.373362 | 0 | 42.975789 | 0 | 39.568067 | 0 | 11.257379 | 10.423316 | 0 | 0 | 34.963765 | 50.044815 | 9.589074 | 6.923737 | 29.96571 | 22.722196 | 10.045267 | 11.257379 | 0 | 115.57 | 39.988242 | 19.490139 | 0 | 17.017627 | 15.608718 | 0 | 16.661795 | 38.970313 | 0 | 10.473452 | 27.724975 | 4.446838 | 13.790911 | 38.450181 | 18.213013 | 0.614806 | -2.159365 | 2.936126 | 0 | 5.013045 | 0 | 0.368421 | 30 | 1 | 8 | 0 | 2 | 2 | 1 | 1 | 2 | 7 | 1 | 11 | 4 | 0 | 2 | 2 | 4 | 1.86742 | 109.0492 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-] |
3,039 | 13.063839 | 13.063839 | 0.118789 | -1.070692 | 0.66029 | 470.334 | 453.198 | 469.026597 | 158 | 0 | 0.327399 | -0.479673 | 0.479673 | 0.327399 | 1.3 | 1.933333 | 2.533333 | 35.496837 | 9.95443 | 2.638271 | -2.430851 | 2.505105 | -2.702129 | 8.01316 | -0.159395 | 3.144298 | 1.62272 | 1,065.867331 | 21.955301 | 16.102913 | 18.431267 | 14.041418 | 8.986131 | 10.621712 | 7.608304 | 10.19359 | 5.250882 | 7.452353 | 3.893054 | 6.094901 | -2.23 | 4,159,133.087257 | 21.01927 | 7.176983 | 3.069591 | 185.409728 | 19.846321 | 34.475181 | 0 | 5.90718 | 5.90718 | 5.969305 | 9.589074 | 4.794537 | 0 | 11.761885 | 34.42491 | 32.903946 | 10.310474 | 10.045267 | 24.013234 | 52.747429 | 0 | 15.373362 | 0 | 42.975789 | 0 | 39.568067 | 0 | 11.257379 | 5.316789 | 0 | 0 | 34.963765 | 55.151342 | 9.589074 | 6.923737 | 29.96571 | 22.722196 | 10.045267 | 11.257379 | 0 | 112.74 | 39.988242 | 19.490139 | 0 | 17.017627 | 15.608718 | 0 | 16.661795 | 38.970313 | 0 | 10.473452 | 27.724975 | 4.517602 | 13.842745 | 38.663916 | 16.286355 | 0.645416 | -1.84374 | 3.091952 | 0 | 5.10131 | 0 | 0.368421 | 30 | 2 | 8 | 0 | 2 | 2 | 1 | 1 | 2 | 6 | 2 | 11 | 4 | 0 | 2 | 2 | 4 | 3.20212 | 111.678 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O |
3,040 | 12.936735 | 12.936735 | 0.130793 | -0.136975 | 0.652719 | 309.494 | 274.214 | 309.266779 | 128 | 0 | 0.311895 | -0.463895 | 0.463895 | 0.311895 | 1 | 1.590909 | 2.181818 | 16.535297 | 9.615084 | 2.467601 | -2.428097 | 2.486341 | -2.430863 | 5.77072 | -0.163818 | 2.5965 | 1.936817 | 326.326885 | 15.838653 | 14.740555 | 14.740555 | 10.725511 | 9.622099 | 9.622099 | 7.214535 | 7.214535 | 6.074053 | 6.074053 | 4.567895 | 4.567895 | -0.57 | 114,495.270896 | 17.778715 | 8.90499 | 4.244924 | 136.331448 | 9.636773 | 6.606882 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 52.372404 | 44.690705 | 6.544756 | 5.41499 | 9.5314 | 5.969305 | 0 | 4.89991 | 11.332897 | 78.055691 | 26.241151 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37.110366 | 9.5314 | 11.332897 | 78.055691 | 0 | 0 | 0 | 0 | 29.54 | 0 | 4.794537 | 0 | 11.384296 | 12.524788 | 32.475912 | 51.366573 | 0 | 0 | 18.747384 | 4.736863 | 5.79165 | 0 | 15.2576 | 0 | -0.136975 | 0.716444 | 0 | 12.29781 | 7.823471 | 0 | 0.947368 | 22 | 0 | 3 | 2 | 0 | 2 | 0 | 0 | 0 | 3 | 0 | 3 | 7 | 2 | 0 | 2 | 2 | 4.4022 | 90.84 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 |
3,041 | 11.439665 | 11.439665 | 0.015084 | -0.352588 | 0.752145 | 236.231 | 224.135 | 236.09094 | 90 | 0 | 0.300316 | -0.393676 | 0.393676 | 0.300316 | 1.529412 | 2.411765 | 3.176471 | 16.526001 | 10.224404 | 2.268533 | -2.132791 | 2.287799 | -2.144422 | 5.683206 | -0.020675 | 2.94292 | 2.016013 | 590.49369 | 11.828063 | 9.036072 | 9.036072 | 8.292025 | 5.458792 | 5.458792 | 4.029408 | 4.029408 | 2.978407 | 2.978407 | 2.117709 | 2.117709 | -1.73 | 16,439.153876 | 10.42563 | 3.935096 | 1.63312 | 96.079324 | 14.827369 | 11.875078 | 5.516701 | 0 | 0 | 5.559267 | 9.361637 | 4.983979 | 4.983979 | 0 | 0 | 12.841643 | 0 | 25.365489 | 9.84339 | 11.163878 | 0 | 19.519035 | 0 | 25.173511 | 6.606882 | 23.008444 | 0 | 0 | 5.559267 | 0 | 0 | 0 | 37.336411 | 4.736863 | 0 | 19.069544 | 17.449177 | 0 | 11.163878 | 0 | 93.03 | 0 | 4.794537 | 0 | 24.498016 | 11.163878 | 12.841643 | 6.32732 | 10.89442 | 0 | 14.951936 | 9.84339 | 7.40535 | 0 | 21.974982 | 9.021016 | 0.561429 | 0 | 0 | 4.188805 | 0.015084 | 0 | 0.5 | 17 | 2 | 7 | 0 | 1 | 1 | 0 | 2 | 2 | 6 | 2 | 7 | 2 | 0 | 1 | 1 | 3 | -0.2105 | 58.3785 | 0 | 1 | 1 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC(OC1CO)N2C=NC3=C2NC=NC3=O |
3,042 | 9.677404 | 9.677404 | 0.183672 | -0.46145 | 0.725642 | 235.247 | 222.143 | 235.106925 | 90 | 0 | 0.167055 | -0.390255 | 0.390255 | 0.167055 | 1.470588 | 2.294118 | 3 | 16.532638 | 10.183152 | 2.322911 | -2.117767 | 2.303225 | -2.150601 | 5.806243 | -0.006321 | 2.846148 | 2.043517 | 544.619875 | 11.991199 | 9.315525 | 9.315525 | 8.164704 | 5.43088 | 5.43088 | 4.181864 | 4.181864 | 3.054045 | 3.054045 | 2.052159 | 2.052159 | -1.73 | 13,450.89775 | 10.42563 | 3.64121 | 1.546658 | 97.257693 | 15.577058 | 18.071922 | 11.46504 | 0 | 0 | 0 | 4.5671 | 14.951936 | 0 | 0 | 0 | 6.923737 | 6.420822 | 18.535253 | 9.84339 | 16.981741 | 0 | 19.519035 | 0 | 31.780393 | 5.733667 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 36.833495 | 4.736863 | 0 | 19.57246 | 12.65464 | 0 | 11.163878 | 0 | 99.08 | 6.103966 | 5.106527 | 0 | 12.331868 | 23.402562 | 0 | 6.32732 | 10.89442 | 6.923737 | 14.951936 | 10.47053 | 7.415509 | 0 | 12.186353 | 9.677404 | 6.894505 | 0.347541 | 0 | 2.63828 | 1.840408 | 0 | 0.5 | 17 | 3 | 7 | 0 | 1 | 1 | 0 | 2 | 2 | 7 | 2 | 7 | 1 | 0 | 1 | 1 | 3 | 0.0768 | 59.9432 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)O |
3,043 | 10.723093 | 10.723093 | 0.062778 | -0.745093 | 0.274741 | 169.136 | 162.08 | 169.037508 | 64 | 0 | 0.274277 | -0.50426 | 0.50426 | 0.274277 | 1.25 | 1.916667 | 2.416667 | 16.467083 | 10.170411 | 2.060619 | -1.998661 | 2.239754 | -2.176832 | 5.934569 | 0.070569 | 2.082629 | 3.045564 | 310.274728 | 9.137828 | 5.98194 | 5.98194 | 5.647066 | 3.112978 | 3.112978 | 2.144421 | 2.144421 | 1.339148 | 1.339148 | 0.729226 | 0.729226 | -1.75 | 497.748409 | 8.347561 | 3.100416 | 1.457309 | 67.844469 | 10.213055 | 0 | 11.499024 | 0 | 5.90718 | 0 | 10.00179 | 5.480097 | 0 | 0 | 0 | 18.199101 | 5.563451 | 0 | 20.214845 | 5.90718 | 0 | 5.480097 | 0 | 0 | 0 | 23.762553 | 0 | 11.499024 | 5.480097 | 0 | 11.499024 | 0 | 21.327488 | 0 | 0 | 10.357989 | 18.199101 | 0 | 0 | 0 | 89.79 | 11.656692 | 4.794537 | 0 | 11.312963 | 0 | 12.132734 | 11.546464 | 0 | 0 | 0 | 15.420308 | 0 | 0 | 10.723093 | 25.991585 | 1.459034 | -1.466769 | 3.459722 | 0 | 0 | 0 | 0 | 12 | 4 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 5 | 1 | 0 | 0 | 0 | 1 | 0.2168 | 39.0243 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1C(=O)NO)O)O |
3,044 | 11.507577 | 11.507577 | 0 | -4.873656 | 0.077102 | 498.496 | 490.432 | 497.906059 | 144 | 0 | 1 | -0.744019 | 1 | 0.744019 | 0.933333 | 1.433333 | 1.9 | null | null | null | null | null | null | null | null | 2.598916 | 0.000004 | 1,265.125836 | 20.949383 | 15.595712 | 22.861699 | 13.05721 | 7.078192 | 11.119434 | 5.059783 | 8.796609 | 3.30154 | 5.758207 | 2.164135 | 4.148316 | -0.36 | 891,212.621745 | 29.64 | 12.619079 | 8.291237 | 227.112526 | 9.1055 | 25.637507 | 0 | 0 | 0 | 59.114572 | 0 | 16.835594 | 10.254296 | 0 | 24.284774 | 59.37213 | 4.895483 | 20.639615 | 85.055666 | 67.2167 | 5.261892 | 0 | 4.992405 | 14.68645 | 0 | 47.525105 | 0 | 5.401253 | 59.114572 | 5.687386 | 0 | 23.979758 | 31.102356 | 20.236254 | 10.663145 | 11.126903 | 56.077058 | 0 | 12.15204 | 0 | 150.55 | 30.027221 | 25.941094 | 0 | 80.824345 | 11.761885 | 12.132734 | 36.417508 | 5.401253 | 5.161262 | 17.210278 | 5.261892 | 69.045122 | 5.10393 | 2.666883 | 12.473774 | 0.025786 | 0 | 7.405838 | 2.355728 | 0 | -9.743727 | 0 | 30 | 0 | 8 | 0 | 0 | 0 | 2 | 0 | 2 | 10 | 0 | 14 | 6 | 0 | 0 | 0 | 2 | -3.01932 | 103.8944 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | C1=CC(=C(C=C1N=C=S)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)SC#N)S(=O)(=O)[O-].[Na+].[Na+] |
3,045 | 11.628688 | 11.628688 | 0.044058 | -4.61131 | 0.166692 | 454.532 | 444.452 | 453.94217 | 144 | 0 | 0.294692 | -0.281775 | 0.294692 | 0.281775 | 0.964286 | 1.5 | 2 | 32.241288 | 10.11943 | 2.170771 | -2.062705 | 2.275131 | -2.01626 | 8.033502 | 0.480259 | 2.598916 | 2.605917 | 1,254.525056 | 20.949383 | 13.673643 | 16.939629 | 13.05721 | 7.110008 | 11.214879 | 5.101667 | 8.922262 | 3.318678 | 5.809621 | 2.177911 | 4.189645 | -2.36 | 891,212.621745 | 21.934664 | 8.763314 | 5.57036 | 170.285727 | 0 | 15.19222 | 0 | 0 | 20.236254 | 0 | 9.1055 | 0 | 27.08989 | 0 | 24.284774 | 59.37213 | 4.895483 | 10.848648 | 25.941094 | 67.2167 | 5.261892 | 0 | 4.992405 | 14.68645 | 0 | 47.525105 | 0 | 5.401253 | 0 | 5.687386 | 0 | 23.979758 | 31.102356 | 20.236254 | 10.663145 | 11.126903 | 56.077058 | 0 | 12.15204 | 0 | 144.89 | 30.027221 | 25.941094 | 0 | 16.814289 | 16.657368 | 12.132734 | 36.417508 | 5.401253 | 0 | 22.37154 | 5.261892 | 65.354524 | 5.161515 | 3.006398 | 12.550022 | 0.241602 | 0 | 7.747026 | 2.491284 | 0 | -9.219036 | 0 | 28 | 2 | 8 | 0 | 0 | 0 | 2 | 0 | 2 | 8 | 2 | 12 | 6 | 0 | 0 | 0 | 2 | 3.65788 | 107.5972 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)SC#N)S(=O)(=O)O |
3,046 | 6.824159 | 6.824159 | 0.046682 | -1.374691 | 0.342678 | 380.913 | 372.849 | 377.870631 | 104 | 0 | 0.166359 | -0.368961 | 0.368961 | 0.166359 | 0.842105 | 1.263158 | 1.684211 | 35.540309 | 9.72507 | 2.889332 | -2.375104 | 2.836424 | -2.46008 | 6.653212 | 0.237344 | 2.911522 | 1.802907 | 516.422862 | 13.533016 | 9.347244 | 13.882817 | 8.775728 | 6.249145 | 8.516932 | 6.306182 | 9.581834 | 5.923294 | 10.215793 | 5.298209 | 8.434422 | 1.44 | 38,778.566438 | 12.932158 | 3.201411 | 0.985958 | 139.967998 | 4.736863 | 9.748345 | 4.333354 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 46.40376 | 30.092446 | 0 | 22.272505 | 4.736863 | 69.605639 | 0 | 0 | 23.671624 | 32.710453 | 0 | 10.064573 | 0 | 0 | 0 | 0 | 0 | 69.605639 | 26.289631 | 4.736863 | 23.671624 | 6.420822 | 10.064573 | 0 | 0 | 0 | 12.53 | 14.081699 | 0 | 0 | 24.043745 | 21.900385 | 6.420822 | 0 | 0 | 0 | 0 | 74.342502 | 4.346471 | 39.523775 | -2.17162 | 0.642284 | 0 | 0.775802 | 0 | 1.633288 | 0 | 0 | 0.833333 | 19 | 0 | 1 | 4 | 1 | 5 | 0 | 0 | 0 | 1 | 0 | 7 | 0 | 3 | 1 | 4 | 5 | 4.4814 | 77.575 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl |
3,047 | 9.392663 | 9.392663 | 0.26006 | 0.26006 | 0.796672 | 266.34 | 248.196 | 266.13068 | 102 | 0 | 0.115118 | -0.507966 | 0.507966 | 0.115118 | 0.65 | 0.95 | 1.2 | 16.256444 | 9.917269 | 2.087631 | -2.127657 | 2.320373 | -1.900017 | 6.042938 | 0.474443 | 2.47019 | 2.438615 | 572.623369 | 14.535169 | 11.66793 | 11.66793 | 9.651397 | 6.571999 | 6.571999 | 4.498449 | 4.498449 | 3.224139 | 3.224139 | 2.237319 | 2.237319 | -2.48 | 36,558.819123 | 13.940303 | 6.109872 | 2.912171 | 118.887411 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.417508 | 60.386055 | 0 | 0 | 10.213055 | 11.146209 | 0 | 0 | 0 | 13.847474 | 0 | 71.80988 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 10.213055 | 0 | 0 | 24.974377 | 60.682977 | 0 | 11.146209 | 0 | 40.46 | 0 | 10.213055 | 0 | 11.499024 | 0 | 22.273112 | 0 | 24.265468 | 38.112943 | 12.15204 | 0 | 0 | 0 | 0 | 18.785326 | 4.286416 | 0.52012 | 14.323467 | 4.10034 | 3.984331 | 0 | 0.111111 | 20 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 2 | 3 | 0 | 0 | 0 | 2 | 4.6046 | 83.5156 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O |
3,048 | 12.22308 | 12.22308 | 0.342222 | -2.956352 | 0.712301 | 242.255 | 223.103 | 242.107181 | 90 | 0 | 0.334504 | -0.308639 | 0.334504 | 0.308639 | 1.0625 | 1.5625 | 2 | 31.191355 | 10.166822 | 2.231307 | -2.164196 | 2.506456 | -1.985467 | 7.525246 | 0.218922 | 2.219651 | 2.748341 | 349.031552 | 12.018662 | 10.10268 | 10.997107 | 7.593465 | 5.530435 | 7.258335 | 3.590167 | 5.644603 | 2.148417 | 4.204047 | 1.439043 | 3.14097 | -0.63 | 3,222.933024 | 13.435062 | 6.190668 | 4.088263 | 97.311087 | 9.047494 | 0 | 0 | 0 | 0 | 7.595762 | 4.565048 | 0 | 0 | 0 | 29.82892 | 26.334663 | 0 | 19.375674 | 13.612543 | 7.595762 | 0 | 0 | 0 | 26.933122 | 13.213764 | 35.392371 | 0 | 0 | 0 | 0 | 0 | 7.595762 | 13.213764 | 19.774453 | 6.923737 | 24.974377 | 24.265468 | 0 | 0 | 0 | 35.53 | 7.595762 | 4.565048 | 0 | 0 | 19.375674 | 5.563451 | 5.563451 | 0 | 45.03668 | 0 | 9.047494 | 22.69784 | 0 | 0 | 0 | 2.168737 | 0 | 7.911881 | 0.342222 | 6.474561 | -2.956352 | 0.5 | 16 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 4 | 6 | 0 | 0 | 0 | 1 | 3.76112 | 65.7415 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOP(=O)(CC1=CC=C(C=C1)C)OCC |
3,049 | 10.383013 | 10.383013 | 0.164919 | -1.036157 | 0.452213 | 162.141 | 152.061 | 162.052823 | 64 | 0 | 0.518063 | -0.434157 | 0.518063 | 0.434157 | 1 | 1.363636 | 1.636364 | 16.810696 | 10.863827 | 2.099734 | -2.005918 | 1.888019 | -2.141681 | 5.762677 | 0.040909 | 1.874181 | 3.489962 | 125.908069 | 8.690234 | 6.455455 | 6.455455 | 5.201907 | 3.216309 | 3.216309 | 1.468087 | 1.468087 | 0.691044 | 0.691044 | 0.362669 | 0.362669 | -1.26 | 209.908218 | 9.74 | 5.519191 | 5.197666 | 64.227641 | 14.210589 | 0 | 0 | 0 | 0 | 12.310731 | 0 | 9.589074 | 0 | 0 | 0 | 13.847474 | 0 | 13.213764 | 23.799663 | 12.310731 | 0 | 0 | 0 | 13.847474 | 13.213764 | 0 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 25.524495 | 14.210589 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 61.83 | 12.310731 | 9.589074 | 0 | 13.213764 | 0 | 0 | 0 | 13.847474 | 0 | 14.210589 | 0 | 12.602613 | 0 | 20.766026 | 0 | 0 | 0 | 0 | -2.072315 | 3.537009 | 0 | 0.666667 | 11 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 5 | 2 | 0 | 0 | 0 | 0 | 1.316 | 35.129 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)OC(=O)OCC |
3,050 | 11.900374 | 11.900374 | 0.197315 | 0.197315 | 0.654165 | 199.298 | 178.13 | 199.168462 | 82 | 0 | 0.319569 | -0.325211 | 0.325211 | 0.319569 | 1.142857 | 1.642857 | 2.071429 | 16.170059 | 10.32342 | 2.21323 | -2.350418 | 2.034209 | -2.513262 | 5.740388 | 0.125186 | 2.202475 | 2.439818 | 183.806132 | 10.552042 | 9.49253 | 9.49253 | 6.685071 | 5.410131 | 5.410131 | 3.745188 | 3.745188 | 2.807759 | 2.807759 | 1.691864 | 1.691864 | -0.77 | 1,444.823681 | 11.305586 | 5.195357 | 2.60754 | 86.458922 | 14.699729 | 0 | 0 | 0 | 0 | 6.031115 | 0 | 4.794537 | 0 | 0 | 0 | 20.895146 | 39.268538 | 0 | 4.794537 | 6.031115 | 0 | 14.699729 | 0 | 13.847474 | 46.31621 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 67.047054 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 26.79 | 0 | 4.794537 | 0 | 6.031115 | 0 | 39.268538 | 0 | 0 | 23.647294 | 11.947582 | 0 | 0 | 0 | 17.988005 | 0 | 0 | 0 | 0.197315 | 0 | 9.384893 | 2.096455 | 0.9 | 14 | 0 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 4 | 2 | 0 | 1 | 1 | 1 | 0.6956 | 57.387 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | CCN(CC)C(=O)N1CCN(CC1)C |
3,051 | 10.964817 | 10.964817 | 0.000836 | -1.240624 | 0.181917 | 393.349 | 370.165 | 393.138344 | 154 | 0 | 0.317218 | -0.480286 | 0.480286 | 0.317218 | 0.407407 | 0.592593 | 0.814815 | 16.381447 | 10.328137 | 2.186836 | -2.267365 | 1.967988 | -2.45045 | 5.728672 | -0.143156 | 2.462061 | 4.845969 | 481.261225 | 20.982763 | 14.482911 | 14.482911 | 12.488979 | 7.752472 | 7.752472 | 5.666151 | 5.666151 | 3.259247 | 3.259247 | 2.220069 | 2.220069 | -2.77 | 264,720.831109 | 24.23 | 12.561799 | 14.120625 | 153.541779 | 25.532637 | 0 | 0 | 0 | 0 | 29.846526 | 38.672415 | 0 | 0 | 0 | 0 | 0 | 26.179026 | 32.723782 | 49.505323 | 29.846526 | 0 | 14.699729 | 0 | 0 | 58.902808 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 128.9817 | 23.972686 | 0 | 0 | 0 | 0 | 0 | 0 | 196.22 | 62.570308 | 23.972686 | 0 | 26.179026 | 0 | 9.799819 | 4.89991 | 0 | 0 | 0 | 25.532637 | 0 | 0 | 57.609199 | 44.115636 | 0 | -6.155979 | 0 | 0 | -2.735523 | 0 | 0.642857 | 27 | 5 | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 5 | 13 | 16 | 0 | 0 | 0 | 0 | -2.6846 | 87.499 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 5 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O |
3,052 | 9.41068 | 9.41068 | 0.284153 | 0.284153 | 0.779698 | 268.356 | 248.196 | 268.14633 | 104 | 0 | 0.115118 | -0.507966 | 0.507966 | 0.115118 | 0.65 | 0.95 | 1.2 | 16.256444 | 9.910874 | 2.086574 | -2.139846 | 2.32037 | -1.910889 | 5.903595 | 0.474432 | 2.47019 | 2.521518 | 536.820278 | 14.535169 | 11.927443 | 11.927443 | 9.651397 | 6.961268 | 6.961268 | 4.757962 | 4.757962 | 3.502916 | 3.502916 | 2.508716 | 2.508716 | -2.22 | 36,558.819123 | 14.194644 | 6.286952 | 3.020902 | 119.577014 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 38.112943 | 59.380224 | 0 | 0 | 10.213055 | 11.146209 | 0 | 0 | 0 | 26.689118 | 0 | 59.65784 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 10.213055 | 0 | 0 | 37.816021 | 48.530937 | 0 | 11.146209 | 0 | 40.46 | 0 | 10.213055 | 0 | 11.499024 | 0 | 23.968546 | 11.146209 | 24.265468 | 24.265468 | 13.847474 | 0 | 0 | 0 | 0 | 18.821359 | 4.821139 | 0.568305 | 14.664023 | 1.850843 | 4.274331 | 0 | 0.222222 | 20 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 2 | 4 | 0 | 0 | 0 | 2 | 4.8286 | 83.6096 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O |
3,053 | 11.4649 | 11.4649 | 0.761435 | -0.890569 | 0.864692 | 309.453 | 282.237 | 309.209264 | 122 | 0 | 0.114639 | -0.380397 | 0.380397 | 0.114639 | 0.782609 | 1.304348 | 1.826087 | 16.284035 | 9.823326 | 2.304491 | -2.315706 | 2.33666 | -2.328694 | 5.352201 | 0.063804 | 2.638022 | 1.731282 | 535.805269 | 15.959973 | 13.824784 | 13.824784 | 11.288642 | 8.847211 | 8.847211 | 6.598179 | 6.598179 | 4.964305 | 4.964305 | 3.624592 | 3.624592 | -1.64 | 275,198.417004 | 16.225987 | 7.759547 | 4.012011 | 139.321213 | 10.006437 | 5.601051 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 67.084492 | 56.444459 | 0 | 0 | 5.106527 | 0 | 0 | 4.89991 | 0 | 37.705159 | 19.634269 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 29.640706 | 5.601051 | 0 | 43.231011 | 60.663671 | 0 | 0 | 0 | 23.47 | 5.601051 | 5.106527 | 0 | 0 | 0 | 30.513303 | 32.351978 | 0 | 60.663671 | 4.89991 | 0 | 0 | 0 | 2.541574 | 11.4649 | 1.090624 | 0 | 20.178951 | 5.787262 | 3.520022 | 0 | 0.428571 | 23 | 1 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 1 | 2 | 6 | 0 | 1 | 1 | 3 | 4.1886 | 95.4078 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O |
3,054 | 17.254177 | 17.254177 | 0.008919 | -2.31175 | 0.599021 | 494.531 | 462.275 | 494.21161 | 192 | 0 | 0.303155 | -0.45769 | 0.45769 | 0.303155 | 1.142857 | 1.8 | 2.4 | 19.148855 | 9.439878 | 2.775988 | -2.627466 | 2.712252 | -2.707083 | 6.011642 | -0.230896 | 2.968956 | 1.849275 | 1,052.300517 | 26.137464 | 20.599862 | 20.599862 | 16.146261 | 11.973385 | 11.973385 | 11.028873 | 11.028873 | 9.294107 | 9.294107 | 7.893149 | 7.893149 | -2.42 | 30,246,520.67439 | 25.66631 | 8.046899 | 3.223845 | 202.458757 | 14.580253 | 6.171675 | 23.659938 | 5.783245 | 0 | 11.938611 | 19.178149 | 8.78083 | 0 | 0 | 19.923495 | 49.829253 | 36.513267 | 6.103966 | 42.539232 | 23.5051 | 0 | 0 | 28.583699 | 77.426603 | 6.606882 | 23.801165 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 58.763962 | 28.651875 | 28.583699 | 53.881151 | 23.801165 | 0 | 0 | 0 | 106.97 | 82.241134 | 24.284676 | 8.78083 | 24.835569 | 0 | 19.923495 | 19.075777 | 13.847474 | 0 | 0 | 9.473726 | 43.469703 | 0 | 49.144613 | 11.404083 | -6.895478 | -4.765416 | 0 | 0.117622 | 6.524873 | 0 | 0.692308 | 35 | 1 | 7 | 4 | 0 | 4 | 0 | 0 | 0 | 7 | 1 | 9 | 4 | 3 | 0 | 3 | 4 | 2.9853 | 119.3178 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F |
3,055 | 17.105846 | 17.105846 | 0.041904 | -2.153613 | 0.611154 | 478.576 | 442.288 | 478.253081 | 188 | 0 | 0.311158 | -0.457272 | 0.457272 | 0.311158 | 1.205882 | 1.852941 | 2.470588 | 19.148853 | 9.445248 | 2.726506 | -2.619338 | 2.696068 | -2.679392 | 6.011081 | -0.202053 | 2.985526 | 1.668454 | 979.995105 | 25.430357 | 20.860715 | 20.860715 | 15.569075 | 12.233021 | 12.233021 | 12.430851 | 12.430851 | 9.273179 | 9.273179 | 7.699736 | 7.699736 | -1.89 | 17,887,365.425348 | 25.210338 | 7.805991 | 3.362476 | 199.548631 | 9.84339 | 12.778557 | 17.23525 | 0 | 0 | 5.969305 | 14.383612 | 8.78083 | 0 | 0 | 19.923495 | 81.933361 | 17.250803 | 11.518957 | 33.007832 | 17.535795 | 0 | 0 | 39.916596 | 78.74929 | 6.606882 | 23.801165 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 47.193606 | 19.120475 | 39.916596 | 60.804888 | 23.801165 | 0 | 0 | 0 | 80.67 | 51.99449 | 19.490139 | 8.78083 | 48.423932 | 6.420822 | 0 | 18.22806 | 27.694949 | 13.847474 | 0 | 4.736863 | 37.827923 | 0 | 37.427435 | 11.302669 | -4.988331 | -2.890333 | 0 | 1.345602 | 10.141702 | 0 | 0.740741 | 34 | 1 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 1 | 7 | 3 | 3 | 0 | 3 | 4 | 4.3258 | 122.0918 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)F)C)F |
3,056 | 17.092992 | 17.092992 | 0.052384 | -2.145758 | 0.570007 | 478.576 | 442.288 | 478.253081 | 188 | 0 | 0.305718 | -0.457657 | 0.457657 | 0.305718 | 1.235294 | 1.941176 | 2.617647 | 19.148853 | 9.445249 | 2.726305 | -2.619325 | 2.695944 | -2.679367 | 6.011033 | -0.201973 | 3.034936 | 1.629545 | 943.304937 | 25.051677 | 20.482036 | 20.482036 | 15.895755 | 12.543681 | 12.543681 | 11.368955 | 11.368955 | 9.425154 | 9.425154 | 7.891459 | 7.891459 | -1.89 | 25,538,563.971259 | 25.210338 | 8.647632 | 3.522362 | 199.548631 | 9.84339 | 12.778557 | 17.23525 | 0 | 0 | 5.969305 | 14.383612 | 8.78083 | 0 | 0 | 33.268053 | 67.582971 | 23.671624 | 6.103966 | 33.007832 | 17.535795 | 0 | 0 | 34.501605 | 84.16428 | 6.606882 | 23.801165 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 47.193606 | 19.120475 | 34.501605 | 66.219879 | 23.801165 | 0 | 0 | 0 | 80.67 | 46.5795 | 19.490139 | 8.78083 | 54.844753 | 12.841643 | 6.420822 | 18.22806 | 6.923737 | 20.771212 | 0 | 4.736863 | 37.742755 | 0 | 37.107883 | 11.293104 | -4.21445 | -2.746866 | 0 | 3.202543 | 7.031698 | 0 | 0.740741 | 34 | 1 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 1 | 7 | 6 | 3 | 0 | 3 | 4 | 4.4699 | 122.1618 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C |
3,057 | 13.519591 | 13.519591 | 0.068426 | -1.322343 | 0.860782 | 250.2 | 242.136 | 250.044151 | 92 | 0 | 0.338992 | -0.507052 | 0.507052 | 0.338992 | 1.055556 | 1.777778 | 2.388889 | 19.145455 | 10.016845 | 2.12838 | -2.059078 | 2.277096 | -1.97244 | 5.921126 | 0.069352 | 2.296778 | 2.575667 | 623.628576 | 13.284093 | 9.022706 | 9.022706 | 8.486071 | 5.00537 | 5.00537 | 3.661249 | 3.661249 | 2.469098 | 2.469098 | 1.598466 | 1.598466 | -2.43 | 10,477.901213 | 12.038232 | 4.444357 | 2.151301 | 100.9345 | 10.213055 | 22.947405 | 0 | 0 | 0 | 5.969305 | 0 | 13.575367 | 0 | 0 | 6.066367 | 29.82892 | 11.629819 | 0 | 23.788422 | 5.969305 | 0 | 0 | 0 | 0 | 0 | 53.596096 | 0 | 16.876415 | 0 | 8.78083 | 5.749512 | 0 | 16.18236 | 0 | 11.634442 | 10.357989 | 36.398202 | 0 | 11.126903 | 0 | 57.53 | 23.353259 | 18.681895 | 0 | 16.690354 | 6.066367 | 18.199101 | 12.132734 | 0 | 0 | 0 | 5.106527 | 26.280336 | 0 | 10.830594 | 18.16778 | -0.015903 | -3.239672 | 6.643532 | 0 | 0 | 0 | 0 | 18 | 2 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 5 | 2 | 0 | 0 | 0 | 2 | 3.0356 | 60.4181 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O |
3,058 | 17.247858 | 17.247858 | 0.014788 | -2.300358 | 0.54731 | 508.558 | 474.286 | 508.22726 | 198 | 0 | 0.306288 | -0.457691 | 0.457691 | 0.306288 | 1.222222 | 1.916667 | 2.555556 | 19.148856 | 9.440385 | 2.76089 | -2.627032 | 2.702375 | -2.703756 | 6.011617 | -0.228962 | 3.078443 | 1.796315 | 1,052.722382 | 26.681434 | 21.143832 | 21.143832 | 16.763546 | 12.613324 | 12.613324 | 11.15259 | 11.15259 | 9.347801 | 9.347801 | 7.607567 | 7.607567 | -2.42 | 58,572,261.213285 | 26.637622 | 8.853537 | 3.52116 | 208.823699 | 14.580253 | 6.171675 | 23.659938 | 5.783245 | 0 | 11.938611 | 19.178149 | 8.78083 | 0 | 0 | 19.923495 | 62.670896 | 30.092446 | 6.103966 | 42.539232 | 23.5051 | 0 | 0 | 22.665793 | 89.765331 | 6.606882 | 23.801165 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 58.763962 | 28.651875 | 22.665793 | 66.219879 | 23.801165 | 0 | 0 | 0 | 106.97 | 76.323228 | 24.284676 | 8.78083 | 37.677213 | 6.420822 | 12.999757 | 19.075777 | 13.847474 | 0 | 0 | 9.473726 | 43.606544 | 0 | 49.623427 | 11.421189 | -6.801876 | -3.961878 | 0 | 0.783296 | 5.495964 | 0 | 0.703704 | 36 | 1 | 7 | 4 | 0 | 4 | 0 | 0 | 0 | 7 | 1 | 9 | 6 | 3 | 0 | 3 | 4 | 3.5195 | 124.0048 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C |
3,059 | 12.55798 | 12.55798 | 0.024309 | -0.995686 | 0.188482 | 764.95 | 700.438 | 764.434692 | 306 | 0 | 0.330661 | -0.45798 | 0.45798 | 0.330661 | 0.685185 | 1.296296 | 1.888889 | 16.740891 | 9.429064 | 2.675132 | -2.635038 | 2.696813 | -2.621137 | 5.849953 | -0.335843 | 3.658706 | 0.826308 | 1,374.417685 | 38.318898 | 32.586747 | 32.586747 | 25.59003 | 20.839304 | 20.839304 | 18.737586 | 18.737586 | 15.858281 | 15.858281 | 12.782751 | 12.782751 | -1.23 | 980,956,654,694.5042 | 39.589217 | 14.857671 | 6.822363 | 318.528191 | 58.690678 | 24.918781 | 18.87008 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 13.847474 | 113.218325 | 30.753475 | 48.328816 | 63.485215 | 5.969305 | 0 | 0 | 34.501605 | 197.17934 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 123.619619 | 37.952578 | 34.501605 | 111.668545 | 11.649125 | 0 | 0 | 0 | 182.83 | 79.406828 | 30.327174 | 0 | 54.00153 | 18.442694 | 63.360499 | 0 | 19.923495 | 6.923737 | 13.847474 | 33.158041 | 42.202195 | 0 | 11.925134 | 54.978894 | 0.215207 | 1.133497 | 0 | 1.903738 | 10.391335 | 0 | 0.926829 | 54 | 5 | 13 | 4 | 4 | 8 | 0 | 0 | 0 | 13 | 5 | 13 | 7 | 4 | 3 | 7 | 8 | 3.2473 | 191.221 | 0 | 5 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O |
3,060 | 12.568397 | 12.568397 | 0.045206 | -1.012485 | 0.162215 | 780.949 | 716.437 | 780.429607 | 312 | 0 | 0.330661 | -0.45798 | 0.45798 | 0.330661 | 0.690909 | 1.290909 | 1.872727 | 16.740962 | 9.42215 | 2.705647 | -2.646608 | 2.6968 | -2.666418 | 5.850099 | -0.335924 | 3.673754 | 0.837498 | 1,409.003742 | 39.189141 | 32.904204 | 32.904204 | 26.01075 | 20.940873 | 20.940873 | 18.815636 | 18.815636 | 15.951629 | 15.951629 | 12.762329 | 12.762329 | -1.27 | 1,464,396,350,590.4775 | 40.506603 | 15.08066 | 6.950374 | 323.322425 | 63.797205 | 24.918781 | 18.87008 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 13.847474 | 106.797504 | 30.753475 | 54.432782 | 68.591742 | 5.969305 | 0 | 0 | 34.501605 | 196.862485 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 134.830113 | 37.952578 | 34.501605 | 105.247724 | 11.649125 | 0 | 0 | 0 | 203.06 | 90.925785 | 35.433702 | 0 | 61.111327 | 18.759549 | 44.098034 | 0 | 19.923495 | 13.847474 | 6.923737 | 33.158041 | 42.076093 | 0 | 11.94416 | 66.866961 | -0.891761 | 0.204182 | 0 | -1.511881 | 9.895579 | 0 | 0.926829 | 55 | 6 | 14 | 4 | 4 | 8 | 0 | 0 | 0 | 14 | 6 | 14 | 7 | 4 | 3 | 7 | 8 | 2.2181 | 192.6108 | 0 | 6 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O |
3,061 | 10.641019 | 10.641019 | 0.00625 | -0.357998 | 0.857564 | 301.386 | 278.202 | 301.167794 | 118 | 0 | 0.165449 | -0.492857 | 0.492857 | 0.165449 | 1.363636 | 2.227273 | 3.045455 | 16.535025 | 9.512264 | 2.648152 | -2.579737 | 2.631525 | -2.657434 | 5.607096 | -0.099307 | 2.876124 | 1.795147 | 645.464594 | 15.060113 | 13.210559 | 13.210559 | 10.663869 | 8.41859 | 8.41859 | 7.46316 | 7.46316 | 6.768174 | 6.768174 | 5.86046 | 5.86046 | -1.26 | 226,722.000407 | 13.203944 | 4.176806 | 1.32405 | 130.568542 | 19.480163 | 6.103966 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 56.823439 | 17.020283 | 13.213764 | 14.580253 | 0 | 0 | 4.89991 | 5.917906 | 49.348051 | 20.702226 | 23.259637 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 48.958437 | 11.835812 | 5.917906 | 30.389368 | 12.132734 | 0 | 0 | 0 | 41.93 | 0 | 5.106527 | 0 | 17.622923 | 11.959747 | 43.727067 | 11.126903 | 7.109798 | 6.066367 | 18.013949 | 9.473726 | 11.905715 | 0 | 2.523654 | 10.641019 | 2.774907 | 2.338252 | 4.83169 | 3.691054 | 1.087139 | 3.95657 | 0.666667 | 22 | 1 | 4 | 2 | 2 | 4 | 1 | 0 | 1 | 4 | 1 | 4 | 1 | 1 | 1 | 2 | 5 | 1.7251 | 82.5578 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O |
3,062 | 13.764911 | 13.764911 | 0.031428 | -1.522459 | 0.442078 | 481.633 | 442.321 | 481.282823 | 190 | 0 | 0.306484 | -0.447738 | 0.447738 | 0.306484 | 1.114286 | 1.857143 | 2.6 | 16.562795 | 9.592775 | 2.67347 | -2.48714 | 2.521524 | -2.613372 | 5.921576 | -0.1866 | 3.094816 | 1.752329 | 959.07863 | 25.164561 | 20.85893 | 20.85893 | 16.734925 | 13.018471 | 13.018471 | 10.789277 | 10.789277 | 8.317854 | 8.317854 | 6.301944 | 6.301944 | -2.44 | 62,530,226.443145 | 25.6469 | 10.669228 | 5.096387 | 208.003291 | 20.266706 | 0 | 0 | 5.601051 | 5.90718 | 5.969305 | 9.589074 | 0 | 0 | 0 | 75.751929 | 48.655655 | 18.380568 | 18.125839 | 24.538992 | 11.876485 | 0 | 5.316789 | 23.671624 | 82.64405 | 0 | 60.199367 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 45.940364 | 20.746759 | 23.671624 | 57.935856 | 54.635916 | 0 | 0 | 0 | 95.86 | 29.696195 | 19.802129 | 0 | 30.205654 | 30.753475 | 24.825916 | 0 | 0 | 49.407613 | 18.819461 | 4.736863 | 6.140923 | 0 | 26.871639 | 24.8089 | 0.218758 | -1.799019 | 9.663291 | 6.526512 | 8.318997 | 0 | 0.586207 | 35 | 3 | 6 | 1 | 2 | 3 | 1 | 0 | 1 | 5 | 3 | 6 | 2 | 1 | 1 | 2 | 4 | 3.7161 | 134.2033 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O |
3,063 | 14.629783 | 14.629783 | 0.164013 | -2.044999 | 0.408639 | 611.743 | 570.415 | 611.310769 | 236 | 0 | 0.280796 | -0.36088 | 0.36088 | 0.280796 | 1.155556 | 1.955556 | 2.733333 | 16.693542 | 9.719563 | 2.715802 | -2.484455 | 2.486741 | -2.711599 | 5.975872 | -0.321316 | 3.741443 | 1.116381 | 1,689.793438 | 31.249983 | 26.031849 | 26.031849 | 21.619683 | 16.339371 | 16.339371 | 14.044501 | 14.044501 | 11.249865 | 11.249865 | 8.991865 | 8.991865 | -3.73 | 25,655,722,183.837677 | 28.723882 | 10.137077 | 4.077406 | 262.235659 | 25.207114 | 12.083682 | 0 | 17.539345 | 11.818226 | 0 | 24.020384 | 0 | 0 | 0 | 56.312044 | 55.48768 | 54.487756 | 5.917906 | 24.227002 | 28.624464 | 0 | 25.000496 | 11.835812 | 81.631043 | 20.137185 | 71.418135 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 92.410513 | 31.962118 | 11.835812 | 55.7182 | 54.72778 | 0 | 10.902925 | 0 | 118.21 | 41.462705 | 19.490139 | 0 | 30.194928 | 32.351978 | 17.500974 | 21.413037 | 4.89991 | 44.17931 | 46.644294 | 4.736863 | 6.510454 | 0 | 51.404443 | 16.617958 | 2.749087 | -3.803285 | 14.482524 | 5.122215 | 4.678731 | 2.071207 | 0.514286 | 45 | 3 | 10 | 1 | 4 | 5 | 2 | 1 | 3 | 6 | 3 | 10 | 5 | 0 | 4 | 4 | 8 | 2.7172 | 166.5302 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C |
3,064 | 14.188117 | 14.188117 | 0.171241 | -2.026666 | 0.433136 | 583.689 | 546.393 | 583.279469 | 224 | 0 | 0.280215 | -0.36088 | 0.36088 | 0.280215 | 1.162791 | 1.976744 | 2.790698 | 16.692434 | 9.720105 | 2.695772 | -2.483843 | 2.470591 | -2.711443 | 5.971059 | -0.314711 | 3.699516 | 1.077421 | 1,640.791236 | 29.672633 | 24.454499 | 24.454499 | 20.676308 | 15.395995 | 15.395995 | 13.187398 | 13.187398 | 10.623171 | 10.623171 | 8.649192 | 8.649192 | -3.73 | 10,186,305,265.478508 | 26.864504 | 9.382821 | 3.855575 | 249.505775 | 25.207114 | 12.083682 | 0 | 17.539345 | 11.818226 | 0 | 24.020384 | 0 | 0 | 0 | 42.464569 | 62.411417 | 48.56985 | 5.917906 | 24.227002 | 28.624464 | 0 | 25.000496 | 5.917906 | 74.707305 | 20.137185 | 71.418135 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 92.410513 | 31.962118 | 5.917906 | 48.794463 | 54.72778 | 0 | 10.902925 | 0 | 118.21 | 29.626893 | 19.490139 | 0 | 36.112834 | 32.351978 | 17.500974 | 28.336774 | 4.89991 | 30.331835 | 46.644294 | 4.736863 | 6.24888 | 0 | 50.402231 | 16.230931 | 2.741398 | -3.311171 | 14.444942 | 5.126163 | 2.555836 | 2.060791 | 0.484848 | 43 | 3 | 10 | 1 | 4 | 5 | 2 | 1 | 3 | 6 | 3 | 10 | 4 | 0 | 4 | 4 | 8 | 2.0811 | 157.3662 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C |
3,065 | 14.328607 | 14.328607 | 0.150208 | -2.009331 | 0.526071 | 561.683 | 522.371 | 561.295119 | 218 | 0 | 0.280794 | -0.360871 | 0.360871 | 0.280794 | 1.219512 | 2 | 2.731707 | 16.693559 | 9.793989 | 2.718569 | -2.494269 | 2.485 | -2.717707 | 6.006614 | -0.323253 | 3.635785 | 1.251692 | 1,496.796897 | 29.007343 | 24.308234 | 24.308234 | 19.474724 | 14.877098 | 14.877098 | 13.124001 | 13.124001 | 10.052455 | 10.052455 | 7.971893 | 7.971893 | -3.21 | 2,298,664,605.677817 | 26.673904 | 8.894258 | 3.500237 | 239.218846 | 20.307204 | 12.083682 | 0 | 17.539345 | 11.818226 | 0 | 28.920294 | 0 | 0 | 0 | 45.903703 | 54.994417 | 42.149028 | 5.917906 | 24.227002 | 34.197569 | 0 | 25.000496 | 17.753718 | 76.718968 | 20.137185 | 41.598868 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 92.410513 | 25.541296 | 17.753718 | 51.663495 | 30.471965 | 0 | 16.476029 | 0 | 118.21 | 41.462705 | 19.490139 | 0 | 23.774106 | 25.931156 | 23.074078 | 15.849585 | 18.747384 | 33.037534 | 33.530255 | 4.736863 | 6.402218 | 0 | 50.396812 | 16.24397 | 2.784239 | -4.360387 | 4.801838 | 6.211821 | 8.323386 | 2.029436 | 0.580645 | 41 | 3 | 10 | 1 | 4 | 5 | 1 | 1 | 2 | 6 | 3 | 10 | 4 | 0 | 3 | 3 | 7 | 2.0402 | 151.8412 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
3,066 | 12.424064 | 12.424064 | 0.027762 | -1.66328 | 0.140907 | 586.675 | 540.307 | 586.298927 | 234 | 0 | 0.305715 | -0.465342 | 0.465342 | 0.305715 | 0.97561 | 1.682927 | 2.341463 | 16.706774 | 9.39735 | 2.752344 | -2.683103 | 2.705623 | -2.756586 | 5.711721 | -0.34249 | 3.448872 | 1.270638 | 1,027.755992 | 29.697942 | 23.709973 | 23.709973 | 19.219836 | 15.146859 | 15.146859 | 14.20168 | 14.20168 | 12.567612 | 12.567612 | 10.489288 | 10.489288 | -0.93 | 1,204,589,290.670137 | 30.111407 | 10.047924 | 4.054753 | 238.778671 | 55.062808 | 18.311899 | 6.290027 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 6.923737 | 50.863657 | 30.092446 | 60.667543 | 59.857345 | 5.969305 | 0 | 0 | 34.501605 | 125.43394 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 120.255181 | 19.005126 | 34.501605 | 65.214047 | 0 | 0 | 0 | 0 | 206.6 | 89.492568 | 45.646756 | 0 | 49.909225 | 25.869347 | 0 | 6.923737 | 0 | 6.923737 | 0 | 14.210589 | 16.77805 | 0 | 11.900572 | 89.656548 | -5.132632 | -1.629083 | 0 | -7.604368 | 3.19758 | 0 | 0.965517 | 41 | 8 | 12 | 4 | 2 | 6 | 0 | 0 | 0 | 12 | 8 | 12 | 4 | 4 | 2 | 6 | 6 | -1.4351 | 138.6224 | 0 | 8 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O |
3,067 | 11.289594 | 11.289594 | 0.492961 | -2.147435 | 0.088414 | 583.596 | 542.268 | 583.28132 | 232 | 0 | 0.187378 | -0.393567 | 0.393567 | 0.187378 | 0.825 | 1.425 | 1.95 | 16.761404 | 9.813934 | 2.600754 | -2.454125 | 2.387651 | -2.664216 | 5.763474 | -0.317297 | 3.13022 | 1.958389 | 911.231514 | 30.101565 | 21.911648 | 21.911648 | 18.707869 | 12.522831 | 12.522831 | 10.03546 | 10.03546 | 7.490685 | 7.490685 | 5.170591 | 5.170591 | -1.98 | 309,841,678.95484 | 32.533499 | 12.899694 | 6.111303 | 228.528721 | 88.051129 | 66.516464 | 24.499163 | 0 | 0 | 0 | 0 | 9.984809 | 0 | 0 | 0 | 13.971409 | 0 | 25.359571 | 59.799671 | 11.919109 | 0 | 5.316789 | 32.919479 | 98.166061 | 20.261436 | 0 | 0 | 0 | 28.251459 | 0 | 0 | 0 | 164.275088 | 18.947452 | 0 | 6.923737 | 9.984809 | 0 | 0 | 0 | 339.59 | 116.375197 | 40.852219 | 0 | 0 | 0 | 0 | 13.971409 | 0 | 0 | 15.301598 | 41.882122 | 23.167108 | 0 | 7.655945 | 86.970478 | 19.66108 | -1.006739 | -4.004916 | -16.932333 | -0.198696 | 1.438074 | 0.904762 | 40 | 17 | 19 | 1 | 2 | 3 | 0 | 0 | 0 | 15 | 13 | 19 | 9 | 1 | 2 | 3 | 3 | -8.3677 | 133.9407 | 0 | 8 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O |
3,068 | 10.077093 | 10.077093 | 0.121111 | -0.121111 | 0.469863 | 398.675 | 352.307 | 398.354866 | 164 | 0 | 0.05773 | -0.392797 | 0.392797 | 0.05773 | 0.965517 | 1.689655 | 2.413793 | 16.265903 | 9.608067 | 2.497491 | -2.437008 | 2.591894 | -2.351784 | 5.265329 | 0.111692 | 3.03569 | 1.740187 | 638.699262 | 21.181434 | 19.954921 | 19.954921 | 13.71907 | 12.478903 | 12.478903 | 11.262461 | 11.262461 | 8.991107 | 8.991107 | 6.499597 | 6.499597 | -0.82 | 2,806,428.60353 | 22.856063 | 9.544151 | 5.091122 | 180.300619 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 76.992713 | 92.289 | 0 | 6.103966 | 5.106527 | 0 | 0 | 0 | 40.922427 | 99.012963 | 0 | 35.450289 | 0 | 0 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 40.922427 | 92.908996 | 35.450289 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 6.103966 | 23.168709 | 37.016183 | 37.677213 | 5.573105 | 0 | 65.846504 | 0 | 0 | 0 | 0 | 10.077093 | 3.634504 | 4.28639 | 0 | 19.523132 | 14.395548 | 0 | 0.785714 | 29 | 1 | 1 | 3 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 1 | 5 | 3 | 0 | 3 | 3 | 7.7209 | 125.6658 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O |
3,069 | 3.338453 | 3.338453 | 0.952407 | 0.952407 | 0.529941 | 246.313 | 232.201 | 246.115698 | 92 | 0 | 0.045641 | -0.360878 | 0.360878 | 0.045641 | 0.631579 | 1.105263 | 1.631579 | 14.680245 | 10.036442 | 2.071745 | -1.984234 | 2.244805 | -1.840341 | 5.862765 | 1.22026 | 3.050597 | 1.823912 | 779.600534 | 12.65649 | 10.480609 | 10.480609 | 9.415816 | 6.516508 | 6.516508 | 4.895771 | 4.895771 | 3.73074 | 3.73074 | 2.760924 | 2.760924 | -2.48 | 67,287.021939 | 10.443206 | 4.022777 | 1.645623 | 110.635089 | 9.967957 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.398202 | 23.259637 | 40.620359 | 0 | 0 | 21.80585 | 0 | 9.967957 | 0 | 6.420822 | 0 | 72.051527 | 0 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 6.420822 | 0 | 11.126903 | 60.924624 | 0 | 21.80585 | 0 | 31.58 | 0 | 0 | 0 | 0 | 0 | 6.420822 | 32.932753 | 0 | 0 | 70.892581 | 0 | 0 | 0 | 6.676906 | 2.625521 | 5.106841 | 0 | 16.903324 | 5.187407 | 0 | 0 | 0.058824 | 19 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 4 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 4 | 4.24 | 79.4034 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43 |
3,070 | 10.80463 | 10.80463 | 0.02302 | -2.238683 | 0.600495 | 166.157 | 151.037 | 166.075881 | 62 | 0 | 0.319136 | -0.307871 | 0.319136 | 0.307871 | 1 | 1.3 | 1.5 | 31.139618 | 10.502007 | 2.035511 | -2.090305 | 2.268043 | -1.998375 | 7.32878 | 0.160835 | 1.577634 | 3.444387 | 99.560556 | 8.146264 | 6.879445 | 7.879445 | 4.519745 | 3.393178 | 4.617923 | 2.583212 | 3.554616 | 0.663855 | 1.991564 | 0.412678 | 1.238034 | 0.15 | 88.34748 | 10.15 | 4.888623 | 6.272699 | 62.669097 | 9.047494 | 0 | 0 | 0 | 0 | 8.254871 | 4.565048 | 0 | 0 | 0 | 0 | 27.694949 | 0 | 12.207933 | 13.612543 | 8.254871 | 0 | 0 | 0 | 39.902882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.254871 | 12.207933 | 13.612543 | 0 | 27.694949 | 0 | 0 | 0 | 0 | 35.53 | 8.254871 | 4.565048 | 0 | 12.207933 | 0 | 0 | 0 | 0 | 27.694949 | 0 | 9.047494 | 20.574722 | 0 | 0 | 0 | 0 | 0 | 0 | -0.046039 | 7.302593 | -2.238683 | 1 | 10 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 2.2261 | 41.4435 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)OP(=O)OC(C)C |
3,071 | 11.390278 | 11.390278 | 0.051312 | -2.804784 | 0.623687 | 180.184 | 163.048 | 180.091531 | 68 | 0 | 0.327627 | -0.306 | 0.327627 | 0.306 | 1 | 1.272727 | 1.454545 | 31.191209 | 10.501954 | 2.193299 | -2.179779 | 2.455829 | -2.059977 | 7.525199 | 0.146217 | 1.530952 | 3.907836 | 139.764676 | 9.068914 | 7.826659 | 8.721086 | 4.833004 | 3.775742 | 5.765614 | 3.079657 | 5.043953 | 0.804588 | 2.413764 | 0.790747 | 2.372242 | 0.15 | 110.228516 | 11.15 | 4.244195 | 6.544089 | 68.618935 | 9.047494 | 0 | 0 | 0 | 0 | 7.595762 | 4.565048 | 0 | 0 | 0 | 0 | 27.694949 | 6.664826 | 12.207933 | 13.612543 | 7.595762 | 0 | 0 | 0 | 39.902882 | 6.664826 | 0 | 0 | 0 | 0 | 0 | 0 | 7.595762 | 18.872758 | 13.612543 | 0 | 27.694949 | 0 | 0 | 0 | 0 | 35.53 | 7.595762 | 4.565048 | 0 | 12.207933 | 0 | 0 | 6.664826 | 0 | 27.694949 | 0 | 9.047494 | 21.553889 | 0 | 0 | 0 | 0 | 0 | 0 | -0.102623 | 8.825741 | -2.804784 | 1 | 11 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 2.6593 | 45.9725 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)OP(=O)(C)OC(C)C |
3,072 | 12.619319 | 12.619319 | 0.312519 | -0.437722 | 0.206244 | 604.697 | 560.345 | 604.299596 | 238 | 0 | 0.337902 | -0.492688 | 0.492688 | 0.337902 | 0.55814 | 0.906977 | 1.209302 | 16.548365 | 10.15396 | 2.200044 | -2.214026 | 2.389581 | -2.323218 | 5.914444 | 0.047507 | 3.275846 | 1.363049 | 1,063.576182 | 31.191659 | 26.064486 | 26.064486 | 20.878804 | 14.274849 | 14.274849 | 9.84381 | 9.84381 | 7.18567 | 7.18567 | 4.942176 | 4.942176 | -3.9 | 2,952,598,965.100107 | 33.600293 | 17.273073 | 9.291902 | 253.16764 | 47.694723 | 0 | 22.998047 | 11.499024 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 0 | 56.617446 | 26.179026 | 66.999452 | 47.483978 | 11.938611 | 0 | 9.799819 | 0 | 19.262465 | 95.141088 | 35.392371 | 0 | 34.497071 | 28.421178 | 0 | 34.497071 | 0 | 116.879518 | 9.473726 | 0 | 39.978442 | 24.265468 | 0 | 0 | 0 | 114.46 | 11.938611 | 9.589074 | 0 | 0 | 58.837738 | 58.531003 | 42.658785 | 24.265468 | 0 | 9.799819 | 37.894904 | 42.913574 | 0 | 30.011951 | 0 | 0.683418 | 1.583319 | 6.338906 | 2.496573 | 6.101761 | 9.037163 | 0.548387 | 43 | 0 | 12 | 0 | 1 | 1 | 2 | 0 | 2 | 12 | 0 | 12 | 16 | 0 | 1 | 1 | 3 | 3.5399 | 159.492 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC |
3,073 | 13.564525 | 13.564525 | 0.194706 | -0.906984 | 0.73116 | 415.535 | 388.319 | 415.168605 | 154 | 0 | 0.302967 | -0.496768 | 0.496768 | 0.302967 | 1.137931 | 1.827586 | 2.448276 | 32.166666 | 10.053099 | 2.40404 | -2.274042 | 2.462987 | -3.061292 | 7.994207 | -0.856061 | 2.812119 | 2.055852 | 869.370915 | 20.965891 | 17.176171 | 17.992668 | 13.901086 | 9.576669 | 10.456322 | 7.256352 | 8.439748 | 4.767058 | 6.139506 | 3.273687 | 4.592162 | -2.51 | 3,020,643.091876 | 21.204925 | 9.325065 | 4.91576 | 175.324999 | 19.273545 | 5.749512 | 6.103966 | 0 | 5.90718 | 5.969305 | 9.589074 | 0 | 0 | 11.761885 | 24.265468 | 29.82892 | 11.819221 | 45.231979 | 23.96271 | 29.325756 | 0 | 0 | 0 | 23.173125 | 39.194564 | 54.094388 | 0 | 5.749512 | 14.536682 | 5.687386 | 5.749512 | 11.761885 | 52.275106 | 14.325937 | 0 | 17.737127 | 53.42642 | 0 | 0 | 0 | 60.28 | 12.073272 | 9.589074 | 0 | 11.157118 | 6.544756 | 28.440589 | 11.823647 | 23.771592 | 62.626281 | 0 | 9.473726 | 10.83802 | 1.54889 | 29.416982 | -0.351704 | 1.765927 | 0.074111 | 15.39975 | -0.906984 | 2.672563 | 5.709111 | 0.363636 | 29 | 1 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 5 | 1 | 7 | 6 | 0 | 0 | 0 | 3 | 1.9514 | 113.6187 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC |
3,074 | 13.555266 | 13.555266 | 0.208039 | -0.916243 | 0.675792 | 414.527 | 388.319 | 414.161328 | 154 | 0 | 0.302967 | -0.496768 | 0.496768 | 0.302967 | 1.137931 | 1.827586 | 2.448276 | 32.166666 | 10.053099 | 2.401856 | -2.280537 | 2.463587 | -2.447107 | 7.994207 | -0.152428 | 2.812119 | 2.055852 | 869.370915 | 20.965891 | 17.123385 | 17.939881 | 13.901086 | 9.433771 | 10.313424 | 7.102521 | 8.285917 | 4.702468 | 6.074916 | 3.238277 | 4.556752 | -2.51 | 3,020,643.091876 | 21.204925 | 9.325065 | 4.91576 | 175.324999 | 19.273545 | 5.749512 | 6.103966 | 0 | 5.90718 | 5.969305 | 9.589074 | 0 | 0 | 11.761885 | 24.265468 | 43.924264 | 24.908733 | 18.047122 | 19.0628 | 29.325756 | 0 | 4.89991 | 0 | 23.173125 | 39.194564 | 54.094388 | 0 | 5.749512 | 9.636773 | 5.687386 | 5.749512 | 11.761885 | 57.175015 | 14.325937 | 0 | 17.737127 | 53.42642 | 0 | 0 | 0 | 59.08 | 12.073272 | 9.589074 | 0 | 11.157118 | 13.089513 | 21.895833 | 6.923737 | 23.771592 | 67.52619 | 0 | 9.473726 | 10.828903 | 1.542087 | 30.158231 | -0.358507 | 1.747386 | 0.052815 | 15.35678 | -0.916243 | 2.548077 | 5.540472 | 0.363636 | 29 | 0 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 6 | 0 | 7 | 6 | 0 | 0 | 0 | 3 | 3.3685 | 114.495 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC |
3,075 | 6.907243 | 6.907243 | 0.22107 | 0.22107 | 0.359812 | 161.274 | 146.154 | 161.098668 | 60 | 0 | 0.15055 | -0.378716 | 0.378716 | 0.15055 | 1.6 | 2.2 | 2.6 | 32.166576 | 10.45418 | 1.917877 | -2.069285 | 1.995397 | -2.140497 | 8.131721 | 0.409887 | 1.794104 | 2.980692 | 103.166051 | 7.983128 | 6.554132 | 7.370629 | 4.625898 | 3.242129 | 4.227728 | 2.369542 | 3.506292 | 1.007229 | 1.811033 | 0.562903 | 1.056253 | -0.22 | 116.616745 | 9.78 | 5.556176 | 7.78 | 66.472147 | 10.633577 | 0 | 5.167652 | 0 | 0 | 0 | 5.409284 | 0 | 0 | 0 | 11.761885 | 27.060922 | 5.752854 | 0 | 0 | 16.929537 | 5.409284 | 4.89991 | 5.733667 | 6.420822 | 26.392954 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 11.761885 | 36.460515 | 0 | 5.409284 | 6.420822 | 0 | 0 | 0 | 0 | 53.11 | 0 | 0 | 0 | 5.167652 | 0 | 18.718432 | 11.761885 | 0 | 14.095344 | 4.89991 | 11.142951 | 0 | 1.407685 | 2.125691 | 7.128313 | 5.141974 | 0.951898 | 0 | 1.094491 | 1.069722 | 4.080226 | 0.833333 | 10 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 4 | 0 | 0 | 0 | 0 | 0.56477 | 47.5431 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CN(C)CCCSC(=N)N |
3,076 | 12.845607 | 12.845607 | 0.002072 | -0.002072 | 0.731493 | 323.392 | 302.224 | 323.152144 | 124 | 0 | 0.195733 | -0.49628 | 0.49628 | 0.195733 | 1.083333 | 1.791667 | 2.416667 | 16.466573 | 10.031234 | 2.178426 | -2.161378 | 2.316793 | -2.140115 | 5.846108 | 0.370495 | 2.583818 | 2.370235 | 927.007093 | 17.26722 | 14.420517 | 14.420517 | 11.524076 | 7.86032 | 7.86032 | 6.11218 | 6.11218 | 4.077687 | 4.077687 | 2.911012 | 2.911012 | -2.59 | 291,547.721092 | 16.274208 | 6.494186 | 2.807133 | 140.83459 | 14.053924 | 17.092779 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 30.331835 | 33.151815 | 17.671659 | 18.059473 | 9.154014 | 10.969244 | 0 | 4.89991 | 0 | 13.468494 | 21.205142 | 63.8148 | 0 | 17.073211 | 10.165653 | 0 | 5.749512 | 0 | 26.105051 | 6.544756 | 6.923737 | 11.126903 | 51.676258 | 0 | 22.292943 | 0 | 42.68 | 0 | 4.794537 | 0 | 5.42879 | 28.8377 | 16.876415 | 0 | 13.176165 | 62.317193 | 0 | 9.154014 | 11.708621 | 0 | 14.872727 | 0.587807 | 2.992444 | 1.336643 | 13.320918 | 0 | 2.434724 | 5.579451 | 0.25 | 24 | 0 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 0 | 4 | 4 | 0 | 0 | 0 | 3 | 3.83862 | 96.6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3 |
3,077 | 2.649835 | 2.649835 | 0.536736 | 0.536736 | 0.683287 | 255.405 | 230.205 | 255.1987 | 102 | 0 | 0.016944 | -0.302746 | 0.302746 | 0.016944 | 1.210526 | 2.105263 | 3 | 15.149355 | 9.521032 | 2.5233 | -2.581843 | 2.549747 | -2.593382 | 5.428848 | 0.002829 | 2.434132 | 1.904867 | 506.411789 | 13.035169 | 12.283712 | 12.283712 | 9.205144 | 8.008839 | 8.008839 | 7.171095 | 7.171095 | 6.269858 | 6.269858 | 5.310579 | 5.310579 | -0.82 | 37,198.406868 | 11.961573 | 4.085333 | 1.572191 | 116.553049 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.604196 | 63.244261 | 11.456831 | 0 | 0 | 0 | 0 | 4.89991 | 5.917906 | 56.905498 | 13.592428 | 34.889456 | 0 | 0 | 0 | 0 | 0 | 0 | 24.534179 | 11.835812 | 12.841643 | 48.794463 | 18.199101 | 0 | 0 | 0 | 3.24 | 0 | 0 | 0 | 0 | 5.41499 | 11.959747 | 50.633138 | 11.126903 | 0 | 37.07042 | 0 | 0 | 0 | 2.649835 | 0 | 5.380881 | 0.925278 | 8.066389 | 8.484842 | 3.559863 | 2.349579 | 0.666667 | 19 | 0 | 1 | 2 | 1 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 2 | 4 | 3.68322 | 79.554 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(CC3C4C2(CCCC4)CCN3C)C=C1 |
3,078 | 8.209491 | 8.209491 | 0.049383 | 0.049383 | 0.4494 | 124.23 | 116.166 | 124.001657 | 38 | 0 | 0.055493 | -0.395203 | 0.395203 | 0.055493 | 1.666667 | 2.166667 | 2.166667 | 32.12051 | 10.514902 | 1.915705 | -1.960959 | 1.925083 | -2.043203 | 7.842897 | 0.301688 | 1.650022 | 2.754185 | 27.974168 | 4.991564 | 3.333205 | 5.122059 | 2.80806 | 1.707151 | 2.856004 | 1.018972 | 2.114417 | 0.421498 | 1.496194 | 0.057735 | 0.173205 | 0.66 | 19.800269 | 6.66 | 3.836678 | 2.874592 | 48.573502 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.257578 | 0 | 0 | 0 | 11.002792 | 6.606882 | 5.106527 | 25.257578 | 0 | 0 | 0 | 5.249938 | 12.359736 | 0 | 0 | 0 | 0 | 0 | 0 | 25.257578 | 22.716201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.23 | 0 | 0 | 0 | 11.85682 | 5.752854 | 0 | 0 | 0 | 0 | 25.257578 | 5.106527 | 0 | 7.762731 | 0 | 8.258873 | 0 | 0.638503 | 0 | 0 | 0.11767 | 0 | 1 | 6 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 3 | 2 | 0 | 0 | 0 | 0 | 0.2069 | 33.7128 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(CS)S)O |
3,079 | 10.649306 | 10.649306 | 0.381944 | -0.975116 | 0.501696 | 129.115 | 122.059 | 129.042593 | 50 | 0 | 0.414513 | -0.43309 | 0.43309 | 0.414513 | 1.444444 | 2 | 2.111111 | 16.585799 | 10.129773 | 2.39352 | -2.092328 | 2.137967 | -2.316772 | 6.016817 | -0.128245 | 1.794109 | 2.813682 | 173.041921 | 7.068914 | 5.224745 | 5.224745 | 4.021674 | 2.566497 | 2.566497 | 2.353954 | 2.353954 | 1.110268 | 1.110268 | 0.546822 | 0.546822 | -1.06 | 84.323139 | 6.065945 | 1.462392 | 0.871541 | 52.17964 | 4.736863 | 0 | 5.601051 | 0 | 5.90718 | 6.09324 | 10.111326 | 4.794537 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 14.325937 | 12.00042 | 0 | 5.316789 | 0 | 19.448525 | 0 | 0 | 0 | 0 | 5.316789 | 4.794537 | 0 | 0 | 17.601471 | 9.5314 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 55.4 | 11.694291 | 9.589074 | 0 | 5.90718 | 0 | 0 | 13.847474 | 0 | 5.316789 | 4.736863 | 0 | 4.561343 | 0 | 20.964236 | 2.006944 | -0.975116 | -0.381944 | 0 | -0.662037 | 3.069907 | 0 | 0.6 | 9 | 1 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 0 | 1 | 1 | 1 | 0.0314 | 28.7027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(=O)NC(=O)O1)C |
3,080 | 10.818758 | 10.818758 | 0.080255 | -2.259035 | 0.712117 | 229.263 | 217.167 | 228.999622 | 72 | 0 | 0.246796 | -0.358447 | 0.358447 | 0.246796 | 1.583333 | 2.083333 | 2.416667 | 32.921137 | 10.717646 | 2.168086 | -2.149645 | 2.589153 | -2.19218 | 8.676128 | -0.117573 | 2.131899 | 3.892501 | 191.132354 | 9.612884 | 7.195562 | 9.722982 | 5.575827 | 3.143146 | 7.37198 | 1.758975 | 8.282879 | 1.07981 | 6.755273 | 0.389798 | 3.102295 | 0.39 | 366.686588 | 12.39 | 5.937905 | 4.424102 | 81.302447 | 14.364283 | 0 | 0 | 11.600717 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 11.381725 | 11.806856 | 21.267267 | 5.752854 | 13.842032 | 34.789298 | 0 | 5.316789 | 0 | 0 | 27.020121 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 17.075262 | 32.9273 | 25.648888 | 0 | 0 | 0 | 0 | 0 | 0 | 47.56 | 5.693538 | 4.794537 | 0 | 11.660033 | 0 | 0 | 25.60132 | 7.047672 | 0 | 5.316789 | 20.85435 | 9.937058 | 6.246236 | 10.818758 | 2.486334 | -2.259035 | 0.193017 | 0 | 0 | 0 | 4.549855 | 0.8 | 12 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 7 | 5 | 0 | 0 | 0 | 0 | 0.9829 | 54.8277 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CNC(=O)CSP(=S)(OC)OC |
3,081 | 11.713817 | 11.713817 | 0 | -1.767841 | 0.110027 | 561.319 | 542.167 | 561.05595 | 182 | 0 | 1 | -0.548753 | 1 | 0.548753 | 0.783784 | 1.162162 | 1.486486 | null | null | null | null | null | null | null | null | 2.681728 | -0.000001 | 905.461228 | 25.292164 | 21.508205 | 29.508205 | 15.386356 | 9.051668 | 9.051668 | 6.601554 | 6.601554 | 4.330249 | 4.330249 | 3.122157 | 3.122157 | 0.02 | 6,106,788.694091 | 44.052412 | 21.795408 | 15.405352 | 299.687064 | 49.077984 | 0 | 11.499024 | 0 | 5.687386 | 118.229144 | 19.914138 | 0 | 0 | 0 | 0 | 6.066367 | 32.723782 | 60.691787 | 172.230439 | 29.564607 | 0 | 9.799819 | 0 | 6.041841 | 46.943377 | 27.810504 | 0 | 11.499024 | 148.12898 | 5.687386 | 11.499024 | 0 | 85.543729 | 19.178149 | 10.114318 | 11.605292 | 12.132734 | 0 | 0 | 0 | 228.6 | 73.253541 | 49.718577 | 0 | 135.291619 | 9.799819 | 12.132734 | 14.219595 | 0 | 0 | 0 | 9.473726 | 10.096625 | 0 | 56.844088 | 56.324098 | -0.983295 | -7.117153 | 0.438844 | 0 | -4.825198 | 2.388657 | 0.444444 | 37 | 0 | 15 | 0 | 0 | 0 | 1 | 0 | 1 | 14 | 0 | 19 | 15 | 0 | 0 | 0 | 1 | -17.7273 | 96.9824 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 4 | 4 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=C(C(=C1)C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])[N+](=O)[O-])OC.[Na+].[Na+].[Na+].[Na+] |
3,082 | 11.758508 | 11.758508 | 0.003038 | -1.465371 | 0.188102 | 473.391 | 450.207 | 473.128173 | 182 | 0 | 0.317238 | -0.492849 | 0.492849 | 0.317238 | 0.878788 | 1.30303 | 1.666667 | 16.629 | 10.003215 | 2.338482 | -2.327808 | 2.390262 | -2.452021 | 5.735505 | -0.385624 | 2.681728 | 3.759782 | 887.176459 | 25.292164 | 17.664066 | 17.664066 | 15.386356 | 9.129599 | 9.129599 | 6.688474 | 6.688474 | 4.354893 | 4.354893 | 3.15541 | 3.15541 | -3.98 | 6,106,788.694091 | 27.054459 | 12.15759 | 8.226941 | 186.033465 | 29.899835 | 0 | 11.499024 | 0 | 5.687386 | 23.877221 | 39.092286 | 0 | 0 | 0 | 0 | 6.066367 | 6.544756 | 62.993591 | 54.001295 | 29.564607 | 0 | 9.799819 | 0 | 6.041841 | 46.943377 | 27.810504 | 0 | 11.499024 | 9.473726 | 5.687386 | 11.499024 | 0 | 105.969838 | 19.178149 | 10.114318 | 11.605292 | 12.132734 | 0 | 0 | 0 | 217.28 | 73.253541 | 39.505522 | 0 | 17.062475 | 0 | 21.932554 | 14.219595 | 0 | 0 | 0 | 19.686781 | 10.177845 | 0 | 57.88243 | 48.530078 | -0.814856 | -5.806644 | 0.702407 | 0 | -3.960198 | 2.455604 | 0.444444 | 33 | 4 | 15 | 0 | 0 | 0 | 1 | 0 | 1 | 10 | 4 | 15 | 15 | 0 | 0 | 0 | 1 | -0.4045 | 107.4976 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 4 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=C(C(=C1)C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)[N+](=O)[O-])OC |
3,083 | 11.032524 | 11.032524 | 0.034001 | -0.786965 | 0.374359 | 342.402 | 328.29 | 342.045647 | 118 | 0 | 0.435234 | -0.451192 | 0.451192 | 0.435234 | 0.909091 | 1.272727 | 1.590909 | 32.118065 | 10.247296 | 2.06532 | -2.11661 | 2.215724 | -2.127005 | 7.971067 | 0.181535 | 2.482462 | 2.906229 | 565.898749 | 16.535169 | 11.731249 | 13.520103 | 10.455927 | 5.801984 | 6.696411 | 3.606468 | 4.453681 | 2.163628 | 2.587235 | 1.26215 | 1.666352 | -2.2 | 57,665.100179 | 17.850505 | 8.948669 | 6.056944 | 137.371693 | 20.107303 | 0 | 10.335304 | 0 | 0 | 12.18648 | 0 | 9.589074 | 9.984809 | 25.257578 | 12.132734 | 12.132734 | 0 | 25.594368 | 19.0628 | 59.154135 | 0 | 0 | 9.984809 | 0 | 24.853172 | 24.265468 | 0 | 0 | 10.633577 | 20.963847 | 0 | 25.257578 | 36.741379 | 9.473726 | 0 | 0 | 34.250278 | 0 | 0 | 0 | 101.38 | 12.18648 | 9.589074 | 0 | 10.335304 | 11.374773 | 0 | 14.219595 | 24.265468 | 0 | 55.349691 | 0 | 8.791599 | 8.060415 | 29.125077 | 5.656221 | 1.068091 | 0 | 6.902591 | -1.573929 | 0 | 2.41438 | 0.166667 | 22 | 2 | 8 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 10 | 2 | 0 | 0 | 0 | 1 | 2.6148 | 91.3394 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC(=O)N=C(NC1=CC=CC=C1NC(=NC(=O)OC)S)S |
3,084 | 10.035833 | 10.035833 | 1.08162 | -1.08162 | 0.357 | 134.087 | 128.039 | 134.021523 | 52 | 0 | 0.517794 | -0.437183 | 0.517794 | 0.437183 | 1 | 1.333333 | 1.555556 | 16.807009 | 11.208571 | 2.074635 | -1.958591 | 1.846007 | -2.108913 | 5.760744 | 0.056801 | 1.874776 | 3.471318 | 104.126402 | 7.276021 | 5.041241 | 5.041241 | 4.201907 | 2.041241 | 2.041241 | 1.01031 | 1.01031 | 0.5 | 0.5 | 0.151375 | 0.151375 | -1.26 | 84.36491 | 7.74 | 3.706822 | 3.333472 | 51.497757 | 14.210589 | 0 | 0 | 0 | 0 | 12.310731 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 14.219595 | 23.799663 | 12.310731 | 0 | 0 | 0 | 0 | 14.219595 | 0 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 26.530326 | 14.210589 | 0 | 0 | 0 | 0 | 0 | 0 | 61.83 | 12.310731 | 9.589074 | 0 | 0 | 0 | 14.219595 | 0 | 0 | 0 | 14.210589 | 0 | 11.747778 | 0 | 20.071667 | 0 | 0 | 0 | 0 | -2.163241 | 0 | 2.17713 | 0.5 | 9 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0.5358 | 25.895 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC(=O)OC(=O)OC |
3,085 | 12.685532 | 12.685532 | 0.061282 | -0.490372 | 0.039332 | 697.163 | 610.475 | 696.650051 | 292 | 0 | 0.305901 | -0.461471 | 0.461471 | 0.305901 | 0.489796 | 0.795918 | 1.122449 | 16.582723 | 10.037984 | 2.260287 | -2.320256 | 2.160551 | -2.491265 | 5.699526 | -0.893065 | 3.06571 | 3.985948 | 712.333637 | 36.102108 | 33.560615 | 33.560615 | 23.840866 | 21.621801 | 21.621801 | 15.759895 | 15.759895 | 10.100445 | 10.100445 | 6.821448 | 6.821448 | -1.14 | 19,976,333,820.50836 | 47.86 | 36.64421 | 36.455924 | 305.380993 | 19.063284 | 19.696395 | 6.103966 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 193.63048 | 12.841643 | 12.841643 | 20.702226 | 28.652359 | 11.938611 | 0 | 0 | 0 | 225.417733 | 40.398621 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 68.030756 | 19.0628 | 0 | 219.313766 | 0 | 0 | 0 | 0 | 72.83 | 6.103966 | 14.695602 | 0 | 25.152375 | 30.414187 | 25.683286 | 166.941362 | 0 | 14.095344 | 13.847474 | 9.473726 | 11.914472 | 0 | 25.165038 | 9.470934 | 0 | -0.409475 | 0 | 39.248979 | 5.770507 | 4.006213 | 0.953488 | 49 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 6 | 39 | 0 | 0 | 0 | 0 | 12.0331 | 208.8592 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 0 | CCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC |
3,086 | 12.990495 | 12.990495 | 0.071212 | -0.2506 | 0.651678 | 469.582 | 434.302 | 469.257671 | 184 | 0 | 0.336968 | -0.497392 | 0.497392 | 0.336968 | 1.235294 | 2 | 2.735294 | 16.537437 | 9.71935 | 2.466696 | -2.488393 | 2.480985 | -2.51075 | 5.895606 | -0.141915 | 3.196582 | 1.448838 | 1,107.536479 | 23.982399 | 20.719761 | 20.719761 | 16.405417 | 12.087423 | 12.087423 | 9.890377 | 9.890377 | 7.725083 | 7.725083 | 5.849946 | 5.849946 | -2.71 | 64,722,611.84178 | 23.051585 | 9.150537 | 3.924087 | 200.31946 | 28.83134 | 6.606882 | 11.499024 | 0 | 0 | 5.969305 | 4.89991 | 4.794537 | 0 | 0 | 0 | 45.490543 | 54.133301 | 38.200587 | 23.741989 | 16.87223 | 0 | 14.783798 | 11.835812 | 31.911188 | 54.55609 | 35.225299 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 81.41316 | 20.689085 | 11.835812 | 30.643779 | 23.967919 | 0 | 10.902925 | 0 | 76.26 | 0 | 4.794537 | 0 | 29.950925 | 18.724743 | 42.94688 | 16.643604 | 20.481676 | 25.061621 | 22.873993 | 18.947452 | 22.60198 | 0 | 21.234605 | 1.188546 | 4.32244 | 1.589253 | 4.318459 | 3.565703 | 5.078018 | 7.267662 | 0.576923 | 34 | 1 | 8 | 0 | 3 | 3 | 1 | 1 | 2 | 7 | 1 | 8 | 6 | 0 | 1 | 1 | 5 | 3.1278 | 129.1607 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 6 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OCCN(C)C)NC5=CC(=C(C=C45)OC)OC |
3,087 | 12.592796 | 12.592796 | 0.313072 | -3.468982 | 0.780605 | 391.562 | 366.362 | 391.138819 | 140 | 0 | 0.242137 | -0.338029 | 0.338029 | 0.242137 | 1 | 1.653846 | 2.307692 | 32.233452 | 10.155396 | 2.273049 | -2.359754 | 2.48309 | -2.370275 | 7.993972 | 0.318822 | 2.602148 | 2.12005 | 910.750294 | 19.060113 | 15.800543 | 17.433536 | 12.213251 | 8.489757 | 10.746317 | 6.909984 | 10.145595 | 4.704085 | 7.645439 | 2.804608 | 4.802922 | -1.54 | 568,371.66274 | 19.227941 | 7.229292 | 3.487498 | 160.200648 | 9.799819 | 0 | 0 | 10.023291 | 0 | 0 | 0 | 12.723013 | 0 | 0 | 23.894619 | 51.350917 | 36.472908 | 16.270256 | 8.417797 | 33.159949 | 0 | 9.205126 | 0 | 27.652028 | 39.635354 | 42.464569 | 0 | 0 | 4.89991 | 11.374773 | 0 | 11.761885 | 58.400208 | 10.023291 | 0 | 6.923737 | 57.15102 | 0 | 0 | 0 | 43.86 | 10.023291 | 8.417797 | 0 | 0 | 10.937324 | 22.815012 | 9.200699 | 37.989963 | 18.199101 | 42.951635 | 0 | 26.440977 | 1.685763 | 6.995917 | 0 | 2.072617 | 0 | 14.000757 | 0 | 2.951874 | 3.768761 | 0.368421 | 26 | 0 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 5 | 0 | 7 | 5 | 0 | 0 | 0 | 3 | 3.4897 | 108.0348 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C |
3,088 | 10.179815 | 10.179815 | 0.025463 | -0.458333 | 0.425482 | 141.13 | 134.074 | 141.053826 | 54 | 0 | 0.342122 | -0.357858 | 0.357858 | 0.342122 | 1.8 | 2.4 | 2.6 | 16.630184 | 10.680958 | 2.11031 | -1.917691 | 2.0903 | -1.974327 | 5.169806 | -0.391398 | 2.13859 | 3.173792 | 265.856822 | 7.723615 | 5.735488 | 5.735488 | 4.625898 | 2.753663 | 2.753663 | 1.979738 | 1.979738 | 1.382973 | 1.382973 | 0.65975 | 0.65975 | -1.39 | 192.473081 | 6.726144 | 2.091016 | 0.853732 | 57.453043 | 10.114318 | 6.196844 | 5.824404 | 0 | 0 | 5.817863 | 0 | 9.551078 | 0 | 0 | 0 | 4.923311 | 6.923737 | 7.047672 | 4.923311 | 5.817863 | 0 | 9.551078 | 7.047672 | 6.923737 | 0 | 22.135566 | 0 | 0 | 0 | 5.817863 | 0 | 0 | 14.474389 | 7.047672 | 17.038055 | 5.824404 | 6.196844 | 0 | 0 | 0 | 60.96 | 4.923311 | 10.114318 | 0 | 5.817863 | 5.824404 | 0 | 10.763943 | 13.971409 | 0 | 4.983979 | 0 | 1.430556 | 0 | 13.480185 | 10.179815 | 0 | 0.670556 | 0 | 1.24537 | 1.715278 | 1.611574 | 0.4 | 10 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 0 | 5 | 1 | 0 | 0 | 0 | 1 | 0.63672 | 34.5994 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=NC=C(N1C)[N+](=O)[O-] |
3,089 | 12.968154 | 12.968154 | 0.075012 | 0.075012 | 0.596574 | 398.548 | 360.244 | 398.289306 | 162 | 0 | 0.319722 | -0.377772 | 0.377772 | 0.319722 | 0.678571 | 1.035714 | 1.357143 | 16.480813 | 10.258231 | 2.257906 | -2.359665 | 2.089458 | -2.525748 | 5.755559 | 0.038257 | 2.757433 | 1.954915 | 423.122039 | 20.192024 | 17.735556 | 17.735556 | 13.668234 | 10.901412 | 10.901412 | 7.445193 | 7.445193 | 5.307255 | 5.307255 | 3.454828 | 3.454828 | -1.54 | 2,091,325.682407 | 22.746028 | 12.827463 | 7.127431 | 169.250958 | 29.073365 | 0 | 0 | 0 | 0 | 12.062229 | 0 | 9.589074 | 0 | 0 | 26.689118 | 12.841643 | 52.358051 | 26.427528 | 19.0628 | 12.062229 | 0 | 19.599639 | 0 | 39.530761 | 78.785579 | 0 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 110.447447 | 9.473726 | 0 | 39.530761 | 0 | 0 | 0 | 0 | 65.56 | 0 | 9.589074 | 0 | 12.062229 | 65.696066 | 38.772799 | 0 | 0 | 19.599639 | 13.847474 | 9.473726 | 10.741718 | 0 | 33.519045 | 0 | 0 | 0 | 0.150024 | 4.03095 | 11.891596 | 0 | 0.9 | 28 | 0 | 8 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 8 | 9 | 0 | 2 | 2 | 2 | 2.095 | 108.538 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N2CCOCC2 |
3,090 | 10.948426 | 10.948426 | 0.016759 | -0.940463 | 0.603 | 225.16 | 218.104 | 225.03857 | 84 | 0 | 0.279475 | -0.365583 | 0.365583 | 0.279475 | 1.25 | 1.8125 | 2.1875 | 16.633354 | 10.053207 | 2.227396 | -2.020328 | 2.269874 | -2.137342 | 5.956921 | -0.394089 | 2.159859 | 3.572755 | 461.442304 | 12.455665 | 8.167719 | 8.167719 | 7.341112 | 4.07501 | 4.07501 | 3.015927 | 3.015927 | 2.038014 | 2.038014 | 1.235083 | 1.235083 | -2.51 | 2,479.518362 | 11.564129 | 3.927522 | 1.945948 | 88.968652 | 5.733667 | 0 | 0 | 5.90718 | 11.374773 | 0 | 25.023174 | 0 | 0 | 0 | 0 | 6.923737 | 11.629819 | 21.476441 | 14.641159 | 17.281952 | 0 | 0 | 5.733667 | 6.923737 | 0 | 43.488274 | 0 | 0 | 5.733667 | 11.374773 | 0 | 0 | 15.753802 | 0 | 27.152374 | 15.92144 | 12.132734 | 0 | 0 | 0 | 129.37 | 27.128574 | 25.023174 | 0 | 11.126903 | 0 | 12.132734 | 6.923737 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 30.425971 | 21.094953 | 3.730658 | -0.940463 | 1.714722 | 0 | 1.307492 | 0 | 0.125 | 16 | 2 | 8 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 1 | 8 | 3 | 0 | 0 | 0 | 1 | 0.91032 | 53.0057 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N |
3,091 | 11.43013 | 11.43013 | 0.17596 | -0.187858 | 0.321866 | 314.466 | 280.194 | 314.24571 | 130 | 0 | 0.305403 | -0.462044 | 0.462044 | 0.305403 | 0.590909 | 0.954545 | 1.318182 | 16.573904 | 10.122567 | 2.049468 | -2.06339 | 2.064786 | -2.132751 | 5.69634 | -0.151957 | 2.509404 | 3.320704 | 248.260721 | 16.468409 | 14.532488 | 14.532488 | 10.701907 | 9.015167 | 9.015167 | 5.769367 | 5.769367 | 3.578341 | 3.578341 | 2.201124 | 2.201124 | -1.06 | 57,558.193481 | 20.94 | 16.312922 | 15.331143 | 135.493402 | 9.473726 | 13.213764 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 65.214047 | 12.841643 | 12.841643 | 0 | 19.0628 | 11.938611 | 0 | 0 | 0 | 90.897334 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.152375 | 19.0628 | 0 | 90.897334 | 0 | 0 | 0 | 0 | 52.6 | 0 | 9.589074 | 0 | 25.152375 | 12.841643 | 25.683286 | 38.52493 | 0 | 0 | 13.847474 | 9.473726 | 10.080798 | 0 | 22.86026 | 0 | 0 | -0.375717 | 0 | 12.081226 | 4.686766 | 0 | 0.888889 | 22 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 4 | 15 | 0 | 0 | 0 | 0 | 4.7938 | 88.67 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | CCCCCCCC(=O)OCCOC(=O)CCCCCCC |
3,092 | 3.56719 | 3.56719 | 1.237188 | 1.237188 | 0.407053 | 241.463 | 206.183 | 241.27695 | 104 | 0 | -0.004892 | -0.316733 | 0.316733 | 0.004892 | 0.470588 | 0.823529 | 1.235294 | 14.838356 | 10.110677 | 1.916153 | -2.044247 | 2.049874 | -2.160086 | 4.50937 | 0.543343 | 2.349851 | 2.846262 | 108.693586 | 12.606602 | 12.399495 | 12.399495 | 8.414214 | 8.12132 | 8.12132 | 5.285534 | 5.285534 | 3.414214 | 3.414214 | 2.18566 | 2.18566 | -0.04 | 6,072.014358 | 16.96 | 15.96 | 15.96 | 109.763245 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 78.055691 | 25.931156 | 0 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 90.897334 | 13.089513 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 13.089513 | 0 | 0 | 90.897334 | 0 | 0 | 0 | 0 | 12.03 | 0 | 0 | 0 | 0 | 0 | 0 | 90.139372 | 0 | 0 | 19.164263 | 0 | 0 | 0 | 0 | 3.56719 | 0 | 0 | 0 | 16.89878 | 7.03403 | 0 | 1 | 17 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 14 | 0 | 0 | 0 | 0 | 5.297 | 79.6217 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | CCCCCCCCNCCCCCCCC |
3,093 | 11.279156 | 11.279156 | 0.10931 | 0.10931 | 0.66405 | 377.484 | 350.268 | 377.199094 | 146 | 0 | 0.130229 | -0.506945 | 0.506945 | 0.130229 | 1.035714 | 1.785714 | 2.5 | 16.476041 | 9.850461 | 2.265186 | -2.305399 | 2.46418 | -2.355092 | 6.054086 | 0.404497 | 2.669499 | 2.035682 | 1,057.634996 | 19.999271 | 17.089619 | 17.089619 | 13.455927 | 9.71293 | 9.71293 | 7.681614 | 7.681614 | 5.794075 | 5.794075 | 4.647229 | 4.647229 | -2.72 | 2,324,012.301544 | 18.634409 | 7.0249 | 2.796801 | 165.655054 | 19.897042 | 17.248535 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.265468 | 61.401346 | 23.210585 | 19.605819 | 14.580253 | 10.772448 | 0 | 5.316789 | 0 | 39.275715 | 14.219595 | 53.088557 | 0 | 28.375438 | 14.790515 | 0 | 17.248535 | 0 | 25.367963 | 6.420822 | 6.923737 | 36.57967 | 36.398202 | 0 | 21.899351 | 0 | 50.72 | 0 | 5.106527 | 0 | 6.041841 | 11.791353 | 50.9461 | 5.563451 | 14.219595 | 24.265468 | 38.220734 | 9.473726 | 11.236638 | 0 | 0 | 16.754045 | 5.133092 | 1.896949 | 12.710684 | 0.920316 | 6.344467 | 3.337142 | 0.333333 | 28 | 2 | 4 | 0 | 1 | 1 | 3 | 0 | 3 | 4 | 2 | 4 | 3 | 0 | 0 | 0 | 4 | 5.13322 | 113.6065 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O |
3,094 | 12.849109 | 12.849109 | 0.086376 | -1.787489 | 0.158212 | 608.549 | 576.293 | 608.17412 | 234 | 0 | 0.228728 | -0.506892 | 0.506892 | 0.228728 | 0.767442 | 1.465116 | 2.162791 | 16.730391 | 9.983954 | 2.470518 | -2.419755 | 2.386544 | -2.612758 | 5.732894 | -0.31825 | 2.970967 | 1.360713 | 1,458.40832 | 31.162043 | 22.880158 | 22.880158 | 20.387157 | 13.250515 | 13.250515 | 10.324321 | 10.324321 | 7.400634 | 7.400634 | 4.923101 | 4.923101 | -3.51 | 2,630,332,649.490788 | 30.931725 | 12.236751 | 5.991093 | 243.145137 | 68.953685 | 71.310735 | 23.217841 | 6.290027 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 25.122838 | 23.762553 | 19.820646 | 68.953685 | 0 | 0 | 0 | 0 | 68.335522 | 13.71668 | 46.62153 | 0 | 45.645445 | 14.902516 | 0 | 22.998047 | 0 | 115.980683 | 14.210589 | 0 | 6.923737 | 45.609891 | 0 | 22.647398 | 0 | 238.2 | 79.196969 | 45.646756 | 0 | 34.332482 | 5.563451 | 6.066367 | 38.299003 | 6.066367 | 0 | 0 | 28.101466 | 32.908473 | 0 | 12.849109 | 82.135177 | -0.52876 | -0.596869 | 7.814493 | -15.07876 | 0.948038 | 1.382431 | 0.464286 | 43 | 8 | 15 | 1 | 3 | 4 | 1 | 0 | 1 | 15 | 8 | 15 | 7 | 0 | 2 | 2 | 5 | -1.1381 | 142.5344 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=O)C4=C(C=C(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O |
3,095 | 12.180559 | 12.180559 | 0.09338 | -0.454167 | 0.813092 | 244.246 | 232.15 | 244.073559 | 92 | 0 | 0.200106 | -0.507185 | 0.507185 | 0.200106 | 1 | 1.666667 | 2.333333 | 16.474174 | 10.01141 | 2.181542 | -2.08262 | 2.318325 | -2.022803 | 6.121 | 0.102853 | 2.386867 | 2.503404 | 590.097905 | 13.120956 | 9.752376 | 9.752376 | 8.647066 | 5.335077 | 5.335077 | 3.702713 | 3.702713 | 2.612219 | 2.612219 | 1.681007 | 1.681007 | -2.49 | 13,502.50505 | 11.97988 | 4.791515 | 2.000488 | 104.081916 | 14.949918 | 5.749512 | 11.499024 | 5.783245 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 18.199101 | 24.265468 | 0 | 18.236701 | 19.744455 | 5.783245 | 0 | 0 | 0 | 0 | 7.109798 | 53.591472 | 0 | 17.248535 | 4.736863 | 0 | 17.248535 | 0 | 23.106097 | 0 | 0 | 15.92144 | 42.464569 | 0 | 0 | 0 | 66.76 | 5.783245 | 15.007592 | 0 | 28.375438 | 0 | 0 | 25.308899 | 24.265468 | 0 | 0 | 4.736863 | 4.937182 | 0 | 12.180559 | 19.50988 | 0.233244 | -0.584496 | 10.81758 | 0 | 0 | 1.40605 | 0.071429 | 18 | 2 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 2 | 4 | 3 | 0 | 0 | 0 | 2 | 2.3374 | 66.1981 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC=CC(=C1O)C(=O)C2=CC=CC=C2O |
3,096 | 12.304742 | 12.304742 | 0 | -4.987234 | 0.034025 | 670.885 | 602.341 | 670.45495 | 262 | 0 | 1 | -0.756254 | 1 | 0.756254 | 0.555556 | 0.866667 | 1.2 | null | null | null | null | null | null | null | null | 2.984035 | 0 | 703.134279 | 32.566575 | 29.542719 | 32.437146 | 21.280206 | 18.315089 | 19.810534 | 12.544484 | 13.739794 | 8.120807 | 8.596167 | 5.370567 | 5.725217 | 0.05 | 1,687,835,964.924016 | 47.167223 | 35.359445 | 38.378529 | 298.362441 | 23.784296 | 6.606882 | 6.103966 | 0 | 7.822697 | 41.495897 | 14.154123 | 0 | 0 | 0 | 167.947193 | 12.841643 | 12.841643 | 6.606882 | 67.495705 | 19.761308 | 0 | 0 | 0 | 199.734446 | 13.213764 | 0 | 0 | 0 | 34.450698 | 0 | 0 | 7.822697 | 36.149752 | 28.151596 | 0 | 193.63048 | 0 | 0 | 0 | 0 | 122.19 | 32.472156 | 19.047534 | 0 | 49.005811 | 6.420822 | 38.52493 | 121.995611 | 0 | 0 | 18.371222 | 14.367138 | 25.990318 | 0 | 44.44086 | 0 | 0 | -0.909439 | 0 | 30.849456 | 3.588262 | -4.987234 | 0.942857 | 45 | 1 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 1 | 10 | 34 | 0 | 0 | 0 | 0 | 6.8853 | 177.2403 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22 | 0 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+] |
3,097 | 12.320367 | 12.320367 | 0.219321 | -4.737234 | 0.040173 | 648.903 | 579.351 | 648.473006 | 262 | 0 | 0.469212 | -0.461628 | 0.469212 | 0.461628 | 0.5 | 0.818182 | 1.159091 | 31.204464 | 10.044321 | 2.224543 | -2.181358 | 2.355156 | -2.290677 | 7.458316 | -0.160869 | 2.984035 | 3.939089 | 696.215881 | 32.566575 | 28.581684 | 29.476111 | 21.280206 | 18.332514 | 19.862811 | 12.566505 | 13.805858 | 8.125837 | 8.611258 | 5.373472 | 5.73393 | -0.95 | 1,687,835,964.924016 | 43.05 | 32.009071 | 33.933322 | 269.949041 | 19.260549 | 6.606882 | 6.103966 | 0 | 0 | 19.761308 | 14.112822 | 4.565048 | 0 | 0 | 167.947193 | 12.841643 | 12.841643 | 6.606882 | 37.938419 | 19.761308 | 0 | 0 | 0 | 199.734446 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 41.043164 | 28.151596 | 0 | 193.63048 | 0 | 0 | 0 | 0 | 119.36 | 32.472156 | 14.154123 | 0 | 19.448525 | 6.420822 | 32.104108 | 128.416432 | 0 | 0 | 18.371222 | 19.260549 | 26.260726 | 0 | 42.590475 | 0 | 0 | -0.873406 | 0 | 31.049165 | 3.682497 | -4.737234 | 0.942857 | 44 | 2 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 2 | 9 | 34 | 0 | 0 | 0 | 0 | 10.5133 | 179.4591 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22 | 0 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC |
3,098 | 6.08338 | 6.08338 | 0.016065 | 0.016065 | 0.78455 | 255.361 | 234.193 | 255.162314 | 100 | 0 | 0.107596 | -0.36746 | 0.36746 | 0.107596 | 0.842105 | 1.315789 | 1.736842 | 16.486879 | 10.014799 | 2.133641 | -2.199226 | 2.249334 | -2.195247 | 5.293299 | 0.068702 | 2.451171 | 2.144606 | 427.635443 | 13.501789 | 11.620528 | 11.620528 | 9.270857 | 6.63375 | 6.63375 | 4.875474 | 4.875474 | 3.027662 | 3.027662 | 1.993693 | 1.993693 | -1.64 | 26,276.551334 | 13.783864 | 7.073267 | 4.194495 | 115.186587 | 9.636773 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 60.663671 | 25.222247 | 6.544756 | 6.606882 | 4.736863 | 0 | 0 | 4.89991 | 0 | 6.103966 | 27.246982 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 32.146892 | 4.736863 | 0 | 17.230869 | 60.663671 | 0 | 0 | 0 | 12.47 | 0 | 0 | 0 | 6.103966 | 0 | 13.151638 | 11.126903 | 0 | 12.132734 | 67.52619 | 4.736863 | 6.08338 | 0 | 2.131991 | 0 | 2.402697 | 0 | 20.764257 | 0.016065 | 1.650419 | 4.117859 | 0.294118 | 19 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 0 | 2 | 6 | 0 | 0 | 0 | 2 | 3.3542 | 79.233 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 |
3,099 | 2.266481 | 2.266481 | 0.102763 | 0.102763 | 0.499807 | 279.1 | 271.036 | 278.966525 | 62 | 0 | 0.358786 | -0.061322 | 0.358786 | 0.061322 | 0.615385 | 1.076923 | 1.615385 | 126.921407 | 10.068819 | 2.312872 | -1.91043 | 2.205406 | -3.60586 | 5.636876 | -0.589445 | 2.559015 | 2.320728 | 416.686585 | 8.673362 | 6.996767 | 9.154265 | 6.44949 | 4.282665 | 6.440163 | 3.054184 | 5.91794 | 2.241486 | 5.285033 | 1.633743 | 4.556354 | -0.83 | 2,395.238189 | 7.562358 | 2.839771 | 1.103873 | 87.868381 | 0 | 0 | 0 | 7.140365 | 0 | 21.205101 | 0 | 0 | 0 | 0 | 24.265468 | 24.265468 | 11.126903 | 0 | 21.205101 | 0 | 0 | 0 | 0 | 0 | 0 | 55.671301 | 0 | 11.126903 | 21.205101 | 0 | 0 | 0 | 0 | 0 | 7.140365 | 0 | 48.530937 | 0 | 11.126903 | 0 | 0 | 0 | 0 | 0 | 21.205101 | 0 | 0 | 11.126903 | 7.140365 | 0 | 48.530937 | 0 | 3.143519 | 0.102763 | 0 | 0 | 2.927593 | 0 | 17.552793 | 0 | 0 | 0 | 0 | 13 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | -0.2046 | 49.272 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2 |
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