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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,400 | 13.317595 | 13.317595 | 0.245592 | -1.851078 | 0.597727 | 398.498 | 369.266 | 398.212598 | 154 | 0 | 0.347472 | -0.459216 | 0.459216 | 0.347472 | 1.034483 | 1.517241 | 1.965517 | 19.141216 | 9.858657 | 2.529381 | -2.462248 | 2.425479 | -2.597267 | 5.851512 | -0.948588 | 2.914219 | 1.576642 | 788.218981 | 20.484917 | 16.837082 | 16.837082 | 13.980366 | 10.435515 | 10.435515 | 8.585614 | 8.585614 | 7.089945 | 7.089945 | 5.334426 | 5.334426 | -2.24 | 4,676,668.461147 | 20.049889 | 7.882555 | 3.467569 | 171.060782 | 14.326421 | 19.323314 | 0 | 5.601051 | 0 | 5.969305 | 0 | 9.184952 | 0 | 0 | 60.663671 | 11.126903 | 25.683286 | 19.131354 | 23.511373 | 5.969305 | 0 | 0 | 0 | 49.471985 | 20.267019 | 71.790574 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 54.013531 | 15.132451 | 0 | 36.810189 | 60.663671 | 0 | 0 | 0 | 46.53 | 11.570356 | 14.29148 | 0 | 12.778557 | 29.755341 | 30.166317 | 0 | 48.530937 | 12.132734 | 7.047672 | 4.736863 | 19.769373 | 0 | 13.317595 | 11.559406 | -0.863985 | -0.638061 | 18.505599 | 3.272771 | 0.198103 | 2.129198 | 0.458333 | 29 | 1 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 3 | 1 | 5 | 6 | 0 | 2 | 2 | 4 | 3.5752 | 108.8332 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF |
3,401 | 13.498317 | 13.498317 | 0.072829 | -1.12993 | 0.504788 | 411.473 | 385.265 | 411.184587 | 158 | 0 | 0.305473 | -0.481159 | 0.481159 | 0.305473 | 1.1 | 1.766667 | 2.4 | 19.142146 | 10.005651 | 2.19146 | -2.147525 | 2.37524 | -2.187766 | 6.005377 | -0.138951 | 3.00375 | 2.076456 | 1,053.003219 | 21.836134 | 16.994834 | 16.994834 | 14.273765 | 9.925582 | 9.925582 | 7.661886 | 7.661886 | 4.997953 | 4.997953 | 3.767675 | 3.767675 | -2.96 | 4,553,841.084124 | 21.741796 | 9.238133 | 4.776903 | 174.258871 | 19.886682 | 5.817221 | 0 | 0 | 0 | 5.969305 | 4.794537 | 4.390415 | 0 | 0 | 36.407855 | 43.686047 | 34.622967 | 18.628754 | 24.504534 | 22.94825 | 0 | 4.5671 | 0 | 44.938891 | 0 | 66.118105 | 0 | 11.126903 | 0 | 4.390415 | 0 | 0 | 38.06392 | 4.794537 | 5.817221 | 38.424886 | 54.606957 | 0 | 28.105848 | 0 | 82.69 | 24.59806 | 19.398007 | 0 | 18.279883 | 0 | 27.723756 | 12.132734 | 24.284774 | 24.265468 | 18.414574 | 5.106527 | 15.642088 | 0 | 10.725387 | 29.871909 | 3.65032 | -1.427324 | 14.355804 | 0.726928 | 4.121555 | 0 | 0.291667 | 30 | 3 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 3 | 6 | 8 | 0 | 0 | 0 | 3 | 4.6281 | 115.6344 | 1 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 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 | 0 | 0 | 0 | 1 | 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 | 0 | CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F |
3,402 | 12.57384 | 12.57384 | 0.266077 | -4.342906 | 0.432028 | 318.339 | 297.171 | 318.155513 | 124 | 0 | 0.41591 | -0.394225 | 0.41591 | 0.394225 | 1.136364 | 1.818182 | 2.363636 | 19.413178 | 10.028573 | 2.296 | -2.09641 | 2.288982 | -2.094542 | 5.997522 | -0.137132 | 2.489659 | 2.783205 | 458.850518 | 16.424439 | 12.526996 | 12.526996 | 10.485712 | 7.041895 | 7.041895 | 4.684895 | 4.684895 | 2.941374 | 2.941374 | 1.809394 | 1.809394 | -1.6 | 60,369.243313 | 18.44902 | 9.423875 | 6.444981 | 127.62883 | 15.308119 | 6.606882 | 0 | 0 | 0 | 6.176299 | 0 | 0 | 13.171245 | 0 | 17.288447 | 36.95865 | 20.261436 | 11.275136 | 22.745697 | 5.711685 | 0 | 0 | 10.88938 | 25.438763 | 26.868318 | 35.392371 | 0 | 0 | 5.733667 | 13.171245 | 0 | 0 | 32.580003 | 15.75075 | 0 | 30.389368 | 29.421181 | 0 | 0 | 0 | 56.84 | 11.73975 | 13.171245 | 0 | 6.606882 | 30.847596 | 24.974377 | 12.132734 | 7.109798 | 0 | 5.155713 | 15.308119 | 42.689937 | 0 | 5.063388 | 3.987779 | 5.865387 | 0 | 4.902227 | -2.100823 | 1.221846 | 1.62026 | 0.533333 | 22 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 1 | 7 | 9 | 0 | 0 | 0 | 1 | 3.2015 | 78.7144 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 3 | 0 | COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F |
3,403 | 12.267265 | 12.267265 | 0.052442 | -1.313792 | 0.258854 | 441.404 | 422.252 | 441.139681 | 166 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.125 | 1.84375 | 2.5 | 16.371444 | 10.106602 | 2.211524 | -2.136077 | 2.120378 | -2.4062 | 5.964904 | -0.140088 | 2.747642 | 1.621835 | 1,225.058686 | 23.250348 | 16.531833 | 16.531833 | 15.223254 | 9.334919 | 9.334919 | 6.713352 | 6.713352 | 4.364449 | 4.364449 | 2.761845 | 2.761845 | -4.55 | 10,533,591.215823 | 22.142319 | 9.507052 | 5.530374 | 179.27752 | 31.564278 | 6.041841 | 11.163878 | 5.948339 | 5.90718 | 17.497877 | 14.383612 | 14.762494 | 4.983979 | 0 | 0 | 30.68629 | 17.671659 | 18.435528 | 24.596666 | 40.645394 | 0 | 25.252703 | 0 | 25.42824 | 11.050456 | 52.073495 | 0 | 0 | 21.926512 | 11.635726 | 0 | 0 | 54.0366 | 16.133831 | 0 | 28.89356 | 35.256849 | 0 | 11.163878 | 0 | 213.28 | 29.446898 | 19.178149 | 0 | 42.062068 | 11.381314 | 0 | 18.329578 | 12.132734 | 0 | 30.569491 | 15.946722 | 0 | 0 | 60.535467 | 23.19713 | 6.471628 | -3.155342 | 4.862683 | 0.857704 | 0.23073 | 0 | 0.210526 | 32 | 7 | 13 | 0 | 0 | 0 | 1 | 2 | 3 | 9 | 6 | 13 | 9 | 0 | 0 | 0 | 3 | -0.0448 | 111.8946 | 2 | 0 | 0 | 1 | 0 | 4 | 1 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 3 | 3 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | 0 | 0 | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N |
3,404 | 3.696759 | 3.696759 | 1.175926 | 1.175926 | 0.490447 | 82.106 | 76.058 | 82.053098 | 32 | 0 | 0.051587 | -0.285478 | 0.285478 | 0.051587 | 1.833333 | 2.666667 | 2.833333 | 15.082566 | 10.438472 | 1.74053 | -1.62429 | 1.838146 | -1.533718 | 4.962989 | 1.090982 | 1.863826 | 3.049648 | 109.108506 | 4.405777 | 3.601914 | 3.601914 | 2.893847 | 1.847831 | 1.847831 | 1.275653 | 1.275653 | 0.634941 | 0.634941 | 0.315438 | 0.315438 | -0.79 | 33.548875 | 3.401939 | 1.124887 | 0.406543 | 36.193607 | 0 | 0 | 0 | 0 | 0 | 0 | 5.098682 | 0 | 5.098682 | 0 | 0 | 12.487189 | 6.196844 | 6.196844 | 0 | 0 | 0 | 10.197364 | 0 | 6.923737 | 0 | 17.957139 | 0 | 0 | 0 | 0 | 0 | 0 | 10.197364 | 0 | 6.923737 | 5.563451 | 12.393687 | 0 | 0 | 0 | 28.68 | 0 | 0 | 0 | 0 | 0 | 0 | 5.563451 | 6.196844 | 13.120581 | 10.197364 | 0 | 0 | 0 | 0 | 6.376157 | 1.175926 | 0 | 0 | 3.625 | 1.989583 | 0 | 0.25 | 6 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0.71812 | 23.3247 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=CNN=C1 |
3,405 | 12.507249 | 12.507249 | 0.062708 | -0.197997 | 0.808055 | 401.894 | 377.702 | 401.150619 | 148 | 0 | 0.255167 | -0.377774 | 0.377774 | 0.255167 | 1.107143 | 1.821429 | 2.535714 | 35.495692 | 10.117061 | 2.195039 | -2.286746 | 2.259791 | -2.445017 | 6.314827 | -0.135793 | 2.7151 | 1.672282 | 822.90045 | 19.932511 | 15.858579 | 16.614508 | 13.541714 | 9.22212 | 9.600084 | 6.751548 | 7.158748 | 4.600032 | 4.954142 | 3.089947 | 3.324248 | -2.41 | 2,297,452.426866 | 20.327499 | 9.684334 | 5.315315 | 169.57653 | 14.953561 | 0 | 0 | 5.90718 | 5.90718 | 0 | 14.488984 | 0 | 0 | 0 | 35.866408 | 31.31314 | 41.471192 | 19.75852 | 14.325937 | 29.102686 | 0 | 9.799819 | 0 | 6.544756 | 45.212494 | 64.680473 | 0 | 0 | 5.316789 | 5.687386 | 0 | 11.60094 | 61.509884 | 16.076157 | 0 | 15.92144 | 48.530937 | 5.022633 | 0 | 0 | 61.88 | 0 | 9.589074 | 0 | 18.359116 | 49.121504 | 5.563451 | 0 | 24.265468 | 41.11296 | 5.316789 | 16.337803 | 5.290254 | 6.398337 | 28.67478 | 3.480131 | 2.001875 | -0.135289 | 14.413435 | 0 | 3.122041 | 1.865548 | 0.333333 | 28 | 1 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 1 | 7 | 6 | 0 | 1 | 1 | 3 | 2.8829 | 109.5802 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 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 | CN(CC1=C(C=CC=C1Cl)NC(=O)C2=CC=CC=C2)CC(=O)N3CCOCC3 |
3,406 | 12.368418 | 12.368418 | 0.019963 | -0.091989 | 0.736268 | 302.414 | 276.206 | 302.188195 | 120 | 0 | 0.196604 | -0.504377 | 0.504377 | 0.196604 | 0.909091 | 1.636364 | 2.409091 | 16.273235 | 9.471104 | 2.591473 | -2.563964 | 2.642656 | -2.506912 | 5.947053 | -0.132524 | 2.793374 | 1.732131 | 589.487716 | 15.698306 | 13.652615 | 13.652615 | 10.376681 | 8.868384 | 8.868384 | 8.501313 | 8.501313 | 7.802913 | 7.802913 | 6.457566 | 6.457566 | -1.12 | 131,512.057853 | 14.470869 | 4.45564 | 1.6285 | 131.712559 | 5.106527 | 5.783245 | 11.54241 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 13.847474 | 67.266743 | 18.256634 | 0 | 14.695602 | 11.56649 | 0 | 0 | 28.583699 | 65.214047 | 0 | 11.332269 | 0 | 0 | 0 | 0 | 0 | 0 | 16.673017 | 9.589074 | 28.583699 | 65.214047 | 11.332269 | 0 | 0 | 0 | 54.37 | 0 | 14.695602 | 0 | 22.372391 | 29.957785 | 50.518856 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 24.243705 | 10.28451 | 0.913906 | 2.140819 | 0 | 7.125362 | 4.458364 | 0 | 0.789474 | 22 | 1 | 3 | 4 | 0 | 4 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 3 | 0 | 3 | 4 | 3.9731 | 83.2888 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O |
3,407 | 11.264658 | 11.264658 | 0.093904 | -0.154771 | 0.775341 | 268.268 | 256.172 | 268.073559 | 100 | 0 | 0.181899 | -0.506409 | 0.506409 | 0.181899 | 1.05 | 1.8 | 2.5 | 16.46534 | 10.016955 | 2.15081 | -2.108093 | 2.387039 | -1.976271 | 5.794276 | 0.414561 | 2.475483 | 2.164617 | 771.417333 | 14.11252 | 10.790761 | 10.790761 | 9.685872 | 6.078006 | 6.078006 | 4.384451 | 4.384451 | 3.168085 | 3.168085 | 2.094451 | 2.094451 | -2.75 | 49,163.083954 | 12.292334 | 4.735394 | 2.010112 | 114.763676 | 14.260541 | 23.522434 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 29.82892 | 6.066367 | 18.236701 | 14.260541 | 0 | 0 | 0 | 0 | 0 | 7.109798 | 58.95106 | 0 | 33.949626 | 10.165653 | 0 | 11.499024 | 0 | 12.216325 | 0 | 0 | 0 | 57.939421 | 0 | 22.450602 | 0 | 59.67 | 0 | 9.901065 | 0 | 11.178302 | 16.88715 | 11.312963 | 18.395897 | 25.308899 | 12.132734 | 0 | 9.154014 | 10.522209 | 0 | 11.264658 | 10.327028 | 1.73122 | 1.199669 | 11.582929 | 1.443369 | 0 | 1.595584 | 0.0625 | 20 | 1 | 4 | 1 | 1 | 2 | 1 | 0 | 1 | 4 | 1 | 4 | 2 | 0 | 0 | 0 | 3 | 3.1258 | 75.2528 | 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 | 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 | COC1=CC=C(C=C1)C2=COC3=CC(=O)C=CC3=C2O |
3,408 | 10.531636 | 10.531636 | 0.038071 | -0.744334 | 0.413602 | 344.411 | 320.219 | 344.173607 | 134 | 0 | 0.211114 | -0.505774 | 0.505774 | 0.211114 | 1.2 | 1.92 | 2.56 | 16.465318 | 10.051677 | 2.120572 | -2.18155 | 2.261434 | -2.316024 | 5.751046 | -0.10498 | 2.62102 | 1.884041 | 688.32349 | 18.23384 | 14.39864 | 14.39864 | 12.028407 | 8.10626 | 8.10626 | 5.916068 | 5.916068 | 3.980416 | 3.980416 | 2.558026 | 2.558026 | -2.57 | 376,630.050157 | 18.764156 | 9.054618 | 5.478063 | 147.006351 | 25.583495 | 11.499024 | 0 | 6.410095 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 18.199101 | 48.73693 | 12.586597 | 18.90115 | 19.744455 | 12.097482 | 0 | 5.316789 | 0 | 25.490366 | 18.971343 | 53.591472 | 0 | 11.499024 | 15.37044 | 5.687386 | 11.499024 | 0 | 36.319545 | 11.215359 | 0 | 24.154607 | 42.464569 | 0 | 0 | 0 | 90.82 | 6.103966 | 15.007592 | 0 | 17.478739 | 18.518303 | 12.170333 | 11.629819 | 19.242532 | 31.189205 | 10.633577 | 4.736863 | 5.144081 | 0 | 10.531636 | 25.646418 | 2.070853 | 0.787718 | 12.702178 | 0.565817 | 2.412475 | 1.638825 | 0.315789 | 25 | 4 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 4 | 6 | 9 | 0 | 0 | 0 | 2 | 2.2233 | 96.916 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 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 | CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O |
3,409 | 11.466975 | 11.466975 | 0.092813 | -1.224567 | 0.415351 | 268.229 | 256.133 | 268.080769 | 102 | 0 | 0.300539 | -0.393568 | 0.393568 | 0.300539 | 1.368421 | 2.157895 | 2.842105 | 16.551373 | 10.055329 | 2.441734 | -2.122325 | 2.338861 | -2.320065 | 5.75397 | -0.023564 | 2.943194 | 2.060049 | 652.652585 | 13.56855 | 9.646423 | 9.646423 | 9.130229 | 5.672772 | 5.672772 | 4.327472 | 4.327472 | 3.214443 | 3.214443 | 2.216979 | 2.216979 | -1.81 | 35,227.092268 | 12.235441 | 4.384239 | 1.747613 | 105.426274 | 25.040424 | 24.415866 | 5.516701 | 0 | 0 | 5.559267 | 9.893219 | 0 | 10.08266 | 0 | 0 | 0 | 0 | 24.144831 | 20.056445 | 11.033401 | 0 | 20.165321 | 0 | 24.415866 | 6.606882 | 22.375052 | 0 | 0 | 5.559267 | 0 | 0 | 0 | 60.403684 | 4.736863 | 0 | 11.797894 | 11.121857 | 0 | 11.033401 | 0 | 144.35 | 36.582014 | 15.007592 | 0 | 5.516701 | 11.210629 | 0 | 6.32732 | 0 | 0 | 20.165321 | 9.84339 | 5.363776 | 0 | 17.738294 | 35.054711 | 0.268585 | 0 | 0 | -3.007579 | -0.417786 | 0 | 0.5 | 19 | 5 | 9 | 0 | 1 | 1 | 0 | 2 | 2 | 7 | 5 | 9 | 2 | 0 | 1 | 1 | 3 | -2.1998 | 61.2228 | 0 | 3 | 3 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 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=NC(=O)C2=NNC(=C2N1)C3C(C(C(O3)CO)O)O |
3,410 | 12.598973 | 12.598973 | 0.013745 | -1.564284 | 0.042068 | 575.576 | 538.28 | 575.255105 | 226 | 0 | 0.270357 | -0.393677 | 0.393677 | 0.270357 | 0.85 | 1.35 | 1.825 | 16.514902 | 10.024225 | 2.334096 | -2.299093 | 2.093051 | -2.613015 | 5.965071 | -0.169576 | 2.916805 | 2.55967 | 906.328487 | 30.241912 | 22.023403 | 22.023403 | 18.92436 | 12.539335 | 12.539335 | 9.044235 | 9.044235 | 5.877593 | 5.877593 | 3.809692 | 3.809692 | -3.87 | 227,192,182.953868 | 34.157678 | 17.665218 | 11.890198 | 229.045859 | 26.373682 | 24.167363 | 0 | 36.44891 | 5.90718 | 0 | 49.183519 | 15.189653 | 0 | 0 | 0 | 38.52493 | 26.558006 | 6.606882 | 54.290047 | 42.356089 | 0 | 36.456808 | 0 | 69.61603 | 26.241151 | 0 | 0 | 0 | 21.267154 | 0 | 0 | 0 | 128.682543 | 33.56176 | 0 | 45.448667 | 0 | 0 | 0 | 0 | 258.25 | 60.310144 | 43.875541 | 0 | 76.042607 | 10.126435 | 6.923737 | 0 | 0 | 0 | 21.267154 | 10.414506 | 0 | 0 | 82.040079 | 48.68537 | 0 | -3.427538 | -4.498237 | 1.034245 | -0.167253 | 0 | 0.681818 | 40 | 8 | 18 | 0 | 1 | 1 | 0 | 0 | 0 | 11 | 8 | 18 | 19 | 0 | 1 | 1 | 1 | -3.795 | 130.7971 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 7 | 0 | 0 | 0 | 3 | 4 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(=O)NC(CCCN(C=O)O)C(=O)NC(CO)C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C=O)O)O |
3,411 | 13.57368 | 13.57368 | 0.137961 | -2.176944 | 0.467164 | 410.507 | 376.235 | 410.230453 | 164 | 0 | 0.302604 | -0.456556 | 0.456556 | 0.302604 | 1.241379 | 1.827586 | 2.344828 | 16.603986 | 9.395203 | 2.808063 | -2.706883 | 2.664845 | -2.863252 | 5.921139 | -0.370101 | 2.590579 | 2.327727 | 747.442811 | 22.206742 | 18.189812 | 18.189812 | 13.104661 | 10.233527 | 10.233527 | 10.360308 | 10.360308 | 8.019938 | 8.019938 | 6.658633 | 6.658633 | -1.28 | 1,062,924.860301 | 22.406216 | 6.359567 | 2.634894 | 171.628775 | 24.793308 | 5.601051 | 17.488262 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 6.578936 | 26.847232 | 32.104108 | 24.677455 | 17.808984 | 34.382382 | 11.75255 | 0 | 0 | 16.747887 | 95.91994 | 0 | 12.654956 | 0 | 0 | 0 | 0 | 0 | 0 | 62.187184 | 19.0628 | 16.747887 | 60.804888 | 12.654956 | 0 | 0 | 0 | 113.29 | 63.615489 | 24.908657 | 0 | 6.420822 | 12.841643 | 0 | 19.923495 | 13.847474 | 13.847474 | 6.578936 | 9.473726 | 11.773152 | 0 | 25.505274 | 34.694871 | -7.004327 | -1.873995 | 0 | -1.294175 | 13.615868 | 0 | 0.818182 | 29 | 3 | 7 | 2 | 1 | 3 | 0 | 0 | 0 | 7 | 3 | 7 | 2 | 2 | 1 | 3 | 3 | 1.5199 | 104.8454 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O |
3,412 | 9.141204 | 9.141204 | 2.5625 | -5.432099 | 0.351121 | 122.98 | 122.98 | 122.94998 | 42 | 0 | 0.073049 | -0.806537 | 0.806537 | 0.073049 | 1.428571 | 1.571429 | 1.571429 | 31.191021 | 11.61572 | 1.843096 | -2.28945 | 2.197075 | -2.315599 | 7.660813 | -0.326526 | 1.31432 | 4.08986 | 120.041844 | 6.07735 | 2.988455 | 3.882882 | 2.943376 | 1.179578 | 2.722236 | 0.763376 | 2.12346 | 0.223607 | 0.67082 | 0 | 0 | -0.38 | 17.086166 | 6.62 | 1.61438 | 2.331744 | 38.746415 | 24.252936 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.595762 | 0 | 5.710394 | 24.252936 | 13.306156 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.893351 | 4.794537 | 0 | 7.595762 | 5.710394 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 0 | 103.32 | 13.306156 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.252936 | 9.141204 | 0 | 27.304012 | 9.021605 | -2.5625 | 0 | 0 | 0 | 0 | -5.432099 | 0 | 7 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 6 | 1 | 0 | 0 | 0 | 0 | -2.7566 | 13.0025 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(=O)([O-])P(=O)([O-])[O-] |
3,413 | 9.425926 | 9.425926 | 2.090278 | -4.820988 | 0.424095 | 126.004 | 122.98 | 125.97181 | 42 | 0 | 0.432622 | -0.472198 | 0.472198 | 0.432622 | 1.428571 | 1.571429 | 1.571429 | 31.191021 | 11.61572 | 2.230554 | -1.89629 | 2.338027 | -1.904786 | 7.688704 | 0.208065 | 1.31432 | 4.08986 | 120.041844 | 6.07735 | 3.105351 | 3.999778 | 2.943376 | 1.233912 | 2.846274 | 0.826603 | 2.297236 | 0.249185 | 0.747555 | 0 | 0 | -0.38 | 17.086166 | 6.62 | 1.61438 | 2.331744 | 38.746415 | 14.893351 | 0 | 0 | 0 | 0 | 13.306156 | 0 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 24.252936 | 13.306156 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 7.595762 | 20.603744 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 0 | 94.83 | 13.306156 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.893351 | 9.425926 | 0 | 24.470679 | 7.486883 | -2.090278 | 0 | 0 | 0 | 0 | -4.820988 | 0 | 7 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 6 | 1 | 0 | 0 | 0 | 0 | -0.1579 | 20.0689 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(=O)(O)P(=O)(O)O |
3,414 | 10.933258 | 10.933258 | 0.073633 | -4.605382 | 0.360031 | 428.314 | 406.138 | 428.078991 | 152 | 0 | 0.524296 | -0.404262 | 0.524296 | 0.404262 | 0.678571 | 0.964286 | 1.178571 | 31.205998 | 9.910855 | 2.172529 | -2.153479 | 2.39804 | -1.94196 | 7.465424 | 0.280601 | 2.586434 | 2.363646 | 845.562889 | 20.949383 | 15.34929 | 17.138145 | 13.0203 | 8.4526 | 11.513193 | 5.876696 | 8.204153 | 3.925593 | 4.8229 | 2.892072 | 3.68476 | -1.92 | 847,729.623346 | 22.369966 | 9.052845 | 6.601535 | 162.491794 | 9.047494 | 11.499024 | 0 | 0 | 0 | 15.645394 | 19.573646 | 9.130097 | 0 | 0 | 38.112943 | 59.380224 | 0 | 0 | 37.751237 | 26.791603 | 0 | 0 | 0 | 26.689118 | 0 | 59.65784 | 0 | 11.499024 | 9.047494 | 0 | 11.499024 | 15.645394 | 19.573646 | 9.130097 | 0 | 37.816021 | 48.530937 | 0 | 11.146209 | 0 | 133.52 | 15.645394 | 9.130097 | 0 | 11.499024 | 12.841643 | 22.273112 | 24.265468 | 24.265468 | 13.847474 | 9.047494 | 19.573646 | 31.001398 | 0 | 35.536677 | 0 | 3.836744 | 0.147265 | 12.885269 | 1.421833 | 3.992689 | -9.210764 | 0.222222 | 28 | 4 | 8 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 4 | 10 | 8 | 0 | 0 | 0 | 2 | 4.3604 | 105.6242 | 0 | 0 | 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 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O |
3,415 | 10.17338 | 10.17338 | 0.253858 | -3.9049 | 0.392039 | 138.059 | 131.003 | 138.008195 | 48 | 0 | 0.356247 | -0.356452 | 0.356452 | 0.356247 | 1.625 | 2 | 2 | 31.191096 | 10.57634 | 2.479607 | -1.932929 | 2.519388 | -1.888613 | 7.522949 | 0.332589 | 2.133054 | 2.517285 | 138.218849 | 6.361807 | 4.312838 | 5.207265 | 3.515855 | 2.222861 | 3.904407 | 1.820856 | 3.507999 | 1.010541 | 2.215127 | 0.52731 | 1.424795 | 0.11 | 74.656884 | 6.233305 | 1.544353 | 1.087914 | 46.628257 | 14.523686 | 0 | 5.845055 | 0 | 0 | 7.595762 | 4.565048 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 6.103966 | 19.088734 | 7.595762 | 0 | 0 | 0 | 18.872758 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.595762 | 21.735844 | 9.301911 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 70.06 | 13.440817 | 4.565048 | 0 | 6.103966 | 0 | 0 | 0 | 6.923737 | 0 | 4.736863 | 9.786823 | 14.691512 | 0 | 16.62787 | 0 | 0 | -0.81713 | 0 | -0.253858 | 1.628727 | -3.9049 | 1 | 8 | 2 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 5 | 1 | 0 | 1 | 1 | 1 | -0.0911 | 26.3791 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | CC1C(O1)P(=O)(O)O |
3,416 | 10.574643 | 10.574643 | 0.295532 | -4.717577 | 0.649538 | 218.101 | 211.045 | 217.998025 | 76 | 0 | 0.524322 | -0.47754 | 0.524322 | 0.47754 | 1.285714 | 1.857143 | 2.357143 | 31.204462 | 10.187244 | 2.197573 | -2.079121 | 2.383235 | -2.005376 | 7.462981 | 0.069448 | 2.012103 | 3.082191 | 394.921423 | 10.767585 | 6.823 | 7.717428 | 6.399665 | 3.474354 | 5.00465 | 2.383176 | 3.546904 | 1.334735 | 1.769266 | 0.851045 | 1.266483 | -1.36 | 917.519095 | 10.719114 | 3.792664 | 2.845797 | 79.003724 | 9.630275 | 11.312963 | 0 | 0 | 0 | 13.792002 | 9.786823 | 9.359585 | 0 | 0 | 12.132734 | 12.132734 | 0 | 0 | 28.776683 | 13.792002 | 0 | 0 | 0 | 0 | 0 | 29.82892 | 0 | 5.749512 | 4.523747 | 0 | 5.749512 | 7.822697 | 20.862656 | 4.565048 | 0 | 10.357989 | 24.265468 | 0 | 0 | 0 | 104.06 | 13.792002 | 9.359585 | 0 | 11.312963 | 0 | 0 | 24.265468 | 0 | 0 | 4.523747 | 14.893351 | 14.634717 | 0 | 27.521167 | 8.62953 | -0.295532 | -1.66446 | 5.197711 | 0 | 0 | -4.717577 | 0 | 14 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 7 | 3 | 0 | 0 | 0 | 1 | 0.8563 | 46.0734 | 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 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C(=C1)C(=O)O)OP(=O)(O)O |
3,417 | 14.211981 | 14.211981 | 0.108563 | -3.616382 | 0.138702 | 562.664 | 517.304 | 562.293913 | 218 | 0 | 0.307328 | -0.547889 | 0.547889 | 0.307328 | 1.051282 | 1.74359 | 2.358974 | 31.177746 | 9.788692 | 2.421467 | -2.303152 | 2.506174 | -2.475808 | 7.594883 | -0.310161 | 3.38076 | 1.726045 | 992.284755 | 28.415638 | 23.718056 | 24.612483 | 18.614011 | 14.617397 | 16.612605 | 11.475002 | 14.078342 | 8.052199 | 10.39412 | 5.788606 | 8.091034 | -2.18 | 370,960,192.645082 | 31.349014 | 14.993248 | 9.457079 | 232.820346 | 19.537837 | 6.16191 | 0 | 19.566034 | 0 | 5.969305 | 18.67787 | 0 | 0 | 0 | 83.207155 | 43.08255 | 25.045394 | 12.011146 | 33.315797 | 25.214618 | 0 | 4.89991 | 17.753718 | 97.311295 | 18.868576 | 35.895287 | 0 | 0 | 5.106527 | 0 | 0 | 7.368828 | 53.946144 | 34.630092 | 17.753718 | 84.122058 | 30.331835 | 0 | 0 | 0 | 113.04 | 43.708395 | 24.055187 | 0 | 24.418544 | 25.304306 | 38.52493 | 16.884183 | 20.771212 | 30.331835 | 0 | 9.26061 | 25.640169 | 0 | 38.961818 | 12.014641 | 1.17026 | -1.986004 | 8.958287 | 6.880758 | 5.615342 | -3.616382 | 0.7 | 39 | 0 | 8 | 1 | 1 | 2 | 1 | 0 | 1 | 7 | 0 | 9 | 14 | 1 | 1 | 2 | 3 | 4.7866 | 148.0045 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 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 | 1 | 0 | CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3 |
3,418 | 14.227606 | 14.227606 | 0.148563 | -3.595974 | 0.125631 | 563.672 | 517.304 | 563.301189 | 218 | 0 | 0.325926 | -0.479712 | 0.479712 | 0.325926 | 1.051282 | 1.74359 | 2.358974 | 31.177746 | 9.788692 | 2.443084 | -2.295265 | 2.506406 | -2.42076 | 7.594884 | -0.168646 | 3.38076 | 1.726045 | 992.284755 | 28.415638 | 23.757021 | 24.651449 | 18.614011 | 14.63688 | 16.632087 | 11.494204 | 14.097544 | 8.065183 | 10.407104 | 5.79927 | 8.101698 | -2.18 | 370,960,192.645082 | 31.349014 | 14.993248 | 9.457079 | 232.820346 | 14.7433 | 12.203751 | 0 | 19.566034 | 0 | 11.938611 | 18.67787 | 4.794537 | 0 | 0 | 83.207155 | 43.08255 | 25.045394 | 0 | 33.315797 | 25.214618 | 0 | 4.89991 | 17.753718 | 97.311295 | 18.868576 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 7.368828 | 59.052671 | 34.630092 | 17.753718 | 84.122058 | 30.331835 | 0 | 0 | 0 | 110.21 | 37.546485 | 24.055187 | 0 | 30.580454 | 25.304306 | 38.52493 | 16.884183 | 6.923737 | 44.17931 | 0 | 9.26061 | 25.681419 | 0 | 39.170152 | 9.921408 | 1.177205 | -1.609962 | 9.095881 | 7.120973 | 5.677788 | -3.595974 | 0.7 | 39 | 1 | 8 | 1 | 1 | 2 | 1 | 0 | 1 | 6 | 1 | 9 | 14 | 1 | 1 | 2 | 3 | 6.1213 | 150.6333 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 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 | 1 | 0 | CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3 |
3,419 | 9.951157 | 9.951157 | 0.378858 | -4.4049 | 0.329394 | 136.043 | 131.003 | 135.993642 | 48 | 0 | 0.110409 | -0.808862 | 0.808862 | 0.110409 | 1.625 | 2 | 2 | 31.191096 | 10.57634 | 2.364402 | -2.262828 | 2.451899 | -2.184511 | 7.493354 | -0.315861 | 2.133054 | 2.517285 | 138.218849 | 6.361807 | 4.234907 | 5.129334 | 3.515855 | 2.18801 | 3.799852 | 1.771599 | 3.360229 | 0.990709 | 2.155631 | 0.506207 | 1.361487 | 0.11 | 74.656884 | 6.233305 | 1.544353 | 1.087914 | 46.628257 | 19.088734 | 5.845055 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.5195 | 0 | 6.103966 | 19.088734 | 7.595762 | 0 | 0 | 0 | 18.872758 | 0 | 0 | 0 | 0 | 9.786823 | 0 | 0 | 7.595762 | 11.949021 | 9.301911 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 75.72 | 13.440817 | 14.351871 | 0 | 6.103966 | 0 | 0 | 0 | 6.923737 | 0 | 4.736863 | 0 | 14.34429 | 0 | 19.902315 | 0 | 0 | -1.039352 | 0 | -0.378858 | 1.548727 | -4.4049 | 1 | 8 | 0 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 5 | 1 | 0 | 1 | 1 | 1 | -1.3551 | 21.9415 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | CC1C(O1)P(=O)([O-])[O-] |
3,420 | 11.299194 | 11.299194 | 0.100179 | -4.956953 | 0.140049 | 430.39 | 403.174 | 430.139269 | 162 | 0 | 0.469465 | -0.454648 | 0.469465 | 0.454648 | 1.344828 | 2.034483 | 2.655172 | 31.204464 | 9.926402 | 2.366722 | -2.312835 | 2.411857 | -2.409063 | 7.458609 | -0.141319 | 2.612847 | 2.836633 | 715.191456 | 21.916003 | 15.943149 | 16.837576 | 13.531824 | 8.850101 | 10.380398 | 6.466554 | 7.658526 | 3.818223 | 4.347332 | 2.374418 | 3.005397 | -1.84 | 1,080,895.42244 | 25.196819 | 11.992441 | 11.058092 | 168.763755 | 29.843268 | 17.808984 | 0 | 0 | 0 | 13.792002 | 4.523747 | 9.359585 | 0 | 0 | 48.608161 | 12.999757 | 18.917663 | 12.710848 | 43.726601 | 13.792002 | 0 | 0 | 0 | 43.67833 | 6.606882 | 60.760201 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 61.595543 | 18.620196 | 0 | 19.76538 | 60.760201 | 0 | 0 | 0 | 153.75 | 37.704952 | 19.57264 | 0 | 13.027704 | 6.420822 | 0 | 43.379858 | 24.30408 | 0 | 4.523747 | 19.630214 | 21.01524 | 0 | 29.55024 | 29.370614 | -1.871813 | -0.531474 | 0 | 11.482327 | 1.164043 | -4.956953 | 0.421053 | 29 | 5 | 9 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 5 | 10 | 11 | 0 | 0 | 0 | 1 | 1.0551 | 105.4475 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)O)O |
3,421 | 13.304934 | 13.304934 | 0.167795 | -0.503944 | 0.554631 | 347.414 | 326.246 | 347.152144 | 132 | 0 | 0.339947 | -0.465352 | 0.465352 | 0.339947 | 0.884615 | 1.5 | 2.192308 | 16.523479 | 9.922186 | 2.264231 | -2.101928 | 2.249643 | -2.126428 | 6.160152 | 0.059671 | 2.954457 | 2.061297 | 954.773638 | 18.681434 | 15.128004 | 15.128004 | 12.524076 | 8.465761 | 8.465761 | 6.265228 | 6.265228 | 4.490971 | 4.490971 | 3.26871 | 3.26871 | -3.14 | 917,146.302474 | 17.675605 | 7.397044 | 3.309545 | 152.380994 | 9.720841 | 0 | 5.783245 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 54.597304 | 31.395199 | 16.951307 | 18.236701 | 14.325937 | 11.75255 | 0 | 4.983979 | 0 | 20.268296 | 7.109798 | 93.802417 | 0 | 0 | 0 | 0 | 0 | 0 | 23.846326 | 11.157685 | 13.847474 | 48.794188 | 54.597304 | 0 | 0 | 0 | 59.16 | 5.969305 | 9.589074 | 0 | 5.783245 | 34.499032 | 11.126903 | 7.109798 | 13.847474 | 54.597304 | 4.983979 | 4.736863 | 4.871866 | 0 | 28.580147 | 0 | 4.656776 | -0.671739 | 17.52241 | 0.651551 | 3.567847 | 1.321143 | 0.181818 | 26 | 1 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 1 | 4 | 5 | 0 | 0 | 0 | 3 | 4.23994 | 100.7287 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3 |
3,422 | 13.092338 | 13.092338 | 0.107297 | 0.107297 | 0.692396 | 303.405 | 282.237 | 303.162314 | 116 | 0 | 0.194883 | -0.361873 | 0.361873 | 0.194883 | 0.869565 | 1.521739 | 2.173913 | 16.138456 | 9.92605 | 2.197453 | -2.095947 | 2.235341 | -2.076222 | 6.113656 | 0.103234 | 2.808064 | 2.016723 | 843.533059 | 16.396977 | 13.811507 | 13.811507 | 11.075387 | 7.899265 | 7.899265 | 6.023646 | 6.023646 | 4.413952 | 4.413952 | 3.093258 | 3.093258 | -2.61 | 216,737.615586 | 15.292013 | 6.250566 | 2.97582 | 136.740985 | 4.983979 | 0 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 54.597304 | 43.882388 | 22.514759 | 0 | 4.794537 | 5.783245 | 0 | 4.983979 | 0 | 27.192033 | 0 | 93.802417 | 0 | 0 | 0 | 0 | 0 | 0 | 10.767223 | 6.420822 | 20.771212 | 43.999651 | 54.597304 | 0 | 0 | 0 | 32.86 | 0 | 4.794537 | 0 | 5.783245 | 0 | 40.062484 | 5.563451 | 0 | 63.235781 | 17.116713 | 0 | 0 | 0 | 16.367132 | 0 | 6.935444 | 0.107297 | 18.175287 | 0.768109 | 5.980065 | 0 | 0.190476 | 23 | 1 | 2 | 0 | 0 | 0 | 2 | 1 | 3 | 1 | 1 | 2 | 4 | 0 | 0 | 0 | 3 | 4.76176 | 94.1262 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 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(NC(=C1C(=O)C2=CC=CC=C2CC3=CC=CC=C3)C)C |
3,423 | 13.155177 | 13.155177 | 0.044518 | -1.002846 | 0.178339 | 540.708 | 504.42 | 540.207627 | 200 | 0 | 0.329021 | -0.456048 | 0.456048 | 0.329021 | 0.944444 | 1.638889 | 2.277778 | 33.114603 | 10.018018 | 2.331845 | -2.273436 | 2.236299 | -2.569004 | 8.762876 | -0.152812 | 2.805207 | 2.552336 | 905.037625 | 26.827698 | 21.290566 | 22.923559 | 17.026984 | 12.023573 | 14.511607 | 9.23991 | 11.867109 | 5.587705 | 8.034405 | 3.501803 | 5.65813 | -2.47 | 40,867,756.332453 | 29.758328 | 14.315166 | 8.879507 | 219.508838 | 26.004017 | 29.926528 | 0 | 17.721539 | 5.90718 | 5.969305 | 19.178149 | 4.794537 | 0 | 0 | 61.434785 | 31.256391 | 11.505707 | 6.420822 | 28.709549 | 51.18582 | 0 | 21.267154 | 11.835812 | 71.689818 | 11.505707 | 23.9251 | 0 | 0 | 21.267154 | 0 | 0 | 21.587796 | 65.33322 | 28.709549 | 11.835812 | 47.460329 | 23.9251 | 0 | 0 | 0 | 142.7 | 53.827513 | 23.972686 | 0 | 29.706527 | 12.173675 | 0 | 27.663816 | 40.694706 | 6.07602 | 21.267154 | 4.736863 | 5.650603 | 0 | 65.181654 | 10.669198 | -0.044518 | -2.542464 | -2.864139 | 4.508709 | 8.659503 | 2.94812 | 0.625 | 36 | 4 | 10 | 0 | 2 | 2 | 0 | 0 | 0 | 8 | 4 | 12 | 2 | 0 | 1 | 1 | 2 | 1.4296 | 140.5378 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 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 | CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C |
3,424 | 9.24338 | 9.24338 | 0.32412 | -2.168009 | 0.290178 | 180.156 | 168.06 | 180.063388 | 72 | 0 | 0.218265 | -0.390659 | 0.390659 | 0.218265 | 1.333333 | 1.916667 | 2.416667 | 16.657263 | 9.975608 | 2.474188 | -2.397993 | 2.224043 | -2.62038 | 4.904072 | -0.330809 | 2.085845 | 2.705837 | 162.1173 | 9.353371 | 6.290581 | 6.290581 | 5.509854 | 3.524374 | 3.524374 | 2.816709 | 2.816709 | 1.91046 | 1.91046 | 1.030076 | 1.030076 | -0.24 | 431.769871 | 9.845034 | 3.249571 | 1.445818 | 68.642844 | 30.2695 | 18.311899 | 0 | 5.787111 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 30.2695 | 0 | 0 | 0 | 0 | 24.09901 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 62.845411 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 0 | 110.38 | 30.705892 | 5.106527 | 0 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 4.736863 | 20.42611 | 4.555093 | 0 | 0 | 44.972431 | 0 | -2.168009 | 0 | -4.450023 | -1.159491 | 0 | 1 | 12 | 5 | 6 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 5 | 6 | 1 | 0 | 1 | 1 | 1 | -3.2198 | 36.008 | 0 | 5 | 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 | 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 | C1C(C(C(C(O1)(CO)O)O)O)O |
3,425 | 4.092129 | 4.092129 | 0.883391 | 0.883391 | 0.495913 | 305.491 | 278.275 | 305.192569 | 116 | 0 | 0.18319 | -0.254256 | 0.254256 | 0.18319 | 1.047619 | 1.714286 | 2.333333 | 32.166554 | 10.066445 | 1.950694 | -2.011126 | 2.144384 | -1.826803 | 7.988107 | 0.916976 | 2.911728 | 2.187798 | 480.143315 | 15.501789 | 13.64761 | 14.464107 | 10.075387 | 7.504288 | 8.489886 | 5.561407 | 6.570114 | 3.1675 | 3.970967 | 1.865541 | 2.630192 | -1.29 | 50,786.361299 | 17.760736 | 10.438733 | 9.293164 | 132.576746 | 0 | 6.32732 | 5.156436 | 0 | 0 | 0 | 5.098682 | 4.983979 | 5.098682 | 0 | 46.709259 | 53.378235 | 5.752854 | 0 | 0 | 11.761885 | 0 | 15.181342 | 0 | 58.534672 | 5.752854 | 41.274694 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 20.934196 | 0 | 0 | 53.378235 | 46.43113 | 0 | 0 | 0 | 41.57 | 0 | 0 | 0 | 0 | 0 | 30.171755 | 23.140135 | 18.089205 | 0 | 61.104351 | 0 | 0 | 1.681522 | 4.092129 | 7.572917 | 4.344938 | 0.948705 | 0 | 13.110837 | 8.748951 | 0 | 0.529412 | 21 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 1 | 4 | 9 | 0 | 0 | 0 | 1 | 5.316 | 92.5197 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CCCC(=CCSC1=NC=NN1)C)C)C |
3,426 | 5.968047 | 5.968047 | 0.147067 | 0.147067 | 0.133996 | 273.429 | 242.181 | 273.264094 | 114 | 0 | 0.185403 | -0.370153 | 0.370153 | 0.185403 | 1 | 1.684211 | 2.368421 | 14.973158 | 10.1465 | 2.005876 | -2.118409 | 1.934496 | -2.349077 | 5.750929 | 0.516487 | 2.374131 | 3.199926 | 216.123438 | 14.347089 | 11.905033 | 11.905033 | 9.163902 | 7.089477 | 7.089477 | 4.6588 | 4.6588 | 2.698717 | 2.698717 | 1.641602 | 1.641602 | -0.89 | 12,281.380114 | 18.11 | 13.539549 | 15.05178 | 116.108224 | 33.568247 | 0 | 5.959555 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 0 | 51.862312 | 19.131354 | 0 | 0 | 5.959555 | 0 | 10.633577 | 27.927075 | 31.725127 | 39.268538 | 0 | 0 | 0 | 33.568247 | 0 | 0 | 0 | 51.269934 | 0 | 0 | 25.683286 | 4.992405 | 0 | 0 | 0 | 140.5 | 0 | 0 | 0 | 12.001395 | 6.544756 | 58.407069 | 0 | 0 | 0 | 15.625982 | 22.93467 | 0 | 0 | 3.920877 | 6.688087 | 21.84597 | 0.147067 | 0.16611 | 3.985428 | 5.246462 | 0 | 0.916667 | 19 | 10 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 6 | 7 | 13 | 0 | 0 | 0 | 0 | -1.7146 | 81.914 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 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 | 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 | 7 | 0 | C(CC(CNCCCNCCCN)N)CN=C(N)N |
3,427 | 8.93662 | 8.93662 | 0.64787 | -1.513889 | 0.316146 | 166.173 | 152.061 | 166.084124 | 68 | 0 | 0.110473 | -0.393579 | 0.393579 | 0.110473 | 1 | 1.454545 | 1.727273 | 16.387386 | 10.050131 | 2.266178 | -2.226227 | 2.030598 | -2.442434 | 4.773127 | -0.110271 | 1.996624 | 3.900444 | 105.145765 | 9.016508 | 6.252576 | 6.252576 | 5.002106 | 3.334622 | 3.334622 | 2.47171 | 2.47171 | 1.425449 | 1.425449 | 0.620962 | 0.620962 | -0.2 | 197.665779 | 10.8 | 4.632031 | 3.130813 | 64.53513 | 25.532637 | 18.311899 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 12.710848 | 25.532637 | 0 | 0 | 0 | 0 | 31.339603 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 56.555384 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 101.15 | 31.022748 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 25.532637 | 0 | 0 | 0 | 43.702697 | 0 | 0 | 0 | -5.497269 | 0.627904 | 0 | 1 | 11 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 5 | 4 | 0 | 0 | 0 | 0 | -2.5578 | 36.787 | 0 | 5 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(C(C(CO)O)O)O)O |
3,428 | 12.41046 | 12.41046 | 0.009276 | -1.004249 | 0.174199 | 458.551 | 424.279 | 458.230453 | 180 | 0 | 0.330612 | -0.478074 | 0.478074 | 0.330612 | 1.090909 | 1.727273 | 2.30303 | 16.636488 | 9.679405 | 2.71751 | -2.421274 | 2.591863 | -2.551679 | 5.821177 | -0.166196 | 3.66542 | 1.591577 | 873.071289 | 24.062267 | 19.730684 | 19.730684 | 15.714998 | 11.31216 | 11.31216 | 9.179237 | 9.179237 | 6.53126 | 6.53126 | 4.787302 | 4.787302 | -2.48 | 26,914,311.310687 | 25.148736 | 10.633164 | 6.310843 | 194.968754 | 24.053979 | 23.410034 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 48.105245 | 40.033676 | 19.261838 | 18.628754 | 33.643054 | 11.938611 | 0 | 0 | 5.917906 | 69.547677 | 13.71668 | 60.257285 | 0 | 0 | 0 | 0 | 0 | 0 | 60.275818 | 28.536526 | 5.917906 | 40.033676 | 60.257285 | 0 | 0 | 0 | 97.89 | 11.938611 | 9.589074 | 0 | 35.431907 | 13.027704 | 18.917663 | 17.725145 | 37.489898 | 0 | 26.847232 | 24.053979 | 23.756244 | 0 | 22.789264 | 8.513294 | 0.642345 | -1.447944 | 0 | 15.967947 | 6.95895 | 1.653233 | 0.538462 | 33 | 1 | 7 | 1 | 2 | 3 | 0 | 0 | 0 | 6 | 1 | 7 | 10 | 1 | 2 | 3 | 3 | 3.9154 | 123.6058 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 4 | 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 | CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C |
3,429 | 13.047847 | 13.047847 | 0.027025 | -1.591442 | 0.040661 | 721.838 | 662.366 | 721.38847 | 290 | 0 | 0.307179 | -0.481211 | 0.481211 | 0.307179 | 0.62 | 1.08 | 1.5 | 16.590848 | 9.868136 | 2.368505 | -2.333735 | 2.287364 | -2.417381 | 5.834831 | -0.176968 | 2.98568 | 5.981228 | 1,067.254243 | 38.551313 | 29.646829 | 29.646829 | 23.261942 | 17.344704 | 17.344704 | 13.607442 | 13.607442 | 8.611602 | 8.611602 | 5.678796 | 5.678796 | -3.34 | 9,869,597,388.74651 | 46.66 | 24.74962 | 21.006462 | 292.878091 | 50.953085 | 12.207933 | 0 | 0 | 0 | 35.815832 | 28.767223 | 0 | 0 | 0 | 46.454498 | 50.863657 | 12.462662 | 55.830998 | 73.986641 | 35.815832 | 0 | 0 | 29.405292 | 154.148124 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 108.123196 | 38.240949 | 23.671624 | 117.586452 | 0 | 0 | 0 | 0 | 288.51 | 115.814509 | 54.29986 | 0 | 25.180371 | 38.52493 | 6.420822 | 0 | 20.771212 | 6.923737 | 0 | 25.420448 | 11.404474 | 0 | 71.640646 | 67.789702 | 5.629767 | -11.976035 | -0.476165 | -3.73632 | 7.057265 | 0 | 0.823529 | 50 | 9 | 16 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 8 | 16 | 29 | 0 | 0 | 0 | 0 | 2.5642 | 177.593 | 4 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 6 | 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 | 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 | 1 | 0 | CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O |
3,430 | 13.032897 | 13.032897 | 0.085903 | -1.546833 | 0.043275 | 705.839 | 646.367 | 705.393556 | 284 | 0 | 0.307179 | -0.481211 | 0.481211 | 0.307179 | 0.632653 | 1.122449 | 1.571429 | 16.590788 | 9.873541 | 2.365256 | -2.331005 | 2.285819 | -2.415302 | 5.834812 | -0.176843 | 2.981508 | 5.83757 | 1,034.352572 | 37.681069 | 29.329372 | 29.329372 | 22.868095 | 17.270009 | 17.270009 | 13.425023 | 13.425023 | 8.596733 | 8.596733 | 5.584499 | 5.584499 | -3.3 | 6,905,800,785.618311 | 45.7 | 24.773889 | 21.408831 | 288.083857 | 45.846558 | 12.207933 | 0 | 0 | 0 | 35.815832 | 28.767223 | 0 | 0 | 0 | 65.716963 | 38.022014 | 12.462662 | 49.727031 | 68.880113 | 35.815832 | 0 | 0 | 29.405292 | 154.46498 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 96.912702 | 38.240949 | 23.671624 | 124.007273 | 0 | 0 | 0 | 0 | 268.28 | 109.710543 | 49.193333 | 0 | 18.759549 | 19.262465 | 38.52493 | 0 | 13.847474 | 13.847474 | 0 | 25.420448 | 11.486526 | 0 | 71.585079 | 57.021942 | 5.644629 | -11.320601 | -0.431556 | 0.202562 | 7.311418 | 0 | 0.823529 | 49 | 8 | 15 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 7 | 15 | 29 | 0 | 0 | 0 | 0 | 3.5934 | 176.2032 | 4 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 6 | 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 | 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 | 3 | 0 | CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O |
3,431 | 12.169409 | 12.169409 | 0.236852 | -0.416296 | 0.72106 | 260.253 | 248.157 | 260.09094 | 98 | 0 | 0.3324 | -0.46745 | 0.46745 | 0.3324 | 1.421053 | 2.210526 | 2.894737 | 16.333459 | 10.396566 | 2.146677 | -2.060246 | 2.078891 | -2.379391 | 5.693273 | 0.486287 | 3.008289 | 2.337113 | 851.597533 | 13.56855 | 10.505543 | 10.505543 | 9.075387 | 5.762052 | 5.762052 | 4.333073 | 4.333073 | 2.989172 | 2.989172 | 2.051062 | 2.051062 | -2.57 | 34,490.029497 | 11.516453 | 3.975071 | 1.702592 | 106.670409 | 9.401129 | 17.101353 | 5.647177 | 0 | 5.559267 | 5.689743 | 13.928736 | 9.778516 | 0 | 0 | 0 | 19.056471 | 7.047672 | 12.807919 | 4.417151 | 11.163878 | 0 | 19.102156 | 7.047672 | 13.468494 | 0 | 50.818634 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 19.102156 | 13.592428 | 6.923737 | 11.584652 | 32.402122 | 0 | 11.163878 | 0 | 85.82 | 5.689743 | 9.589074 | 0 | 12.104023 | 22.74853 | 4.5671 | 17.877935 | 19.056471 | 0 | 9.967957 | 4.417151 | 7.707332 | 0 | 31.23025 | 0 | -0.120508 | 1.216293 | 3.512126 | 1.537035 | 1.974102 | 1.443369 | 0.25 | 19 | 1 | 7 | 0 | 0 | 0 | 0 | 3 | 3 | 6 | 1 | 7 | 2 | 0 | 0 | 0 | 3 | 0.37302 | 68.1417 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C |
3,432 | 11.768962 | 11.768962 | 0.19549 | -0.639065 | 0.444521 | 324.293 | 308.165 | 324.106984 | 124 | 0 | 0.433062 | -0.441483 | 0.441483 | 0.433062 | 1.391304 | 2.173913 | 2.869565 | 16.648836 | 10.279556 | 2.323437 | -2.273683 | 2.160444 | -2.413923 | 5.782295 | -0.40173 | 3.130974 | 1.541434 | 609.360845 | 16.23384 | 12.290386 | 12.290386 | 11.114194 | 7.180876 | 7.180876 | 5.178538 | 5.178538 | 3.537245 | 3.537245 | 2.405426 | 2.405426 | -2.46 | 261,749.440181 | 15.436248 | 6.751817 | 3.845125 | 130.925263 | 13.890877 | 11.027277 | 5.760247 | 0 | 0 | 11.977422 | 15.014228 | 4.794537 | 10.11032 | 0 | 0 | 6.066367 | 19.634269 | 32.039488 | 23.608725 | 18.192023 | 0 | 9.908822 | 5.101408 | 6.103966 | 39.39279 | 28.0073 | 0 | 0 | 0 | 10.678719 | 0 | 0 | 72.63673 | 9.473726 | 10.114318 | 5.760247 | 21.651293 | 0 | 0 | 0 | 110.65 | 11.016551 | 14.908855 | 0 | 17.748396 | 26.303277 | 13.089513 | 23.356247 | 0 | 0 | 10.001317 | 13.890877 | 15.47073 | 0 | 23.829255 | 15.672884 | 0 | -0.178915 | 2.638035 | 0.453714 | 3.947631 | 0 | 0.538462 | 23 | 0 | 10 | 0 | 2 | 2 | 0 | 1 | 1 | 8 | 0 | 10 | 5 | 0 | 2 | 2 | 3 | 0.6747 | 77.1904 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 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 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-] |
3,433 | 10.960082 | 10.960082 | 0.20037 | -0.651331 | 0.43331 | 225.16 | 218.104 | 225.03857 | 84 | 0 | 0.433062 | -0.446175 | 0.446175 | 0.433062 | 1.5625 | 2.375 | 2.9375 | 16.648672 | 10.475289 | 2.204987 | -2.012942 | 2.138863 | -2.168449 | 5.78052 | -0.40173 | 2.834795 | 2.050709 | 452.281189 | 11.543606 | 8.029147 | 8.029147 | 7.664704 | 4.391319 | 4.391319 | 2.915193 | 2.915193 | 1.856279 | 1.856279 | 1.126412 | 1.126412 | -2.38 | 6,605.071803 | 10.148482 | 4.007692 | 1.996627 | 89.233005 | 9.154014 | 11.530193 | 5.760247 | 0 | 0 | 11.977422 | 10.114318 | 4.794537 | 10.11032 | 0 | 0 | 6.066367 | 0 | 18.825724 | 18.871862 | 18.192023 | 0 | 5.008913 | 5.101408 | 0 | 13.151638 | 28.0073 | 0 | 0 | 0 | 10.678719 | 0 | 0 | 35.391703 | 4.736863 | 10.114318 | 5.760247 | 21.651293 | 0 | 0 | 0 | 98.18 | 11.016551 | 14.908855 | 0 | 18.251312 | 6.544756 | 5.008913 | 18.347335 | 0 | 0 | 9.83827 | 4.417151 | 9.444676 | 0 | 20.618318 | 15.179635 | 0 | -0.169585 | 2.603863 | 0.677644 | 0.645447 | 0 | 0.25 | 16 | 0 | 8 | 0 | 1 | 1 | 0 | 1 | 1 | 6 | 0 | 8 | 3 | 0 | 1 | 1 | 2 | 0.9739 | 51.0104 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 1 | 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 | C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-] |
3,434 | 10.733388 | 10.733388 | 0.144882 | -1.300917 | 0.712278 | 252.249 | 242.169 | 252.066617 | 94 | 0 | 0.150372 | -0.541527 | 0.541527 | 0.150372 | 1.210526 | 2.105263 | 2.842105 | 16.407751 | 10.052623 | 2.053683 | -2.004617 | 2.213379 | -2.207327 | 5.899736 | -0.256497 | 2.830842 | 1.950536 | 731.490318 | 13.242276 | 9.997867 | 9.997867 | 9.220347 | 5.849402 | 5.849402 | 4.308337 | 4.308337 | 2.912934 | 2.912934 | 2.041774 | 2.041774 | -2.62 | 37,604.900838 | 11.469264 | 4.570088 | 2.329468 | 108.869779 | 14.318216 | 11.552325 | 5.760247 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 12.132734 | 41.813193 | 17.779911 | 0 | 14.318216 | 16.93855 | 0 | 4.983979 | 0 | 6.420822 | 0 | 65.67904 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 10.953284 | 6.420822 | 0 | 21.681688 | 53.20904 | 0 | 10.969244 | 0 | 66.16 | 5.969305 | 9.901065 | 0 | 5.760247 | 5.58302 | 22.933949 | 6.066367 | 12.263211 | 30.462312 | 4.983979 | 4.417151 | 5.160278 | 0 | 14.799369 | 11.497824 | 2.727597 | -1.445799 | 10.972352 | 4.28838 | 0 | 0 | 0.066667 | 19 | 0 | 4 | 0 | 0 | 0 | 1 | 2 | 3 | 4 | 0 | 4 | 3 | 0 | 0 | 0 | 3 | 1.7821 | 67.5875 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)[O-] |
3,435 | 10.844499 | 10.844499 | 0.033771 | -1.050917 | 0.778512 | 253.257 | 242.169 | 253.073893 | 94 | 0 | 0.371333 | -0.475373 | 0.475373 | 0.371333 | 1.210526 | 2.105263 | 2.842105 | 16.407751 | 10.052623 | 2.101154 | -2.004341 | 2.216511 | -1.907377 | 5.910812 | 0.066474 | 2.830842 | 1.950536 | 731.490318 | 13.242276 | 10.036833 | 10.036833 | 9.220347 | 5.868885 | 5.868885 | 4.326032 | 4.326032 | 2.922535 | 2.922535 | 2.046575 | 2.046575 | -2.62 | 37,604.900838 | 11.469264 | 4.570088 | 2.329468 | 108.869779 | 9.523678 | 5.58302 | 0 | 5.760247 | 0 | 5.969305 | 4.983979 | 4.794537 | 0 | 0 | 12.132734 | 41.813193 | 17.779911 | 0 | 14.318216 | 16.93855 | 0 | 4.983979 | 0 | 6.420822 | 0 | 65.67904 | 0 | 0 | 0 | 0 | 0 | 0 | 16.059811 | 6.420822 | 0 | 21.681688 | 53.20904 | 0 | 10.969244 | 0 | 63.33 | 5.969305 | 4.794537 | 0 | 5.760247 | 5.58302 | 22.933949 | 0 | 18.329578 | 30.462312 | 4.983979 | 9.523678 | 5.222778 | 0 | 14.918745 | 9.692786 | 2.80035 | -1.084688 | 11.12908 | 4.320949 | 0 | 0 | 0.066667 | 19 | 1 | 4 | 0 | 0 | 0 | 1 | 2 | 3 | 3 | 1 | 4 | 3 | 0 | 0 | 0 | 3 | 3.1168 | 70.2163 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)O |
3,436 | 5.200509 | 5.200509 | 0.493056 | 0.493056 | 0.560914 | 97.117 | 90.061 | 97.052764 | 38 | 0 | 0.11681 | -0.468011 | 0.468011 | 0.11681 | 1.714286 | 2.571429 | 2.857143 | 16.332924 | 10.462162 | 1.840881 | -1.798103 | 1.949445 | -1.916461 | 4.958809 | 0.512108 | 2.139133 | 2.762608 | 122.636094 | 5.112884 | 3.924756 | 3.924756 | 3.431852 | 2.15697 | 2.15697 | 1.283488 | 1.283488 | 0.781286 | 0.781286 | 0.428726 | 0.428726 | -0.76 | 66.31311 | 4.400256 | 1.797156 | 0.810153 | 41.930565 | 10.150818 | 5.760247 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 0 | 12.807919 | 4.417151 | 0 | 0 | 0 | 5.733667 | 6.544756 | 0 | 24.156145 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 0 | 6.544756 | 0 | 5.760247 | 22.813048 | 0 | 0 | 0 | 39.16 | 0 | 0 | 0 | 0 | 6.544756 | 5.760247 | 0 | 6.263163 | 12.132734 | 0 | 10.150818 | 4.857639 | 0 | 0 | 0 | 5.200509 | 0.833333 | 3.668843 | 1.613287 | 0.493056 | 0 | 0.2 | 7 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0.7383 | 26.5994 | 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 | 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 | C1=COC(=C1)CN |
3,437 | 12.367212 | 12.367212 | 0.019646 | -1.29787 | 0.317464 | 442.432 | 420.256 | 442.160082 | 168 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.15625 | 1.84375 | 2.46875 | 16.371849 | 10.101828 | 2.215817 | -2.192112 | 2.269536 | -2.40638 | 5.966202 | -0.140088 | 3.127636 | 1.688546 | 1,159.346634 | 23.413485 | 17.109184 | 17.109184 | 15.150775 | 9.510986 | 9.510986 | 7.107775 | 7.107775 | 4.783112 | 4.783112 | 3.143998 | 3.143998 | -4.35 | 11,371,796.05541 | 22.337788 | 9.20245 | 5.032582 | 181.385835 | 36.314239 | 11.859704 | 0 | 11.661836 | 5.90718 | 11.938611 | 9.589074 | 4.794537 | 9.967957 | 0 | 0 | 30.68629 | 36.827539 | 11.649387 | 29.013817 | 46.399099 | 0 | 15.284746 | 0 | 25.42824 | 23.414917 | 41.655534 | 0 | 0 | 21.684033 | 17.453588 | 0 | 0 | 51.116315 | 16.133831 | 0 | 28.763083 | 34.945782 | 0 | 11.099721 | 0 | 197.9 | 23.887631 | 19.490139 | 0 | 30.171297 | 17.644477 | 11.250838 | 6.263163 | 24.265468 | 11.947582 | 15.284746 | 20.991013 | 5.413492 | 0 | 44.141923 | 20.814853 | 13.576252 | -2.81252 | 5.187681 | 0.941297 | 0.409026 | 1.827996 | 0.25 | 32 | 7 | 12 | 0 | 0 | 0 | 1 | 2 | 3 | 9 | 5 | 12 | 9 | 0 | 0 | 0 | 3 | 1.0714 | 114.9376 | 2 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 3 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | CN(CC1=COC2=NC(=NC(=C12)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O |
3,438 | 11.349448 | 11.349448 | 0.162551 | -4.105997 | 0.768936 | 330.749 | 319.661 | 330.00772 | 112 | 0 | 0.337345 | -0.477583 | 0.477583 | 0.337345 | 1.428571 | 2.142857 | 2.666667 | 35.495694 | 10.148356 | 2.197848 | -2.111493 | 2.282903 | -2.14875 | 7.888858 | 0.069736 | 2.86901 | 2.406626 | 771.195516 | 15.620956 | 10.537628 | 12.110053 | 9.786712 | 5.646848 | 7.571132 | 4.111293 | 6.048338 | 2.642157 | 4.017734 | 1.690132 | 2.789255 | -2.03 | 47,413.253103 | 15.360571 | 5.761536 | 3.542232 | 124.922262 | 14.840467 | 10.655731 | 0 | 10.023291 | 0 | 5.969305 | 0 | 18.351308 | 0 | 0 | 11.60094 | 24.265468 | 0 | 29.08139 | 22.736013 | 33.280923 | 0 | 0 | 5.138974 | 11.44024 | 5.316789 | 46.874963 | 0 | 0 | 10.455762 | 5.687386 | 0 | 11.60094 | 19.49363 | 16.568048 | 0 | 16.118236 | 39.841266 | 5.022633 | 0 | 0 | 122.63 | 20.88808 | 13.212334 | 0 | 22.818227 | 5.760247 | 6.066367 | 12.32953 | 12.132734 | 0 | 5.316789 | 26.263592 | 27.803894 | 5.8358 | 10.791697 | 16.808307 | -0.091406 | -0.725467 | 5.512018 | 1.478366 | 0.220566 | -4.105997 | 0.083333 | 21 | 4 | 7 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 3 | 9 | 5 | 0 | 0 | 0 | 2 | 1.8907 | 75.8192 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl |
3,439 | 11.632308 | 11.632308 | 0.030398 | 0.030398 | 0.457823 | 398.554 | 372.346 | 398.144633 | 144 | 0 | 0.21371 | -0.39601 | 0.39601 | 0.21371 | 1.576923 | 2.384615 | 3 | 33.114633 | 10.223731 | 2.175455 | -2.218397 | 2.366225 | -2.215154 | 8.777274 | -0.116472 | 3.131429 | 2.04768 | 636.434044 | 18.940947 | 15.180996 | 16.813989 | 12.545244 | 8.56378 | 10.882712 | 6.046078 | 8.481686 | 4.097073 | 6.788867 | 2.554125 | 5.28962 | -1.29 | 772,223.000088 | 21.015112 | 10.760893 | 6.152568 | 161.73472 | 20.476968 | 11.642267 | 0 | 6.410095 | 0 | 0 | 4.794537 | 9.967957 | 0 | 0 | 21.587796 | 26.689118 | 47.74991 | 12.648723 | 14.637928 | 33.815754 | 0 | 14.867867 | 0 | 45.758662 | 24.700285 | 28.186875 | 0 | 0 | 5.733667 | 5.817863 | 0 | 21.587796 | 51.455073 | 16.076157 | 6.923737 | 37.574058 | 16.799019 | 0 | 0 | 0 | 101.57 | 0 | 9.901065 | 0 | 6.606882 | 36.275263 | 42.21365 | 0 | 39.608286 | 6.923737 | 9.967957 | 10.47053 | 5.63165 | 0 | 22.466 | 9.386993 | 7.437534 | 1.867302 | 0 | 5.434745 | 4.816986 | 3.292123 | 0.588235 | 26 | 3 | 7 | 0 | 1 | 1 | 0 | 1 | 1 | 8 | 2 | 9 | 10 | 0 | 1 | 1 | 2 | 2.49992 | 106.2142 | 0 | 1 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C |
3,440 | 10.463769 | 10.463769 | 0.111341 | -0.970332 | 0.769748 | 179.219 | 166.115 | 179.094629 | 70 | 0 | 0.353976 | -0.476509 | 0.476509 | 0.353976 | 1.538462 | 2.307692 | 2.769231 | 16.366351 | 10.117826 | 2.02065 | -1.984767 | 2.041674 | -1.995779 | 5.846269 | 0.069024 | 2.151491 | 2.640481 | 279.481149 | 9.681798 | 7.656047 | 7.656047 | 6.236382 | 4.419556 | 4.419556 | 2.960394 | 2.960394 | 1.86286 | 1.86286 | 1.079785 | 1.079785 | -1.38 | 912.232063 | 9.706059 | 4.598116 | 2.856781 | 77.431518 | 5.106527 | 5.693928 | 0 | 0 | 0 | 5.969305 | 0 | 9.778516 | 0 | 0 | 19.410926 | 24.471462 | 6.196844 | 0 | 9.901065 | 5.969305 | 0 | 4.983979 | 0 | 26.186202 | 0 | 29.586957 | 0 | 0 | 0 | 0 | 0 | 0 | 16.059811 | 6.420822 | 0 | 35.817297 | 18.329578 | 0 | 0 | 0 | 50.19 | 5.969305 | 4.794537 | 0 | 5.693928 | 0 | 24.825916 | 0 | 12.263211 | 6.066367 | 11.907716 | 5.106527 | 0 | 0 | 14.295334 | 8.589279 | 1.214906 | -0.970332 | 3.374444 | 4.872314 | 2.124054 | 0 | 0.4 | 13 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 3 | 4 | 0 | 0 | 0 | 1 | 2.1224 | 49.8083 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCCCC1=CN=C(C=C1)C(=O)O |
3,441 | 12.617001 | 12.617001 | 0.047436 | -0.952697 | 0.247222 | 516.719 | 468.335 | 516.345089 | 208 | 0 | 0.331171 | -0.477873 | 0.477873 | 0.331171 | 1.027027 | 1.702703 | 2.297297 | 16.543093 | 9.362198 | 2.70396 | -2.68523 | 2.740445 | -2.652196 | 5.879495 | -0.233706 | 3.050269 | 1.8205 | 993.657272 | 27.499271 | 23.842042 | 23.842042 | 17.169081 | 14.299859 | 14.299859 | 13.645763 | 13.645763 | 11.568249 | 11.568249 | 9.789008 | 9.789008 | -1.66 | 81,703,040.924863 | 28.350643 | 9.821954 | 4.400684 | 222.104274 | 20.056445 | 6.103966 | 0 | 0 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 39.344073 | 110.703748 | 12.496842 | 12.207933 | 29.64552 | 11.938611 | 0 | 0 | 39.916596 | 118.144633 | 0 | 22.795334 | 0 | 0 | 0 | 0 | 0 | 0 | 45.570092 | 14.325937 | 39.916596 | 99.832733 | 22.795334 | 0 | 0 | 0 | 104.06 | 24.146543 | 24.908657 | 0 | 40.102656 | 37.174297 | 36.829496 | 6.923737 | 0 | 19.923495 | 27.694949 | 4.736863 | 5.87214 | 0 | 24.825871 | 32.877372 | 1.569063 | -0.909462 | 0 | 6.224409 | 14.457272 | 0 | 0.806452 | 37 | 3 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 3 | 6 | 5 | 4 | 0 | 4 | 4 | 5.6661 | 142.5514 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C |
3,442 | 6.361932 | 6.361932 | 0.289598 | -0.510378 | 0.767072 | 377.069 | 364.973 | 374.954079 | 106 | 0 | 0.137255 | -0.367083 | 0.367083 | 0.137255 | 1.45 | 2.3 | 2.9 | 79.918733 | 9.903325 | 2.427236 | -2.293271 | 2.430668 | -2.314633 | 9.092595 | -0.016852 | 3.003431 | 2.011553 | 607.668666 | 14.164926 | 10.469204 | 13.567059 | 9.588954 | 6.149642 | 7.821247 | 4.82393 | 6.962527 | 3.39767 | 4.533549 | 2.543685 | 3.779507 | -0.62 | 54,863.667389 | 14.322848 | 5.638183 | 2.723307 | 134.721883 | 4.736863 | 18.255691 | 0 | 0 | 0 | 0 | 0 | 9.665781 | 5.098682 | 0 | 45.198191 | 18.553556 | 20.435892 | 13.151638 | 4.736863 | 39.131824 | 0 | 14.764463 | 0 | 23.393803 | 6.606882 | 46.462459 | 0 | 0 | 0 | 0 | 0 | 39.131824 | 26.198519 | 16.88267 | 0 | 11.984273 | 30.853741 | 10.045267 | 0 | 0 | 39.94 | 5.601051 | 0 | 0 | 4.827174 | 23.196905 | 11.984273 | 6.32732 | 17.07549 | 12.132734 | 26.012604 | 27.938743 | 7.829809 | 15.955194 | 4.264664 | 5.387938 | 0.421119 | 0 | 5.495895 | 4.00242 | 1.198517 | 0 | 0.384615 | 20 | 0 | 4 | 0 | 1 | 1 | 1 | 1 | 2 | 4 | 0 | 7 | 3 | 0 | 1 | 1 | 3 | 3.6642 | 81.446 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 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 | C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br |
3,443 | 10.342176 | 10.342176 | 0.128611 | -0.875185 | 0.548247 | 139.154 | 130.082 | 139.063329 | 54 | 0 | 0.331126 | -0.477873 | 0.477873 | 0.331126 | 1.8 | 2.5 | 2.9 | 16.365806 | 10.017827 | 2.114666 | -2.092715 | 2.097656 | -2.212116 | 5.869382 | -0.132378 | 1.875714 | 2.705733 | 205.651646 | 7.560478 | 5.44932 | 5.44932 | 4.698377 | 3.061541 | 3.061541 | 2.249937 | 2.249937 | 1.386031 | 1.386031 | 0.863042 | 0.863042 | -1.09 | 178.192787 | 7.022233 | 2.662619 | 1.448107 | 58.839513 | 10.840195 | 0 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 18.22806 | 6.420822 | 11.614945 | 0 | 9.901065 | 5.969305 | 0 | 0 | 5.733667 | 12.462662 | 0 | 23.801165 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 17.117674 | 4.794537 | 0 | 6.420822 | 23.801165 | 0 | 0 | 0 | 63.32 | 5.969305 | 4.794537 | 0 | 6.041841 | 11.993926 | 0 | 0 | 18.22806 | 0 | 0 | 10.840195 | 0 | 0 | 10.342176 | 8.498287 | 5.856204 | -0.875185 | -0.128611 | 5.473796 | 0 | 0 | 0.285714 | 10 | 3 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 1 | 0.2846 | 37.4512 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | C1C(C=CC=C1C(=O)O)N |
3,444 | 10.576064 | 10.576064 | 0.079282 | -0.706157 | 0.673727 | 171.24 | 154.104 | 171.125929 | 70 | 0 | 0.303456 | -0.481215 | 0.481215 | 0.303456 | 1.333333 | 1.916667 | 2.333333 | 16.365345 | 9.717818 | 2.32148 | -2.341698 | 2.375879 | -2.344426 | 5.673152 | -0.139741 | 2.048449 | 2.53263 | 161.911471 | 9.027098 | 7.38256 | 7.38256 | 5.684269 | 4.603746 | 4.603746 | 3.8353 | 3.8353 | 2.873452 | 2.873452 | 2.075645 | 2.075645 | -0.57 | 491.627767 | 9.517489 | 3.895613 | 2.20583 | 72.948603 | 10.840195 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 19.262465 | 24.80139 | 0 | 6.420822 | 9.901065 | 5.969305 | 0 | 0 | 11.148658 | 38.52493 | 6.544756 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 17.620589 | 4.794537 | 5.41499 | 38.52493 | 0 | 0 | 0 | 0 | 63.32 | 5.969305 | 4.794537 | 0 | 11.835812 | 6.544756 | 25.683286 | 6.420822 | 0 | 0 | 0 | 10.840195 | 0 | 0 | 10.576064 | 8.70649 | 5.543912 | -0.706157 | 0 | 5.769275 | 0.527083 | 0 | 0.888889 | 12 | 3 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 3 | 3 | 1 | 0 | 1 | 1 | 1.3703 | 46.8252 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCC(CC1)(CC(=O)O)CN |
3,445 | 11.69327 | 11.69327 | 0.079329 | -0.397082 | 0.23447 | 321.377 | 298.193 | 321.168856 | 126 | 0 | 0.337612 | -0.462391 | 0.462391 | 0.337612 | 1.086957 | 1.782609 | 2.391304 | 16.538277 | 10.167146 | 2.080294 | -2.054403 | 2.141224 | -2.224536 | 5.891406 | -0.134039 | 2.51095 | 2.286804 | 536.761259 | 17.07914 | 13.286949 | 13.286949 | 11.024076 | 7.558508 | 7.558508 | 4.836165 | 4.836165 | 2.930529 | 2.930529 | 1.822039 | 1.822039 | -2.57 | 102,014.886796 | 18.478948 | 10.205417 | 7.845416 | 135.206063 | 20.941061 | 5.749512 | 5.959555 | 0 | 0 | 11.938611 | 9.786942 | 4.794537 | 0 | 0 | 6.420822 | 44.030849 | 12.965578 | 12.170333 | 19.0628 | 17.898165 | 0 | 0 | 16.45974 | 32.607024 | 13.151638 | 29.82892 | 0 | 5.749512 | 16.204198 | 0 | 5.749512 | 0 | 31.049804 | 9.5314 | 0 | 42.965012 | 29.257873 | 0 | 0 | 0 | 117 | 5.969305 | 9.589074 | 0 | 11.92886 | 37.306245 | 12.841643 | 0 | 31.189205 | 0 | 4.992405 | 20.941061 | 10.072664 | 0 | 27.049234 | 0 | 10.846757 | -0.221199 | 6.275253 | 2.688771 | 2.621853 | 0 | 0.4375 | 23 | 4 | 7 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 2 | 7 | 9 | 0 | 0 | 0 | 1 | 1.6025 | 87.1783 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 0 | 2 | 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 | 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 | 3 | 0 | CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N |
3,446 | 10.886759 | 10.886759 | 0.072685 | -0.072685 | 0.51582 | 140.142 | 132.078 | 140.058577 | 54 | 0 | 0.282921 | -0.381842 | 0.381842 | 0.282921 | 1.5 | 2.4 | 3.2 | 16.467286 | 10.122967 | 2.147026 | -2.070528 | 2.061168 | -2.250224 | 5.156335 | 0.362285 | 2.340585 | 2.546614 | 286.183077 | 6.974691 | 5.437817 | 5.437817 | 4.87701 | 3.276586 | 3.276586 | 2.361755 | 2.361755 | 1.714939 | 1.714939 | 1.168813 | 1.168813 | -1.03 | 367.471828 | 5.732166 | 1.983952 | 0.690314 | 57.197116 | 9.839884 | 0 | 5.760247 | 0 | 5.559267 | 0 | 4.794537 | 0 | 5.156663 | 0 | 0 | 12.965578 | 0 | 12.108208 | 4.523095 | 0 | 0 | 10.473452 | 0 | 12.965578 | 6.544756 | 21.677503 | 0 | 0 | 10.876055 | 0 | 0 | 0 | 11.70142 | 12.965578 | 0 | 11.323699 | 9.317632 | 0 | 0 | 0 | 58.03 | 0 | 4.794537 | 0 | 5.559267 | 6.544756 | 24.289277 | 0 | 0 | 0 | 10.473452 | 4.523095 | 4.886713 | 0 | 10.886759 | 5.410139 | 0.731713 | 0.760417 | 0 | 0.778935 | 1.545324 | 0 | 0.5 | 10 | 2 | 4 | 0 | 1 | 1 | 0 | 1 | 1 | 3 | 2 | 4 | 0 | 0 | 0 | 0 | 2 | -0.3864 | 34.7394 | 0 | 0 | 0 | 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 | 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 | C1CNCC2=C1C(=O)NO2 |
3,447 | 9.972866 | 9.972866 | 0.00838 | -0.411699 | 0.800524 | 287.359 | 266.191 | 287.152144 | 112 | 0 | 0.165676 | -0.492857 | 0.492857 | 0.165676 | 1.428571 | 2.285714 | 3.095238 | 16.527305 | 9.688584 | 2.520265 | -2.353009 | 2.550769 | -2.423748 | 5.604604 | 0.08215 | 2.722138 | 1.954441 | 612.297938 | 14.61252 | 12.503453 | 12.503453 | 10.136996 | 7.568371 | 7.568371 | 6.42788 | 6.42788 | 5.146699 | 5.146699 | 4.077317 | 4.077317 | -1.52 | 95,968.987633 | 13.164376 | 4.48557 | 1.754824 | 124.519828 | 19.480163 | 6.103966 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.218407 | 31.643069 | 18.52903 | 18.628754 | 14.580253 | 0 | 0 | 4.89991 | 0 | 37.009323 | 20.702226 | 35.411677 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 42.916596 | 11.959747 | 0 | 23.968546 | 24.284774 | 0 | 0 | 0 | 41.93 | 6.103966 | 5.106527 | 0 | 11.518957 | 6.420822 | 31.009358 | 11.126903 | 7.109798 | 12.142387 | 24.089969 | 9.473726 | 11.755412 | 0 | 2.352276 | 9.972866 | 2.48344 | 1.684276 | 4.157095 | 5.379761 | 1.955637 | 3.84257 | 0.529412 | 21 | 1 | 4 | 1 | 2 | 3 | 1 | 0 | 1 | 4 | 1 | 4 | 1 | 0 | 0 | 0 | 4 | 1.8503 | 79.8028 | 0 | 1 | 1 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O |
3,448 | 6.476818 | 6.476818 | 0.656759 | 0.656759 | 0.205822 | 510.828 | 450.348 | 510.461822 | 210 | 0 | 0.203294 | -0.48367 | 0.48367 | 0.203294 | 0.444444 | 0.722222 | 1 | 16.542292 | 10.25009 | 2.245657 | -2.36042 | 2.373256 | -2.49779 | 5.507549 | -0.922886 | 2.931359 | 3.069462 | 644.346723 | 27.081293 | 25.405038 | 25.405038 | 17.31451 | 14.881109 | 14.881109 | 10.170587 | 10.170587 | 9.438581 | 9.438581 | 5.340623 | 5.340623 | -1.5 | 52,886,409.666761 | 32.528986 | 16.364609 | 8.810361 | 223.440065 | 27.659681 | 39.454915 | 11.499024 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 74.446369 | 0 | 58.902808 | 27.659681 | 0 | 0 | 0 | 0 | 62.313635 | 98.357723 | 18.199101 | 0 | 17.248535 | 14.210589 | 0 | 17.248535 | 0 | 111.806815 | 0 | 0 | 62.313635 | 18.199101 | 0 | 0 | 0 | 27.69 | 0 | 0 | 0 | 0 | 19.820646 | 109.234705 | 0 | 0 | 18.199101 | 62.313635 | 14.210589 | 22.442547 | 0 | 0 | 0 | 0 | 2.376449 | 6.101878 | 0 | 35.579127 | 0 | 0.8 | 36 | 0 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 6 | 21 | 0 | 0 | 0 | 1 | 5.4525 | 153.1782 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 3 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC |
3,449 | 14.718856 | 14.718856 | 0.054434 | -1.627825 | 0.228481 | 628.762 | 584.41 | 628.303618 | 244 | 0 | 0.330444 | -0.506257 | 0.506257 | 0.330444 | 1 | 1.695652 | 2.347826 | 16.597851 | 9.508067 | 2.80885 | -2.559819 | 2.683327 | -2.717314 | 6.1871 | -0.171392 | 3.117681 | 1.588445 | 1,726.434057 | 33.559749 | 27.998253 | 27.998253 | 21.477141 | 16.150975 | 16.150975 | 14.763043 | 14.763043 | 10.48464 | 10.48464 | 8.171986 | 8.171986 | -3.91 | 8,506,660,451.663059 | 32.047476 | 10.557598 | 4.46815 | 270.046049 | 24.423644 | 28.413038 | 22.768592 | 0 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 35.450289 | 93.225224 | 34.966294 | 11.164502 | 38.807255 | 23.611815 | 0 | 0 | 11.835812 | 109.898209 | 0 | 69.362873 | 0 | 17.248535 | 9.473726 | 0 | 17.248535 | 0 | 50.153053 | 20.746759 | 11.835812 | 102.558076 | 52.672519 | 0 | 6.07602 | 0 | 119.36 | 40.07466 | 24.596666 | 0 | 40.757552 | 41.711984 | 11.993926 | 18.572862 | 6.07602 | 52.846746 | 19.923495 | 14.210589 | 20.594265 | 0 | 40.812944 | 21.418247 | -0.952412 | -2.275389 | 0 | 13.379328 | 15.35635 | 0 | 0.5 | 46 | 2 | 8 | 3 | 3 | 6 | 1 | 0 | 1 | 7 | 2 | 8 | 8 | 1 | 1 | 2 | 7 | 7.2393 | 174.2551 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C |
3,450 | 9.89553 | 9.89553 | 0.046991 | -0.860463 | 0.5164 | 127.143 | 118.071 | 127.063329 | 50 | 0 | 0.302937 | -0.481229 | 0.481229 | 0.302937 | 1.888889 | 2.444444 | 2.777778 | 16.365136 | 10.168567 | 2.000003 | -1.975065 | 1.908657 | -2.176756 | 5.662396 | -0.136657 | 1.825885 | 3.301519 | 136.483512 | 7.276021 | 5.001726 | 5.001726 | 4.163902 | 2.600216 | 2.600216 | 1.705573 | 1.705573 | 0.883283 | 0.883283 | 0.362311 | 0.362311 | -1.01 | 78.513045 | 7.99 | 3.928595 | 4.850926 | 53.858834 | 10.840195 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 6.42335 | 5.920434 | 6.420822 | 6.420822 | 6.041841 | 9.901065 | 5.969305 | 0 | 0 | 5.733667 | 18.883484 | 0 | 0 | 0 | 12.343784 | 5.733667 | 0 | 0 | 0 | 17.117674 | 4.794537 | 12.343784 | 12.841643 | 0 | 0 | 0 | 0 | 63.32 | 12.011146 | 4.794537 | 0 | 6.420822 | 6.420822 | 0 | 0 | 0 | 0 | 5.920434 | 17.263545 | 0 | 0 | 9.89553 | 8.133733 | 5.221806 | 1.374259 | -0.415648 | 5.29032 | 0 | 0 | 0.5 | 9 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 3 | 0 | 0 | 0 | 0 | -0.1883 | 33.6782 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C#CC(CCC(=O)O)N |
3,451 | 10.300549 | 10.300549 | 0.290013 | -0.694758 | 0.34841 | 278.436 | 248.196 | 278.22458 | 114 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.8 | 1.3 | 1.8 | 16.365132 | 10.150794 | 1.933636 | -1.922882 | 2.021789 | -1.923421 | 5.660251 | -0.136643 | 2.42555 | 3.315344 | 300.540083 | 14.891059 | 12.890631 | 12.890631 | 9.770056 | 7.937881 | 7.937881 | 5.02092 | 5.02092 | 3.030108 | 3.030108 | 1.82834 | 1.82834 | -1.31 | 22,676.463752 | 18.69 | 15.746529 | 16.69 | 123.830214 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 56.221501 | 44.945751 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 71.131953 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 71.131953 | 36.456121 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 32.104108 | 25.683286 | 0 | 0 | 43.379858 | 5.106527 | 0 | 0 | 10.300549 | 8.484663 | 0 | -0.694758 | 0 | 23.347907 | 2.228305 | 0 | 0.611111 | 20 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 13 | 0 | 0 | 0 | 0 | 5.6605 | 86.8998 | 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 | 4 | 0 | CCCCCC=CCC=CCC=CCCCCC(=O)O |
3,452 | 11.455588 | 11.455588 | 0.015556 | -0.686707 | 0.485493 | 255.234 | 242.13 | 255.096754 | 98 | 0 | 0.302124 | -0.393581 | 0.393581 | 0.302124 | 1.5 | 2.222222 | 2.888889 | 16.517076 | 10.40266 | 2.106533 | -2.125455 | 2.066172 | -2.230685 | 5.697982 | -0.048801 | 2.738082 | 2.265208 | 588.145787 | 13.120956 | 9.405936 | 9.405936 | 8.651397 | 5.193182 | 5.193182 | 3.62169 | 3.62169 | 2.365374 | 2.365374 | 1.428192 | 1.428192 | -1.97 | 15,234.685476 | 12.485967 | 5.1235 | 2.321842 | 100.854337 | 25.667564 | 18.48196 | 5.516701 | 5.948339 | 0 | 5.559267 | 9.361637 | 4.983979 | 4.983979 | 0 | 0 | 0 | 0 | 19.541084 | 14.949918 | 17.112217 | 0 | 19.519035 | 0 | 12.834783 | 18.947431 | 16.681124 | 0 | 0 | 11.292934 | 5.948339 | 0 | 0 | 49.04982 | 11.46768 | 0 | 0 | 11.121857 | 0 | 11.163878 | 0 | 139.28 | 11.663233 | 4.794537 | 0 | 31.409621 | 5.647177 | 0 | 10.89442 | 0 | 0 | 14.951936 | 20.683585 | 6.705516 | 0 | 21.554369 | 17.716929 | 5.432806 | -0.018411 | 0 | 0.697713 | -0.588921 | 0 | 0.444444 | 18 | 5 | 9 | 0 | 0 | 0 | 0 | 2 | 2 | 8 | 4 | 9 | 5 | 0 | 0 | 0 | 2 | -1.9709 | 61.6057 | 0 | 2 | 2 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 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 | C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N |
3,453 | 13.394919 | 13.394919 | 0.279402 | -0.342152 | 0.415758 | 450.573 | 418.317 | 450.24827 | 174 | 0 | 0.122731 | -0.367459 | 0.367459 | 0.122731 | 0.666667 | 1.181818 | 1.727273 | 19.143522 | 10.01111 | 2.186851 | -2.34539 | 2.262844 | -2.470734 | 5.301852 | 0.045093 | 2.849565 | 1.222913 | 909.952256 | 22.882258 | 19.005469 | 19.005469 | 16.169836 | 11.78403 | 11.78403 | 8.626367 | 8.626367 | 6.285071 | 6.285071 | 4.347672 | 4.347672 | -2.6 | 40,631,782.526397 | 23.554577 | 12.028683 | 7.191656 | 195.153465 | 9.636773 | 17.738408 | 0 | 0 | 0 | 0 | 4.89991 | 8.78083 | 0 | 0 | 54.597304 | 60.342222 | 32.723782 | 6.606882 | 13.517693 | 0 | 0 | 9.799819 | 0 | 18.94561 | 45.87542 | 107.187568 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 55.67524 | 11.157685 | 11.634442 | 29.215142 | 78.862772 | 0 | 0 | 0 | 15.71 | 0 | 8.78083 | 0 | 17.738408 | 6.606882 | 56.816263 | 36.249741 | 24.265468 | 0 | 40.131655 | 4.736863 | 33.027116 | 0 | 4.972431 | 0 | 3.141329 | -0.558805 | 23.348358 | 1.970544 | 6.765693 | 0 | 0.357143 | 33 | 0 | 3 | 0 | 1 | 1 | 3 | 0 | 3 | 3 | 0 | 5 | 10 | 0 | 1 | 1 | 4 | 5.3212 | 128.238 | 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 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F |
3,454 | 6.402434 | 6.402434 | 0.001551 | 0.001551 | 0.462049 | 414.593 | 380.321 | 414.267114 | 162 | 0 | 0.107596 | -0.367459 | 0.367459 | 0.107596 | 0.612903 | 1.096774 | 1.645161 | 16.486945 | 10.014658 | 2.18112 | -2.345363 | 2.252397 | -2.470728 | 5.294173 | 0.045144 | 2.845004 | 1.190129 | 821.788787 | 21.141771 | 18.404241 | 18.404241 | 15.382143 | 11.584698 | 11.584698 | 8.344631 | 8.344631 | 6.144206 | 6.144206 | 4.328189 | 4.328189 | -2.46 | 20,221,835.499695 | 21.759979 | 11.80316 | 6.76265 | 186.822394 | 9.636773 | 6.103966 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 90.995506 | 36.076754 | 32.723782 | 6.606882 | 4.736863 | 0 | 0 | 9.799819 | 0 | 18.94561 | 45.87542 | 107.685861 | 0 | 0 | 0 | 0 | 0 | 0 | 55.67524 | 11.157685 | 0 | 29.215142 | 90.995506 | 0 | 0 | 0 | 15.71 | 0 | 0 | 0 | 6.103966 | 0 | 39.330664 | 36.076754 | 0 | 0 | 100.795325 | 4.736863 | 6.402434 | 0 | 5.150577 | 0 | 3.887539 | 0 | 31.937591 | 2.416443 | 7.53875 | 0 | 0.357143 | 31 | 0 | 3 | 0 | 1 | 1 | 3 | 0 | 3 | 3 | 0 | 3 | 10 | 0 | 1 | 1 | 4 | 5.043 | 128.322 | 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 | 1 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4 |
3,455 | 12.342713 | 12.342713 | 0.016789 | -0.419236 | 0.885606 | 330.428 | 304.22 | 330.194343 | 130 | 0 | 0.32996 | -0.360881 | 0.360881 | 0.32996 | 1.125 | 1.75 | 2.291667 | 16.485393 | 9.96301 | 2.17845 | -2.182244 | 2.192009 | -2.363526 | 5.336 | 0.082096 | 2.445391 | 2.63097 | 811.231149 | 17.853007 | 15.10268 | 15.10268 | 11.328606 | 8.33868 | 8.33868 | 6.497014 | 6.497014 | 4.001867 | 4.001867 | 3.100542 | 3.100542 | -2.14 | 153,978.912548 | 18.202302 | 7.619697 | 4.031477 | 141.858833 | 4.736863 | 6.730817 | 0 | 0 | 5.559267 | 5.689743 | 14.345615 | 4.794537 | 0 | 0 | 43.173479 | 32.252569 | 24.285083 | 0 | 4.736863 | 0 | 0 | 9.551078 | 0 | 53.68823 | 6.606882 | 66.98492 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 16.15796 | 17.888501 | 13.847474 | 54.636852 | 27.788176 | 0 | 0 | 0 | 64.09 | 5.689743 | 9.589074 | 0 | 18.20799 | 18.591155 | 11.257379 | 15.694003 | 0 | 34.618686 | 23.18308 | 4.736863 | 6.981321 | 0 | 27.054154 | 0 | 4.077726 | 0.016789 | 6.291185 | 0.530027 | 10.548796 | 0 | 0.473684 | 24 | 1 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 1 | 5 | 6 | 0 | 0 | 0 | 2 | 2.86164 | 95.7597 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC(=CC(=C2)C)C |
3,456 | 13.243262 | 13.243262 | 0.006395 | -0.85345 | 0.450351 | 482.573 | 448.301 | 482.230453 | 188 | 0 | 0.338528 | -0.472189 | 0.472189 | 0.338528 | 1.085714 | 1.828571 | 2.485714 | 16.673436 | 9.3548 | 2.880066 | -2.681846 | 2.793671 | -2.723177 | 5.954949 | -0.251293 | 3.350508 | 1.552631 | 1,150.02158 | 25.181434 | 21.252561 | 21.252561 | 16.33686 | 12.650998 | 12.650998 | 12.570231 | 12.570231 | 10.841918 | 10.841918 | 9.200602 | 9.200602 | -2.41 | 73,298,782.20345 | 23.016483 | 6.666387 | 2.480813 | 205.090786 | 18.62774 | 17.808984 | 11.887211 | 0 | 0 | 11.938611 | 9.589074 | 4.794537 | 0 | 0 | 40.694706 | 48.655655 | 28.73216 | 12.526326 | 33.011351 | 17.721856 | 0 | 0 | 33.495774 | 84.717838 | 0 | 36.308185 | 0 | 0 | 0 | 0 | 0 | 0 | 35.530839 | 28.5942 | 33.495774 | 72.472306 | 35.161884 | 0 | 0 | 0 | 95.34 | 40.157921 | 14.383612 | 0 | 34.972658 | 6.420822 | 18.405095 | 6.923737 | 18.602346 | 19.913841 | 26.847232 | 18.62774 | 23.954465 | 0 | 38.62283 | 0 | -2.146957 | -0.603355 | 1.841067 | 7.456665 | 11.958617 | 0 | 0.678571 | 35 | 0 | 7 | 3 | 2 | 5 | 0 | 1 | 1 | 7 | 0 | 7 | 2 | 2 | 2 | 4 | 6 | 4.5607 | 123.779 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C |
3,457 | 11.856557 | 11.856557 | 0.113508 | -0.113508 | 0.215916 | 400.647 | 356.295 | 400.334131 | 164 | 0 | 0.30591 | -0.461425 | 0.461425 | 0.30591 | 0.551724 | 0.931034 | 1.37931 | 16.532116 | 10.05638 | 2.005565 | -2.035382 | 2.122726 | -2.036196 | 5.691457 | -0.14181 | 2.606802 | 3.989072 | 618.923238 | 22.070703 | 20.067209 | 20.067209 | 13.701285 | 11.095754 | 11.095754 | 8.552093 | 8.552093 | 4.731373 | 4.731373 | 2.814915 | 2.814915 | -1.83 | 1,001,324.952165 | 27.17 | 17.064617 | 19.265635 | 180.054798 | 4.736863 | 6.606882 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 52.169603 | 99.487932 | 6.420822 | 0 | 9.5314 | 5.969305 | 0 | 0 | 0 | 99.832733 | 6.606882 | 58.245623 | 0 | 0 | 0 | 0 | 0 | 0 | 12.576187 | 9.5314 | 0 | 99.832733 | 58.245623 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 5.969305 | 13.027704 | 44.945751 | 27.865523 | 0 | 6.07602 | 72.770241 | 4.736863 | 5.314601 | 0 | 11.856557 | 0 | 6.817976 | -0.113508 | 0 | 18.760432 | 15.363943 | 0 | 0.592593 | 29 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 14 | 0 | 0 | 0 | 0 | 8.4217 | 128.028 | 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 | 9 | 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 | CC(=CCCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C)C |
3,458 | 13.325348 | 13.325348 | 0.080112 | -1.002013 | 0.345972 | 560.644 | 520.324 | 560.273381 | 220 | 0 | 0.404704 | -0.492234 | 0.492234 | 0.404704 | 1.1 | 1.775 | 2.35 | 16.577932 | 9.852318 | 2.335696 | -2.29484 | 2.291395 | -2.369562 | 6.226466 | -0.120473 | 2.896145 | 2.600672 | 1,148.146901 | 30.145535 | 24.055617 | 24.055617 | 18.835044 | 12.963178 | 12.963178 | 10.089243 | 10.089243 | 6.947392 | 6.947392 | 4.782061 | 4.782061 | -3.54 | 247,236,888.412171 | 32.670711 | 14.733685 | 8.231772 | 234.282209 | 35.104435 | 6.103966 | 11.863131 | 11.56649 | 5.90718 | 6.09324 | 14.383612 | 4.794537 | 0 | 0 | 38.151555 | 38.180128 | 37.35973 | 25.01477 | 43.232128 | 23.56691 | 0 | 5.316789 | 17.56948 | 64.952458 | 21.329393 | 58.555618 | 0 | 0 | 11.050456 | 4.794537 | 0 | 0 | 74.418695 | 33.331063 | 11.835812 | 40.536592 | 58.555618 | 0 | 0 | 0 | 163.48 | 53.900681 | 24.284676 | 0 | 34.941141 | 11.993926 | 6.07602 | 34.32915 | 32.075535 | 6.923737 | 5.316789 | 24.681119 | 21.732328 | 0 | 50.61022 | 13.672375 | 6.123157 | -2.387289 | 0 | 3.614093 | 6.92142 | 4.213696 | 0.517241 | 40 | 4 | 11 | 1 | 1 | 2 | 0 | 0 | 0 | 9 | 3 | 11 | 4 | 0 | 0 | 0 | 2 | 2.4084 | 146.5479 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 3 | 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 | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC |
3,459 | 13.700872 | 13.700872 | 0.114056 | -3.713275 | 0.612087 | 263.2 | 252.112 | 263.071762 | 100 | 0 | 0.351314 | -0.393564 | 0.393564 | 0.351314 | 1.611111 | 2.277778 | 2.777778 | 19.285892 | 10.11326 | 2.589833 | -2.203523 | 2.413683 | -2.413506 | 5.233434 | -0.140488 | 2.518362 | 2.419122 | 506.83127 | 13.499636 | 9.032488 | 9.032488 | 8.374246 | 5.044753 | 5.044753 | 3.871088 | 3.871088 | 2.663558 | 2.663558 | 1.722862 | 1.722862 | -1.58 | 10,211.95767 | 12.866061 | 4.264617 | 1.854653 | 99.434046 | 20.683585 | 11.921829 | 6.103966 | 6.227901 | 0 | 11.612273 | 4.5671 | 4.794537 | 13.764809 | 0 | 0 | 6.066367 | 6.196844 | 6.606882 | 23.730748 | 5.817863 | 0 | 9.551078 | 0 | 24.358363 | 12.340549 | 22.747491 | 0 | 0 | 11.423411 | 14.598693 | 0 | 0 | 44.501477 | 4.736863 | 0 | 6.227901 | 17.057748 | 0 | 0 | 0 | 110.6 | 36.654988 | 18.681895 | 0 | 5.817863 | 4.5671 | 12.263211 | 0 | 0 | 0 | 4.983979 | 15.577058 | 32.701818 | 0 | 14.718198 | 18.103878 | 4.209689 | -3.827331 | 1.152275 | -4.6879 | -0.787293 | 0 | 0.555556 | 18 | 4 | 7 | 0 | 1 | 1 | 0 | 1 | 1 | 7 | 3 | 9 | 2 | 0 | 1 | 1 | 2 | -1.2886 | 54.859 | 0 | 2 | 2 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F |
3,460 | 12.294553 | 12.294553 | 0.103691 | -0.667663 | 0.226382 | 394.552 | 356.248 | 394.271924 | 160 | 0 | 0.329639 | -0.465859 | 0.465859 | 0.329639 | 1.321429 | 2.035714 | 2.678571 | 16.522566 | 9.800991 | 2.39319 | -2.288085 | 2.352971 | -2.27947 | 5.84279 | -0.134427 | 2.925879 | 2.571428 | 549.195937 | 21.15649 | 17.894828 | 17.894828 | 13.223581 | 10.542002 | 10.542002 | 8.553486 | 8.553486 | 5.8148 | 5.8148 | 3.740562 | 3.740562 | -1.46 | 976,275.131259 | 24.577679 | 12.176856 | 7.880513 | 169.407997 | 14.949918 | 5.783245 | 0 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 58.261737 | 31.098277 | 24.332654 | 19.31773 | 24.538992 | 11.75255 | 0 | 0 | 17.250803 | 84.345717 | 7.109798 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 41.283335 | 14.325937 | 17.250803 | 72.137785 | 24.30408 | 0 | 0 | 0 | 83.83 | 12.207933 | 19.802129 | 0 | 35.424174 | 6.420822 | 38.52493 | 13.185818 | 12.15204 | 19.923495 | 11.6606 | 0 | 4.543324 | 0 | 23.316331 | 20.841566 | -0.22069 | -0.677569 | 0 | 12.036033 | 6.23123 | 1.346441 | 0.73913 | 28 | 2 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 5 | 2 | 5 | 12 | 1 | 0 | 1 | 1 | 3.9756 | 110.6876 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 2 | 0 | CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O |
3,461 | 10.943173 | 10.943173 | 0.556551 | -0.755337 | 0.784956 | 250.338 | 228.162 | 250.156895 | 100 | 0 | 0.308564 | -0.493312 | 0.493312 | 0.308564 | 1.333333 | 2 | 2.611111 | 16.477326 | 9.881755 | 2.256622 | -2.185496 | 2.234718 | -2.236545 | 5.729529 | -0.146895 | 2.283635 | 2.428744 | 421.746933 | 13.759149 | 11.617081 | 11.617081 | 8.326204 | 6.262117 | 6.262117 | 5.410002 | 5.410002 | 3.126284 | 3.126284 | 1.66598 | 1.66598 | -1.51 | 6,869.17287 | 14.550643 | 5.894163 | 4.058379 | 108.785183 | 9.84339 | 5.749512 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.132734 | 57.729862 | 0 | 12.021872 | 14.637928 | 5.969305 | 0 | 0 | 5.41499 | 40.536592 | 6.606882 | 29.326004 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 17.682715 | 4.794537 | 19.262465 | 37.816021 | 18.199101 | 0 | 0 | 0 | 46.53 | 11.384296 | 4.794537 | 0 | 0 | 13.027704 | 17.733785 | 5.563451 | 13.847474 | 25.980209 | 6.066367 | 9.84339 | 5.69982 | 0 | 10.943173 | 8.997308 | 1.601785 | 0.136451 | 6.096485 | 1.360991 | 8.080654 | 0 | 0.533333 | 18 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 3 | 6 | 0 | 0 | 0 | 1 | 3.57324 | 72.0618 | 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 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O |
3,462 | 10.59367 | 10.59367 | 0.068787 | -1.146204 | 0.249843 | 235.265 | 222.161 | 235.062677 | 86 | 0 | 0.316716 | -0.481189 | 0.481189 | 0.316716 | 1.333333 | 1.933333 | 2.333333 | 32.16662 | 10.298099 | 2.202736 | -2.073251 | 2.142597 | -2.237863 | 8.001558 | -0.142475 | 2.084644 | 3.918174 | 264.960912 | 11.844935 | 7.919757 | 8.736253 | 6.930428 | 4.047501 | 5.096256 | 2.602119 | 3.912737 | 1.340154 | 2.5291 | 0.745829 | 1.630049 | -1.44 | 1,213.262603 | 13.56 | 6.93244 | 7.617248 | 90.538629 | 21.68039 | 5.249938 | 5.959555 | 0 | 0 | 11.938611 | 14.581479 | 0 | 0 | 11.761885 | 0 | 0 | 5.752854 | 12.965578 | 19.802129 | 29.66005 | 0 | 0 | 16.45974 | 11.67076 | 12.29761 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 11.761885 | 45.658768 | 9.589074 | 0 | 6.420822 | 4.992405 | 0 | 0 | 0 | 139 | 23.60937 | 9.589074 | 0 | 12.504311 | 5.752854 | 11.761885 | 0 | 0 | 0 | 4.992405 | 21.68039 | 0 | 1.001389 | 24.55058 | 16.133209 | 10.115801 | -1.993658 | 0 | -0.41486 | 0.274205 | 0 | 0.571429 | 15 | 6 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 8 | 7 | 0 | 0 | 0 | 0 | -1.0791 | 56.8114 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 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 | 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 | 1 | 0 | C(CSC(CC(=O)O)C(=O)O)N=C(N)N |
3,463 | 11.552219 | 11.552219 | 0.054137 | -1.41085 | 0.133954 | 566.693 | 516.293 | 566.352694 | 230 | 0 | 0.185821 | -0.390606 | 0.390606 | 0.185821 | 1.025641 | 1.641026 | 2.205128 | 16.709471 | 9.641138 | 2.602419 | -2.567885 | 2.42808 | -2.761492 | 5.12901 | -0.335417 | 2.845348 | 1.726687 | 836.675025 | 29.714814 | 23.727606 | 23.727606 | 17.835894 | 13.480137 | 13.480137 | 12.495643 | 12.495643 | 9.494751 | 9.494751 | 5.963706 | 5.963706 | -0.56 | 119,760,319.189219 | 32.948281 | 11.609299 | 5.878407 | 229.269486 | 72.104407 | 35.617967 | 6.290027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.08718 | 17.498672 | 49.713311 | 49.586616 | 0 | 0 | 5.316789 | 23.118908 | 124.420933 | 26.868318 | 0 | 0 | 0 | 22.517791 | 0 | 0 | 0 | 140.888907 | 18.947452 | 5.917906 | 41.039508 | 0 | 0 | 0 | 0 | 248.39 | 89.299331 | 30.639164 | 0 | 26.241468 | 0 | 0 | 6.923737 | 34.742621 | 0 | 5.316789 | 36.148454 | 23.484025 | 0 | 0 | 66.785753 | 14.122991 | -0.690078 | -1.710595 | -9.150259 | 7.712474 | 1.612355 | 1 | 39 | 13 | 14 | 1 | 2 | 3 | 0 | 0 | 0 | 14 | 10 | 14 | 8 | 1 | 2 | 3 | 3 | -4.1526 | 139.1567 | 0 | 6 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(C1C(C(C(C(O1)COCC2C(C(C(CC2(C)N)N)(C)OC3C(C(C(CO3)(C)O)(C)NC)O)O)N)O)O)O |
3,464 | 11.278545 | 11.278545 | 0.078866 | -0.406913 | 0.631706 | 270.24 | 260.16 | 270.052823 | 100 | 0 | 0.185585 | -0.507966 | 0.507966 | 0.185585 | 0.95 | 1.65 | 2.35 | 16.338912 | 10.008448 | 2.196393 | -2.119054 | 2.430809 | -1.988212 | 5.82772 | 0.442319 | 2.394221 | 2.288868 | 801.654122 | 14.275656 | 10.199589 | 10.199589 | 9.558551 | 5.829514 | 5.829514 | 4.360393 | 4.360393 | 3.028847 | 3.028847 | 2.065781 | 2.065781 | -2.95 | 39,600.415362 | 12.102762 | 4.307802 | 1.852184 | 112.873657 | 19.736733 | 34.835397 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 17.696186 | 12.132734 | 5.563451 | 19.736733 | 0 | 0 | 0 | 0 | 0 | 0 | 52.884693 | 0 | 39.699137 | 5.42879 | 0 | 17.248535 | 0 | 15.319582 | 0 | 0 | 0 | 51.873054 | 0 | 22.450602 | 0 | 90.9 | 5.42879 | 20.114119 | 0 | 28.572234 | 11.126903 | 6.066367 | 24.462264 | 12.132734 | 0 | 0 | 4.417151 | 5.287427 | 0 | 11.278545 | 29.306382 | 0.633062 | -0.316057 | 8.349403 | 1.294571 | 0 | 0 | 0 | 20 | 3 | 5 | 1 | 1 | 2 | 1 | 0 | 1 | 5 | 3 | 5 | 1 | 0 | 0 | 0 | 3 | 2.5284 | 72.0304 | 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 | 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 | 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(=CC=C1C2=COC3=CC(=O)C=C(C3=C2O)O)O |
3,465 | 11.129478 | 11.129478 | 0.061971 | -1.286897 | 0.181598 | 477.603 | 434.259 | 477.316249 | 194 | 0 | 0.185232 | -0.387562 | 0.387562 | 0.185232 | 0.969697 | 1.575758 | 2.151515 | 16.713202 | 9.837053 | 2.504827 | -2.48158 | 2.313476 | -2.683726 | 5.015799 | -0.30689 | 2.756468 | 1.684741 | 631.810946 | 24.499271 | 19.963315 | 19.963315 | 15.494438 | 11.775184 | 11.775184 | 9.910387 | 9.910387 | 7.241262 | 7.241262 | 5.035047 | 5.035047 | -0.48 | 12,965,995.530691 | 27.113238 | 11.061233 | 5.850382 | 194.976878 | 62.101614 | 30.016916 | 12.580053 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 47.205283 | 18.125522 | 24.79453 | 34.267034 | 0 | 0 | 10.633577 | 17.201002 | 112.02008 | 20.702226 | 0 | 0 | 0 | 27.83458 | 0 | 0 | 0 | 114.931948 | 18.947452 | 0 | 33.109939 | 0 | 0 | 0 | 0 | 199.73 | 60.722492 | 15.319582 | 0 | 24.79453 | 12.841643 | 6.420822 | 0 | 13.971409 | 13.971409 | 10.633577 | 36.148454 | 23.720992 | 0 | 0 | 38.340014 | 17.507356 | 0 | -2.111819 | -4.221865 | 3.522557 | 3.492765 | 1 | 33 | 11 | 12 | 1 | 2 | 3 | 0 | 0 | 0 | 12 | 8 | 12 | 7 | 1 | 2 | 3 | 3 | -3.3275 | 119.931 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 0 | 2 | 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 | CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC |
3,466 | 2.21268 | 2.21268 | 1.202788 | 1.202788 | 0.733208 | 372.536 | 342.296 | 372.243424 | 144 | 0 | 0.198959 | -0.377661 | 0.377661 | 0.198959 | 0.607143 | 1 | 1.321429 | 15.060309 | 9.902444 | 2.132844 | -2.176335 | 2.313259 | -2.101943 | 6.035171 | -0.462275 | 2.691668 | 2.119468 | 878.357478 | 20.258784 | 17.769844 | 17.769844 | 13.363081 | 9.568204 | 9.568204 | 7.698904 | 7.698904 | 5.017133 | 5.017133 | 3.278718 | 3.278718 | -3.07 | 1,891,833.524612 | 19.68498 | 8.301986 | 4.25142 | 168.783066 | 9.799819 | 14.095344 | 5.711685 | 0 | 0 | 0 | 0 | 4.575526 | 0 | 0 | 24.265468 | 58.690621 | 51.717501 | 0 | 4.575526 | 22.659562 | 0 | 0 | 0 | 0 | 52.085851 | 89.535024 | 0 | 0 | 9.799819 | 11.374773 | 0 | 0 | 52.573243 | 0 | 0 | 11.126903 | 78.408122 | 0 | 5.573105 | 0 | 9.49 | 0 | 0 | 0 | 0 | 0 | 0 | 39.35957 | 0 | 0 | 129.496394 | 0 | 2.126198 | 0 | 4.252396 | 0 | 8.528121 | 0 | 17.563866 | 8.781933 | 0 | 12.414152 | 0.24 | 28 | 0 | 3 | 1 | 0 | 1 | 2 | 0 | 2 | 2 | 0 | 3 | 4 | 0 | 0 | 0 | 3 | 4.4596 | 122.9554 | 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 | 5 | 0 | 0 | 2 | 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 | CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C |
3,467 | 10.30287 | 10.30287 | 0.18037 | -1.26537 | 0.522491 | 154.121 | 148.073 | 154.026609 | 58 | 0 | 0.33911 | -0.507935 | 0.507935 | 0.33911 | 1.272727 | 1.909091 | 2.363636 | 16.367948 | 10.171692 | 2.083204 | -1.976354 | 2.208432 | -1.950804 | 5.906618 | 0.069299 | 1.936151 | 3.232209 | 292.49209 | 8.430721 | 5.48194 | 5.48194 | 5.109061 | 2.862978 | 2.862978 | 2.006605 | 2.006605 | 1.210545 | 1.210545 | 0.695328 | 0.695328 | -1.71 | 267.18881 | 7.397643 | 2.494363 | 1.402946 | 62.340569 | 15.319582 | 17.062475 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 18.199101 | 0 | 0 | 20.114119 | 5.969305 | 0 | 0 | 0 | 0 | 0 | 23.762553 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 21.288887 | 0 | 0 | 10.357989 | 18.199101 | 0 | 0 | 0 | 77.76 | 5.969305 | 4.794537 | 0 | 17.062475 | 0 | 12.132734 | 6.066367 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 10.30287 | 26.144352 | -0.300926 | -1.797315 | 3.317685 | 0 | 0 | 0 | 0 | 11 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 1 | 0.796 | 36.7309 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1O)C(=O)O)O |
3,468 | 4.106478 | 4.106478 | 0.681852 | 0.681852 | 0.525112 | 204.357 | 180.165 | 204.187801 | 84 | 0 | -0.017096 | -0.099849 | 0.099849 | 0.017096 | 1.2 | 1.866667 | 2.533333 | 14.143949 | 9.888129 | 2.088694 | -2.16774 | 2.247154 | -2.015496 | 5.092552 | 0.561831 | 2.164765 | 2.698054 | 278.413436 | 11.259149 | 10.474691 | 10.474691 | 7.092224 | 6.059679 | 6.059679 | 4.957282 | 4.957282 | 3.366365 | 3.366365 | 2.061144 | 2.061144 | -0.78 | 1,939.629222 | 12.290323 | 5.946715 | 4.505162 | 94.7738 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35.450289 | 58.793226 | 0 | 0 | 0 | 0 | 0 | 0 | 5.917906 | 52.87532 | 0 | 35.450289 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.917906 | 52.87532 | 35.450289 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.917906 | 0 | 43.250317 | 5.573105 | 0 | 39.502187 | 0 | 0 | 0 | 0 | 0 | 4.426457 | 0.681852 | 0 | 10.942902 | 10.782123 | 0 | 0.6 | 15 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 5.0354 | 68.903 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=CCCC(=CCC(CC1)C(=C)C)C |
3,469 | 12.993892 | 12.993892 | 0.036527 | -0.939899 | 0.420418 | 414.586 | 376.282 | 414.27701 | 166 | 0 | 0.306296 | -0.450438 | 0.450438 | 0.306296 | 1.066667 | 1.866667 | 2.6 | 16.559967 | 9.499977 | 2.663124 | -2.55296 | 2.655898 | -2.572221 | 5.91174 | -0.187411 | 3.009034 | 1.55955 | 752.132556 | 21.518297 | 19.005026 | 19.005026 | 14.320335 | 12.283188 | 12.283188 | 10.612807 | 10.612807 | 9.260895 | 9.260895 | 7.761485 | 7.761485 | -1.45 | 6,086,433.415638 | 21.769607 | 8.238956 | 3.385533 | 180.747988 | 4.736863 | 0 | 17.167541 | 0 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 32.262222 | 88.037954 | 18.256634 | 0 | 19.120475 | 17.535795 | 0 | 0 | 29.086615 | 103.422122 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 23.136846 | 19.120475 | 29.086615 | 97.821071 | 11.649125 | 0 | 0 | 0 | 60.44 | 5.601051 | 14.383612 | 0 | 17.167541 | 48.717334 | 57.787395 | 5.573105 | 6.923737 | 6.07602 | 13.847474 | 4.736863 | 6.135382 | 0 | 37.587912 | 0 | 0.185879 | 2.332918 | 0 | 12.770505 | 5.987403 | 0 | 0.807692 | 30 | 0 | 4 | 4 | 0 | 4 | 0 | 0 | 0 | 4 | 0 | 4 | 6 | 3 | 0 | 3 | 4 | 5.5795 | 115.739 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 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 | 1 | 0 | CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C(=O)C |
3,470 | 10.52787 | 10.52787 | 0.076667 | -0.381559 | 0.565737 | 145.545 | 141.513 | 144.993056 | 48 | 0 | 0.203454 | -0.494482 | 0.494482 | 0.203454 | 1.666667 | 2.333333 | 2.777778 | 35.495691 | 10.461095 | 1.930441 | -1.880819 | 2.017703 | -1.976682 | 6.298757 | 0.452652 | 1.796568 | 3.34264 | 267.905659 | 6.853371 | 4.388127 | 5.144056 | 4.198377 | 2.271414 | 2.649378 | 1.530442 | 1.937642 | 0.849977 | 1.145347 | 0.443218 | 0.552326 | -0.96 | 104.200919 | 6.164378 | 2.107213 | 1.233618 | 55.910073 | 10.090506 | 5.022633 | 5.879988 | 5.42879 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 11.60094 | 0 | 12.263211 | 0 | 5.106527 | 11.60094 | 0 | 4.983979 | 0 | 0 | 0 | 27.509172 | 0 | 5.879988 | 5.42879 | 0 | 5.879988 | 11.60094 | 10.090506 | 0 | 0 | 0 | 17.057748 | 5.022633 | 0 | 0 | 53.09 | 0 | 4.794537 | 0 | 16.331412 | 0 | 6.066367 | 6.196844 | 0 | 0 | 4.983979 | 16.707467 | 0 | 5.325787 | 12.891852 | 8.699969 | -0.381559 | -0.176481 | 1.016204 | 1.23534 | 0 | 0 | 0 | 9 | 2 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | 0.7339 | 33.7375 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(NC=C(C1=O)Cl)O |
3,471 | 11.840251 | 11.840251 | 0.075037 | -0.515367 | 0.65013 | 294.391 | 268.183 | 294.183109 | 118 | 0 | 0.160249 | -0.504255 | 0.504255 | 0.160249 | 1.333333 | 2.095238 | 2.761905 | 16.474047 | 10.00862 | 2.110889 | -2.0967 | 2.26363 | -2.134546 | 5.786586 | -0.120519 | 2.463027 | 2.353031 | 442.41629 | 15.664926 | 12.970072 | 12.970072 | 10.062081 | 7.6206 | 7.6206 | 5.398606 | 5.398606 | 3.540844 | 3.540844 | 2.25819 | 2.25819 | -1.55 | 39,494.631088 | 17.501414 | 9.397872 | 6.625879 | 126.309301 | 14.949918 | 5.783245 | 11.499024 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 32.252569 | 30.537829 | 12.841643 | 13.213764 | 19.744455 | 5.783245 | 0 | 0 | 0 | 57.973455 | 7.109798 | 23.762553 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 29.210064 | 11.215359 | 0 | 51.012118 | 18.199101 | 0 | 0 | 0 | 66.76 | 6.103966 | 15.007592 | 0 | 17.953578 | 25.011977 | 24.825916 | 7.109798 | 18.199101 | 0 | 6.923737 | 4.736863 | 5.036974 | 0 | 11.840251 | 19.297158 | 0.94303 | 0.587512 | 5.084661 | 4.599195 | 2.114545 | 1.496672 | 0.588235 | 21 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 4 | 10 | 0 | 0 | 0 | 1 | 3.2338 | 82.7526 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O |
3,472 | 12.299581 | 12.299581 | 0.277426 | -1.10374 | 0.575646 | 372.808 | 355.672 | 372.087685 | 134 | 0 | 0.339845 | -0.45919 | 0.45919 | 0.339845 | 1.192308 | 2 | 2.807692 | 35.495692 | 10.118721 | 2.149501 | -2.139897 | 2.283547 | -2.218552 | 6.309117 | 0.009408 | 2.657985 | 1.88344 | 932.311113 | 18.518297 | 13.723818 | 14.479747 | 12.579719 | 7.946027 | 8.323992 | 5.625427 | 6.061862 | 3.738653 | 3.97375 | 2.447787 | 2.614131 | -2.67 | 852,235.144203 | 18.131002 | 8.139227 | 4.107154 | 154.566242 | 20.266706 | 12.710848 | 0 | 0 | 0 | 5.969305 | 4.983979 | 4.794537 | 0 | 0 | 23.733674 | 36.398202 | 22.293087 | 23.37442 | 19.744455 | 39.847943 | 0 | 4.983979 | 0 | 6.103966 | 18.530553 | 65.313865 | 0 | 0 | 5.316789 | 11.374773 | 0 | 11.60094 | 40.484069 | 4.736863 | 0 | 10.357989 | 54.72778 | 5.022633 | 10.902925 | 0 | 91.68 | 18.680154 | 9.901065 | 0 | 6.606882 | 16.273471 | 16.590311 | 0 | 48.661413 | 6.066367 | 10.300767 | 21.44433 | 5.043606 | 6.010394 | 16.592143 | 22.82738 | 2.36661 | -0.595365 | 14.068663 | 0.548578 | -0.750897 | 0 | 0.157895 | 26 | 3 | 6 | 0 | 0 | 0 | 2 | 1 | 3 | 6 | 3 | 7 | 6 | 0 | 0 | 0 | 3 | 3.1418 | 99.8528 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 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 | 0 | 0 | C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl |
3,473 | 12.133213 | 12.133213 | 0.08939 | -3.825262 | 0.886038 | 323.418 | 302.25 | 323.130363 | 120 | 0 | 0.342704 | -0.269763 | 0.342704 | 0.269763 | 1.136364 | 1.727273 | 2.318182 | 32.233272 | 10.012 | 2.364254 | -2.1807 | 2.363081 | -2.47716 | 7.896634 | 0.195033 | 2.987592 | 1.579995 | 645.115175 | 15.742276 | 12.579842 | 13.396339 | 10.43749 | 7.589462 | 9.072625 | 6.215525 | 7.897927 | 4.544292 | 5.891185 | 3.391138 | 4.293093 | -1.6 | 119,001.774295 | 15.301626 | 5.887683 | 3.250242 | 130.456212 | 0 | 0 | 0 | 0 | 10.023291 | 6.031115 | 5.425791 | 22.943342 | 0 | 0 | 24.117007 | 43.733927 | 13.089513 | 4.895483 | 13.212334 | 16.054406 | 0 | 15.156799 | 11.835812 | 31.081686 | 13.089513 | 29.82892 | 0 | 0 | 10.147886 | 4.794537 | 0 | 0 | 32.547337 | 10.023291 | 18.759549 | 24.825916 | 29.160952 | 0 | 0 | 0 | 78.51 | 16.054406 | 13.212334 | 0 | 4.895483 | 11.835812 | 18.652964 | 31.395199 | 12.132734 | 11.93265 | 10.147886 | 0 | 26.331543 | 0 | 12.020928 | 1.827865 | 3.613661 | 1.266677 | 5.69361 | 3.662137 | 3.492173 | -3.825262 | 0.533333 | 22 | 2 | 6 | 1 | 1 | 2 | 1 | 0 | 1 | 4 | 2 | 7 | 3 | 1 | 1 | 2 | 3 | 1.62982 | 82.4362 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 |
3,474 | 12.536174 | 12.536174 | 0.006392 | -3.982604 | 0.541762 | 490.626 | 456.354 | 490.224991 | 186 | 0 | 0.32841 | -0.337268 | 0.337268 | 0.32841 | 1.088235 | 1.735294 | 2.323529 | 32.233273 | 9.873883 | 2.308327 | -2.263486 | 2.233653 | -2.450769 | 7.896656 | -0.12258 | 3.080949 | 1.460647 | 1,057.339175 | 24.880104 | 20.017659 | 20.834156 | 16.101393 | 11.809102 | 13.292265 | 9.165371 | 10.847773 | 6.514155 | 7.861047 | 4.411604 | 5.326841 | -2.88 | 27,869,275.879981 | 25.737649 | 11.030278 | 6.370655 | 200.953858 | 10.633577 | 0 | 0 | 0 | 15.930471 | 12.062229 | 9.694447 | 22.728966 | 0 | 0 | 25.980209 | 74.635863 | 18.159702 | 11.44024 | 22.801409 | 27.9927 | 0 | 20.255582 | 5.917906 | 70.233466 | 13.089513 | 40.975129 | 0 | 0 | 15.355672 | 9.589074 | 0 | 0 | 50.418469 | 21.23865 | 5.917906 | 58.438771 | 40.307161 | 0 | 0 | 0 | 124.68 | 22.08552 | 22.801409 | 0 | 16.844504 | 37.422167 | 36.819843 | 17.032644 | 12.132734 | 13.847474 | 22.279409 | 0 | 27.151999 | 0 | 37.977814 | 5.48713 | 2.411098 | 0.385324 | 4.993255 | 4.798718 | 6.527266 | -3.982604 | 0.541667 | 34 | 3 | 9 | 1 | 1 | 2 | 1 | 0 | 1 | 5 | 3 | 10 | 7 | 1 | 0 | 1 | 3 | 3.074 | 128.5219 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C |
3,475 | 12.948082 | 12.948082 | 0.178333 | -1.277945 | 0.643931 | 326.399 | 312.287 | 326.039499 | 112 | 0 | 0.264082 | -0.392401 | 0.392401 | 0.264082 | 1.380952 | 2.142857 | 2.857143 | 33.114861 | 9.9658 | 2.725633 | -2.576788 | 2.640075 | -2.769378 | 8.778587 | -0.167643 | 2.826694 | 1.89957 | 621.292518 | 14.991199 | 11.222812 | 12.855806 | 9.976833 | 6.628773 | 8.778603 | 5.671555 | 8.355635 | 4.69834 | 8.330669 | 3.546223 | 7.11568 | -0.96 | 91,570.752039 | 13.685689 | 4.06556 | 1.348042 | 128.793387 | 20.012874 | 0 | 4.870957 | 4.870957 | 11.814359 | 0 | 9.589074 | 0 | 0 | 0 | 29.021958 | 16.367003 | 13.468494 | 18.752689 | 19.802129 | 33.402155 | 0 | 9.799819 | 0 | 28.308543 | 13.654554 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 21.587796 | 67.369509 | 9.589074 | 0 | 6.420822 | 23.801165 | 0 | 0 | 0 | 81.08 | 28.494604 | 19.802129 | 0 | 11.814359 | 6.420822 | 5.573105 | 31.387615 | 19.199712 | 6.07602 | 0 | 0 | 0 | 0 | 26.360796 | 19.982386 | 0.892444 | -0.471296 | -0.500486 | 4.866737 | -0.434502 | 4.137255 | 0.538462 | 21 | 2 | 6 | 1 | 4 | 5 | 0 | 0 | 0 | 6 | 2 | 8 | 1 | 0 | 4 | 4 | 5 | -0.3037 | 78.9806 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O |
3,476 | 12.437917 | 12.437917 | 0.008342 | -3.947556 | 0.598162 | 445.545 | 418.329 | 445.178375 | 166 | 0 | 0.32841 | -0.350318 | 0.350318 | 0.32841 | 1.032258 | 1.741935 | 2.387097 | 32.233272 | 9.956633 | 2.207075 | -2.223001 | 2.172095 | -2.445847 | 7.896651 | 0.094838 | 2.745567 | 1.480862 | 1,001.07054 | 22.269374 | 17.426868 | 18.243365 | 14.831337 | 10.324437 | 11.807601 | 7.606765 | 9.289168 | 5.113916 | 6.460808 | 3.398788 | 4.314025 | -3.01 | 7,718,338.411371 | 22.67022 | 10.340075 | 6.744801 | 181.669732 | 10.633577 | 5.693928 | 0 | 0 | 15.930471 | 6.031115 | 9.778516 | 22.918408 | 0 | 0 | 31.395199 | 43.882388 | 18.783441 | 16.786255 | 18.006871 | 21.961585 | 0 | 25.323629 | 0 | 56.385991 | 6.544756 | 53.610463 | 0 | 0 | 15.355672 | 4.794537 | 0 | 0 | 42.910646 | 16.444113 | 6.923737 | 53.849953 | 41.554639 | 0 | 0 | 0 | 130.15 | 16.054406 | 18.006871 | 0 | 22.538432 | 12.965578 | 43.361488 | 24.526421 | 19.056471 | 0 | 25.323629 | 0 | 26.947659 | 0 | 32.16274 | 5.483756 | 1.817654 | -0.319559 | 5.527283 | 8.425448 | 2.152576 | -3.947556 | 0.428571 | 31 | 3 | 9 | 1 | 0 | 1 | 1 | 1 | 2 | 6 | 3 | 10 | 7 | 1 | 0 | 1 | 3 | 2.07812 | 114.9744 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3 |
3,477 | 9.234676 | 9.234676 | 0.266806 | -1.46963 | 0.243227 | 192.171 | 180.075 | 192.074621 | 76 | 0 | 0.152635 | -0.394042 | 0.394042 | 0.152635 | 1.230769 | 1.846154 | 2.307692 | 16.460813 | 9.974155 | 2.379416 | -2.314755 | 2.14032 | -2.553631 | 5.865135 | -0.062248 | 2.150606 | 2.857672 | 209.201292 | 10.008072 | 6.699789 | 6.699789 | 6.112591 | 3.74316 | 3.74316 | 2.802087 | 2.802087 | 1.954299 | 1.954299 | 1.15133 | 1.15133 | -0.73 | 791.423182 | 10.3515 | 3.985475 | 1.788507 | 73.928522 | 20.42611 | 24.35374 | 5.83562 | 0 | 0 | 0 | 15.679754 | 0 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 25.633363 | 5.83562 | 0 | 5.480097 | 4.992405 | 24.35374 | 6.606882 | 0 | 0 | 0 | 5.480097 | 0 | 0 | 0 | 62.429604 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 125.54 | 30.960622 | 15.319582 | 0 | 5.83562 | 0 | 0 | 0 | 5.480097 | 0 | 4.992405 | 10.31378 | 0 | 0 | 3.576759 | 44.790278 | 1.586713 | -0.266806 | -0.936991 | -4.273889 | -0.476065 | 0 | 0.833333 | 13 | 6 | 7 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 6 | 7 | 1 | 0 | 0 | 0 | 1 | -3.1791 | 41.2514 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 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 | C(C1C(C(C(C(=N1)NO)O)O)O)O |
3,478 | 11.651696 | 11.651696 | 0.074695 | -2.066343 | 0.273256 | 264.259 | 252.163 | 264.041607 | 96 | 0 | 0.28381 | -0.393566 | 0.393566 | 0.28381 | 1.411765 | 2.058824 | 2.529412 | 32.116954 | 9.905646 | 2.599842 | -2.424895 | 2.336376 | -2.668779 | 7.965141 | -0.260618 | 2.569427 | 2.374794 | 375.026904 | 12.792529 | 8.516286 | 9.410713 | 7.919557 | 4.852519 | 5.299732 | 3.850874 | 4.274481 | 2.788881 | 3.000684 | 1.861092 | 2.111197 | -0.71 | 6,729.328108 | 12.739315 | 4.192421 | 1.749417 | 101.334437 | 30.479761 | 24.415866 | 5.167652 | 0 | 11.632165 | 0 | 4.794537 | 4.992405 | 0 | 12.628789 | 0 | 0 | 0 | 6.606882 | 29.95751 | 23.703621 | 0 | 5.316789 | 4.992405 | 30.140851 | 6.606882 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 12.628789 | 68.248674 | 9.5314 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 131.61 | 42.654913 | 20.114119 | 0 | 5.167652 | 0 | 0 | 0 | 0 | 0 | 22.937982 | 9.84339 | 5.103241 | 3.807848 | 15.342005 | 40.016097 | -2.066343 | -0.806111 | 0 | -6.130269 | -0.627578 | 0 | 0.75 | 17 | 5 | 8 | 0 | 2 | 2 | 0 | 0 | 0 | 7 | 6 | 9 | 1 | 0 | 1 | 1 | 2 | -3.4279 | 57.2739 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | C(C1C(C(C(C2(O1)C(=O)NC(=N2)S)O)O)O)O |
3,479 | 13.146441 | 13.146441 | 0.219264 | -5.213728 | 0.063505 | 736.749 | 700.461 | 736.112525 | 268 | 0 | 0.288384 | -0.393579 | 0.393579 | 0.288384 | 0.468085 | 0.744681 | 0.978723 | 32.241619 | 10.029649 | 2.416679 | -2.299212 | 2.260278 | -2.536756 | 7.91163 | -0.113826 | 3.020161 | 2.275955 | 1,508.449477 | 36.068185 | 23.847316 | 26.296806 | 21.569859 | 13.146096 | 17.635698 | 10.15541 | 15.180716 | 6.771465 | 10.634001 | 4.030742 | 6.888471 | -2.59 | 4,032,959,721.87067 | 40.584233 | 16.206239 | 10.20429 | 267.792535 | 61.698851 | 48.831731 | 10.747746 | 9.837253 | 20.236254 | 0 | 9.1055 | 8.417797 | 16.835594 | 0 | 0 | 48.530937 | 11.374773 | 23.004731 | 85.424165 | 41.448279 | 0 | 0 | 0 | 69.370444 | 23.847341 | 48.530937 | 0 | 0 | 10.633577 | 11.374773 | 0 | 0 | 158.217405 | 30.073507 | 0 | 0 | 58.321903 | 0 | 0 | 0 | 369.24 | 102.866748 | 75.21111 | 0 | 21.16574 | 0 | 48.530937 | 0 | 0 | 0 | 10.633577 | 10.213055 | 92.850702 | 0 | -0.777733 | 96.258944 | -0.438528 | 0 | 7.892538 | -18.148379 | -2.128283 | -14.759261 | 0.5 | 47 | 14 | 20 | 0 | 0 | 0 | 2 | 0 | 2 | 18 | 14 | 23 | 18 | 0 | 0 | 0 | 2 | -5.3572 | 158.4804 | 0 | 10 | 10 | 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 | 2 | 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 | C1=CC(=CC=C1NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O)S(=O)(=O)C2=CC=C(C=C2)NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O |
3,480 | 10.595917 | 10.595917 | 1.016204 | -1.726019 | 0.290517 | 193.155 | 182.067 | 193.058637 | 76 | 0 | 0.249009 | -0.387379 | 0.387379 | 0.249009 | 1.076923 | 1.615385 | 2.076923 | 16.638184 | 9.986094 | 2.447943 | -2.361226 | 2.1866 | -2.603798 | 5.793332 | -0.27464 | 2.069867 | 2.757578 | 209.301158 | 10.171208 | 6.569453 | 6.569453 | 5.947265 | 3.619008 | 3.619008 | 2.821393 | 2.821393 | 1.86862 | 1.86862 | 1.096352 | 1.096352 | -0.73 | 637.519068 | 10.3515 | 3.561129 | 1.788507 | 73.350023 | 30.89664 | 18.311899 | 12.393993 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29.95751 | 5.90718 | 0 | 0 | 5.733667 | 30.705892 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 57.039182 | 9.5314 | 0 | 0 | 0 | 0 | 0 | 0 | 133.24 | 36.613072 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.736863 | 26.159777 | 4.463657 | 0 | 10.595917 | 36.150408 | 4.799693 | -1.016204 | 0 | -8.160139 | 0 | 0 | 0.833333 | 13 | 6 | 7 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 5 | 7 | 1 | 0 | 1 | 1 | 1 | -3.7284 | 38.0946 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 | C1(C(C(OC(C1O)O)C(=O)N)O)O |
3,481 | 10.694945 | 10.694945 | 0.823194 | -1.401111 | 0.348774 | 176.124 | 168.06 | 176.032088 | 68 | 0 | 0.337847 | -0.454482 | 0.454482 | 0.337847 | 1.166667 | 1.833333 | 2.416667 | 16.685203 | 10.106143 | 2.556182 | -2.098986 | 2.30127 | -2.317624 | 5.77669 | -0.167849 | 2.434121 | 2.188456 | 216.08385 | 8.878315 | 5.953137 | 5.953137 | 5.609061 | 3.51196 | 3.51196 | 2.828194 | 2.828194 | 2.054043 | 2.054043 | 1.404348 | 1.404348 | -0.69 | 725.368194 | 7.933482 | 2.396589 | 0.862002 | 67.323613 | 24.793308 | 12.207933 | 18.49796 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 29.587845 | 5.969305 | 0 | 0 | 0 | 30.705892 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 51.99478 | 14.268263 | 0 | 0 | 0 | 0 | 0 | 0 | 96.22 | 36.675198 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.473726 | 15.319582 | 9.246111 | 0 | 10.694945 | 27.154684 | 0 | -0.823194 | 0 | -5.939213 | 0 | 0 | 0.833333 | 12 | 3 | 6 | 0 | 2 | 2 | 0 | 0 | 0 | 6 | 3 | 6 | 0 | 0 | 2 | 2 | 2 | -2.6492 | 32.7734 | 0 | 3 | 3 | 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 | 1 | 0 | 0 | 0 | 1 | 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 | C1(C2C(C(C(=O)O2)O)OC1O)O |
3,482 | 10.329251 | 10.329251 | 0.015602 | -1.156722 | 0.302398 | 162.145 | 152.065 | 162.064057 | 64 | 0 | 0.319983 | -0.480086 | 0.480086 | 0.319983 | 1.545455 | 2.090909 | 2.454545 | 16.467007 | 10.151819 | 2.119744 | -2.028819 | 1.930095 | -2.31545 | 5.769159 | -0.138501 | 1.986602 | 3.535026 | 158.561407 | 8.853371 | 5.779838 | 5.779838 | 5.074586 | 2.989272 | 2.989272 | 2.018386 | 2.018386 | 1.124302 | 1.124302 | 0.465973 | 0.465973 | -1.14 | 208.59321 | 9.86 | 4.641081 | 4.288724 | 62.954323 | 10.840195 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 14.796327 | 5.480097 | 0 | 0 | 0 | 6.420822 | 6.420822 | 0 | 19.902855 | 11.876485 | 0 | 5.480097 | 5.733667 | 18.883484 | 0 | 0 | 0 | 0 | 11.213764 | 0 | 0 | 0 | 28.232106 | 9.589074 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 112.65 | 17.918326 | 9.589074 | 0 | 12.841643 | 0 | 0 | 5.480097 | 0 | 0 | 0 | 16.047448 | 0 | 0 | 20.410185 | 16.246869 | 6.430131 | -1.794037 | -1.048796 | -0.077685 | 0 | 0 | 0.6 | 11 | 5 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 6 | 4 | 0 | 0 | 0 | 0 | -1.3161 | 34.7744 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 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 | C(CC(=O)NO)C(C(=O)O)N |
3,483 | 9.56375 | 9.56375 | 0.512639 | 0.512639 | 0.38171 | 100.117 | 92.053 | 100.052429 | 40 | 0 | 0.119504 | -0.303403 | 0.303403 | 0.119504 | 1 | 1.428571 | 1.714286 | 16.130741 | 10.264635 | 1.79517 | -1.782243 | 1.851915 | -1.759369 | 5.524471 | -0.108403 | 1.690934 | 2.679549 | 51.100494 | 5.535534 | 4.092517 | 4.092517 | 3.414214 | 2.287901 | 2.287901 | 1.264237 | 1.264237 | 0.643951 | 0.643951 | 0.284518 | 0.284518 | -0.66 | 35.50961 | 6.34 | 5.34 | 5.34 | 42.522064 | 9.589074 | 12.572321 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.420822 | 12.841643 | 0 | 9.589074 | 12.572321 | 0 | 0 | 0 | 19.262465 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.572321 | 9.589074 | 0 | 19.262465 | 0 | 0 | 0 | 0 | 34.14 | 0 | 9.589074 | 0 | 0 | 19.262465 | 12.572321 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.1275 | 0 | 0 | 0 | 0 | 3.3725 | 0 | 0 | 0.6 | 7 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0.5545 | 25.979 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | 2 | 0 | C(CC=O)CC=O |
3,484 | 11.623714 | 11.623714 | 0.267355 | -4.639044 | 0.215159 | 355.325 | 338.189 | 355.06855 | 132 | 0 | 0.322471 | -0.480086 | 0.480086 | 0.322471 | 1.130435 | 1.695652 | 2.130435 | 32.239741 | 10.136064 | 2.263998 | -2.166108 | 1.98005 | -2.509646 | 7.853899 | -0.138631 | 2.390571 | 4.742001 | 574.125816 | 18.206742 | 11.759857 | 12.576353 | 10.41941 | 6.144808 | 7.753974 | 4.463629 | 5.960791 | 2.442439 | 3.19701 | 1.356017 | 2.011962 | -2.25 | 38,194.145082 | 20.75 | 9.016618 | 10.158122 | 130.326537 | 26.580299 | 24.381292 | 0 | 11.814359 | 10.118127 | 11.938611 | 23.730899 | 0 | 8.417797 | 0 | 0 | 6.420822 | 6.420822 | 0 | 42.36175 | 33.871097 | 0 | 10.633577 | 5.733667 | 24.925325 | 12.29761 | 0 | 0 | 0 | 16.367245 | 0 | 0 | 0 | 71.317863 | 29.296276 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 213.19 | 64.67321 | 27.595946 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 10.633577 | 0 | 20.499472 | 30.407782 | 0 | 44.02626 | 20.773204 | 5.178172 | -5.939105 | -3.056006 | -0.682381 | -0.818881 | -4.639044 | 0.6 | 23 | 7 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 6 | 13 | 10 | 0 | 0 | 0 | 0 | -3.2481 | 73.837 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 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(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N |
3,485 | 12.026207 | 12.026207 | 0.155139 | -0.518681 | 0.7673 | 217.268 | 202.148 | 217.110279 | 84 | 0 | 0.236704 | -0.29568 | 0.29568 | 0.236704 | 1.25 | 1.9375 | 2.5 | 16.171533 | 9.717671 | 2.418414 | -2.343648 | 2.34862 | -2.50696 | 6.029167 | -0.137641 | 2.310491 | 2.400243 | 413.200588 | 11.596012 | 9.324568 | 9.324568 | 7.687506 | 5.586699 | 5.586699 | 4.178986 | 4.178986 | 3.396363 | 3.396363 | 2.323295 | 2.323295 | -1.64 | 5,184.741508 | 10.863879 | 4.082252 | 1.621896 | 94.853073 | 0 | 0 | 0 | 11.814359 | 0 | 0 | 14.905863 | 0 | 0 | 0 | 37.255573 | 18.405095 | 6.420822 | 5.41499 | 9.589074 | 11.814359 | 0 | 5.316789 | 0 | 31.601193 | 0 | 35.895287 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 11.814359 | 15.004065 | 0 | 31.749654 | 30.331835 | 0 | 0 | 0 | 46.17 | 5.41499 | 9.589074 | 0 | 11.814359 | 12.841643 | 11.984273 | 0 | 0 | 37.255573 | 5.316789 | 0 | 0 | 0 | 23.202762 | 2.441732 | 0.483634 | -0.31717 | 9.697815 | 1.752759 | 1.988468 | 0 | 0.384615 | 16 | 1 | 3 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 1 | 3 | 2 | 0 | 1 | 1 | 2 | 1.771 | 60.7947 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 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 | CCC1(CCC(=O)NC1=O)C2=CC=CC=C2 |
3,486 | 12.492102 | 12.492102 | 0.002089 | -3.966975 | 0.51918 | 494.013 | 465.789 | 493.14382 | 178 | 0 | 0.32841 | -0.495923 | 0.495923 | 0.32841 | 1.060606 | 1.757576 | 2.424242 | 35.495692 | 9.956633 | 2.208592 | -2.223011 | 2.222405 | -2.445847 | 7.896656 | 0.095077 | 2.792496 | 1.513273 | 1,083.775754 | 23.846724 | 18.396004 | 19.968429 | 15.780025 | 10.822864 | 12.683992 | 7.908351 | 10.027189 | 5.506487 | 7.088477 | 3.75126 | 4.8386 | -2.78 | 19,051,838.763898 | 24.85443 | 11.37976 | 7.100087 | 198.647248 | 15.37044 | 5.749512 | 0 | 0 | 15.930471 | 6.031115 | 4.794537 | 17.934429 | 0 | 0 | 42.996139 | 55.157752 | 17.609231 | 17.568733 | 22.743734 | 33.562525 | 0 | 15.355672 | 0 | 49.462254 | 13.654554 | 58.614106 | 0 | 5.749512 | 20.092535 | 4.794537 | 5.749512 | 11.60094 | 40.052486 | 16.444113 | 0 | 48.025548 | 47.360053 | 5.022633 | 0 | 0 | 113.6 | 16.054406 | 18.006871 | 0 | 16.844504 | 29.301175 | 37.66756 | 25.308899 | 24.265468 | 0 | 15.355672 | 16.337803 | 32.24789 | 5.964798 | 24.517861 | 5.960433 | 1.169431 | 0.104823 | 10.289126 | 5.428139 | 0.335954 | -2.490678 | 0.391304 | 33 | 3 | 8 | 1 | 0 | 1 | 2 | 0 | 2 | 5 | 3 | 10 | 8 | 1 | 0 | 1 | 3 | 3.6417 | 126.2094 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3 |
3,487 | 12.088296 | 12.088296 | 0.144737 | -3.587577 | 0.944994 | 297.405 | 282.285 | 297.060569 | 102 | 0 | 0.263204 | -0.253183 | 0.263204 | 0.253183 | 1.105263 | 1.736842 | 2.263158 | 32.233393 | 9.984842 | 2.214966 | -2.117384 | 2.282843 | -2.120528 | 7.925172 | 0.578054 | 2.776032 | 2.246039 | 657.782985 | 14.096012 | 10.914172 | 12.547165 | 8.788642 | 5.707727 | 8.007387 | 5.080919 | 7.740842 | 2.341776 | 5.090263 | 1.341077 | 3.393499 | -1.47 | 18,077.523327 | 13.950083 | 4.897926 | 3.297888 | 116.307017 | 0 | 5.007624 | 0 | 5.131558 | 10.023291 | 0 | 4.722095 | 8.417797 | 0 | 10.197364 | 50.307099 | 12.132734 | 5.41499 | 4.895483 | 8.417797 | 26.491636 | 0 | 10.197364 | 0 | 31.081686 | 4.722095 | 35.339459 | 0 | 0 | 4.722095 | 5.131558 | 0 | 11.336786 | 18.615161 | 15.438282 | 0 | 25.778835 | 35.227319 | 0 | 0 | 0 | 71.95 | 10.023291 | 8.417797 | 0 | 15.442032 | 0 | 5.007624 | 23.46952 | 18.199101 | 20.771212 | 14.919458 | 0 | 26.620759 | 1.248857 | 0.210656 | 8.954409 | -0.144737 | 0 | 8.188737 | 0 | 6.008896 | -3.587577 | 0.333333 | 19 | 1 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 1 | 7 | 3 | 0 | 0 | 0 | 2 | 2.6364 | 75.8595 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 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 | 0 | 0 | 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 | CC(C)(C)C1=NN=C(S1)NS(=O)(=O)C2=CC=CC=C2 |
3,488 | 10.959186 | 10.959186 | 0.34706 | -5.197572 | 0.361099 | 284.161 | 271.057 | 284.042049 | 106 | 0 | 0.235294 | -0.789873 | 0.789873 | 0.235294 | 1.444444 | 2.055556 | 2.555556 | 31.204462 | 10.129043 | 2.429304 | -2.297352 | 2.278526 | -2.45393 | 7.427298 | -0.342672 | 2.532809 | 2.529817 | 346.337177 | 13.922285 | 9.092095 | 9.986523 | 8.242201 | 4.919623 | 6.380217 | 3.590938 | 4.743564 | 2.247973 | 2.713272 | 1.387934 | 1.717432 | -0.58 | 6,896.83951 | 15.477405 | 6.04214 | 4.264617 | 101.927984 | 44.875992 | 18.311899 | 6.227901 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 20.974335 | 38.620074 | 13.729877 | 0 | 5.316789 | 5.733667 | 24.5398 | 13.151638 | 0 | 0 | 0 | 20.837279 | 0 | 0 | 7.822697 | 53.811673 | 18.620196 | 0 | 0 | 0 | 0 | 0 | 0 | 177.23 | 44.876559 | 29.359463 | 0 | 6.544756 | 0 | 0 | 0 | 0 | 0 | 9.840536 | 10.47053 | 19.110848 | 0 | 31.450829 | 21.128134 | 5.024716 | -0.633204 | 0 | -5.478655 | -1.09954 | -5.197572 | 0.857143 | 18 | 5 | 10 | 0 | 1 | 1 | 0 | 0 | 0 | 9 | 4 | 11 | 5 | 0 | 1 | 1 | 1 | -4.6467 | 51.4302 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 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 | C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)([O-])[O-] |
3,489 | 12.576937 | 12.576937 | 0.496926 | -1.698622 | 0.203564 | 397.406 | 374.222 | 397.1155 | 150 | 0 | 0.407054 | -0.45287 | 0.45287 | 0.407054 | 1.269231 | 1.884615 | 2.384615 | 32.172143 | 9.971747 | 2.459325 | -2.407114 | 2.294732 | -2.657586 | 7.988623 | -0.235704 | 2.588755 | 2.9668 | 519.088282 | 20.06855 | 14.356766 | 15.173263 | 12.082953 | 7.548404 | 8.321801 | 6.096279 | 7.480123 | 3.854309 | 4.635105 | 2.324902 | 2.788379 | -1.51 | 276,152.858072 | 22.530833 | 9.433002 | 5.247319 | 152.892739 | 40.533413 | 30.457706 | 6.227901 | 5.90718 | 0 | 6.09324 | 4.794537 | 4.794537 | 0 | 4.907065 | 0 | 13.847474 | 16.530111 | 18.463702 | 39.48891 | 23.948343 | 0 | 10.633577 | 4.582188 | 55.280104 | 13.71668 | 4.907065 | 0 | 0 | 10.633577 | 4.794537 | 0 | 11.947923 | 87.575839 | 14.268263 | 4.907065 | 13.847474 | 4.582188 | 0 | 0 | 0 | 187.01 | 60.039932 | 29.815722 | 0 | 0 | 11.947923 | 7.109798 | 13.847474 | 0 | 0 | 19.952628 | 9.84339 | 11.083893 | 0.496926 | 34.676267 | 43.130233 | 0 | -0.874186 | -1.328686 | -8.611675 | 2.260554 | 1.08334 | 0.846154 | 26 | 6 | 12 | 0 | 1 | 1 | 0 | 0 | 0 | 11 | 6 | 13 | 7 | 0 | 1 | 1 | 1 | -2.1797 | 88.7036 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 | CC(C)(C(C(=O)NC1C(C(C(C(O1)CO)O)O)O)NC(=O)OC)SN=O |
3,490 | 12.585985 | 12.585985 | 0.490302 | -1.728483 | 0.203564 | 397.406 | 374.222 | 397.1155 | 150 | 0 | 0.407053 | -0.45287 | 0.45287 | 0.407053 | 1.307692 | 1.923077 | 2.423077 | 32.172143 | 9.953755 | 2.46407 | -2.409887 | 2.295272 | -2.667966 | 7.988623 | -0.253536 | 2.583586 | 2.972108 | 521.088282 | 20.06855 | 14.356766 | 15.173263 | 12.082953 | 7.548404 | 8.321801 | 6.101433 | 7.485277 | 3.886586 | 4.667381 | 2.381147 | 2.844624 | -1.51 | 272,834.409221 | 22.530833 | 9.433002 | 5.247319 | 152.892739 | 40.533413 | 30.395581 | 6.290027 | 5.90718 | 0 | 6.09324 | 4.794537 | 4.794537 | 0 | 4.907065 | 0 | 13.847474 | 16.530111 | 18.463702 | 39.48891 | 23.948343 | 0 | 10.633577 | 4.582188 | 55.280104 | 13.71668 | 4.907065 | 0 | 0 | 10.633577 | 4.794537 | 0 | 11.947923 | 87.575839 | 14.268263 | 4.907065 | 13.847474 | 4.582188 | 0 | 0 | 0 | 187.01 | 60.039932 | 29.815722 | 0 | 0 | 11.947923 | 7.109798 | 13.847474 | 0 | 0 | 19.952628 | 9.84339 | 10.83087 | 0.490302 | 34.685486 | 43.392247 | 0 | -0.890835 | -2.794449 | -7.137901 | 2.261299 | 1.079649 | 0.846154 | 26 | 6 | 12 | 0 | 1 | 1 | 0 | 0 | 0 | 11 | 6 | 13 | 7 | 0 | 1 | 1 | 1 | -2.1797 | 88.7036 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 | CC(C)(C(C(=O)NC1C(C(C(OC1O)CO)O)O)NC(=O)OC)SN=O |
3,491 | 12.032317 | 12.032317 | 0.101685 | -1.020075 | 0.495706 | 449.632 | 406.288 | 449.314123 | 182 | 0 | 0.322469 | -0.47993 | 0.47993 | 0.322469 | 1.03125 | 1.78125 | 2.5 | 16.366851 | 9.434332 | 2.632062 | -2.620949 | 2.67916 | -2.584094 | 5.805053 | -0.174504 | 3.104089 | 1.44754 | 727.005798 | 23.258784 | 20.055114 | 20.055114 | 15.068258 | 12.915675 | 12.915675 | 12.07293 | 12.07293 | 10.766788 | 10.766788 | 8.982696 | 8.982696 | -1.14 | 12,820,078.354765 | 23.999468 | 8.900781 | 3.997228 | 192.095087 | 20.636371 | 6.544756 | 0 | 5.90718 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 20.771212 | 104.124812 | 6.420822 | 12.207933 | 24.908657 | 11.876485 | 0 | 5.316789 | 46.337417 | 97.187361 | 6.544756 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 45.948756 | 9.589074 | 46.337417 | 84.979428 | 0 | 0 | 0 | 0 | 106.86 | 5.969305 | 19.802129 | 0 | 35.48985 | 41.928258 | 44.945751 | 12.841643 | 0 | 0 | 26.088 | 5.106527 | 0 | 0 | 22.706127 | 33.039298 | 0.144732 | 1.84029 | 0 | 9.122591 | 6.646962 | 0 | 0.923077 | 32 | 4 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 4 | 4 | 6 | 6 | 4 | 0 | 4 | 4 | 3.5941 | 121.6571 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C |
3,492 | 12.940289 | 12.940289 | 0.04046 | -1.502487 | 0.685078 | 318.437 | 290.213 | 318.20637 | 126 | 0 | 0.343127 | -0.453719 | 0.453719 | 0.343127 | 1.173913 | 1.826087 | 2.391304 | 16.56015 | 9.798474 | 2.489539 | -2.3288 | 2.415265 | -2.455017 | 5.814375 | -0.878671 | 3.170321 | 1.819764 | 550.99297 | 16.501789 | 14.202123 | 14.202123 | 10.916469 | 8.726792 | 8.726792 | 7.771692 | 7.771692 | 5.499077 | 5.499077 | 4.120771 | 4.120771 | -1.39 | 221,909.764831 | 16.467163 | 6.250133 | 3.285584 | 138.203095 | 14.326421 | 6.544756 | 11.705017 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 43.173479 | 18.405095 | 12.338728 | 20.6401 | 19.120958 | 5.969305 | 0 | 0 | 5.917906 | 43.809125 | 27.184857 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 48.847687 | 15.132451 | 5.917906 | 37.66756 | 30.331835 | 0 | 0 | 0 | 46.53 | 11.570356 | 9.901065 | 0 | 12.021872 | 5.563451 | 49.676652 | 0 | 0 | 30.331835 | 14.095344 | 4.736863 | 6.640573 | 0 | 12.940289 | 11.361683 | -0.832444 | -0.496479 | 9.332872 | 4.683649 | 1.825811 | 4.294046 | 0.631579 | 23 | 1 | 4 | 1 | 1 | 2 | 1 | 0 | 1 | 3 | 1 | 4 | 4 | 1 | 1 | 2 | 3 | 2.4563 | 88.6362 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C |
3,493 | 14.83846 | 14.83846 | 0.021709 | -2.047862 | 0.17121 | 822.942 | 760.446 | 822.403786 | 326 | 0 | 0.335291 | -0.480829 | 0.480829 | 0.335291 | 0.689655 | 1.275862 | 1.87931 | 16.758796 | 9.331697 | 2.70598 | -2.703196 | 2.749673 | -2.678142 | 5.954514 | -0.371059 | 3.129107 | 1.173853 | 1,731.144134 | 42.86915 | 34.36791 | 34.36791 | 26.769706 | 20.744316 | 20.744316 | 20.623318 | 20.623318 | 17.221426 | 17.221426 | 13.36916 | 13.36916 | -2.54 | 1,747,496,502,303.6934 | 43.546176 | 14.263809 | 6.24734 | 337.425596 | 59.799671 | 36.623798 | 30.571231 | 0 | 0 | 17.907916 | 9.589074 | 9.589074 | 0 | 0 | 47.115528 | 109.697916 | 5.917906 | 11.518957 | 78.97782 | 23.691161 | 0 | 0 | 50.243661 | 173.769306 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 132.059131 | 38.125601 | 50.243661 | 106.253555 | 11.649125 | 0 | 0 | 0 | 267.04 | 107.083629 | 60.030368 | 0 | 34.366944 | 25.683286 | 37.677213 | 0 | 0 | 26.847232 | 27.694949 | 18.947452 | 23.37708 | 0 | 51.302844 | 82.997518 | -1.809903 | -4.469325 | 0 | -12.243821 | 14.845608 | 0 | 0.857143 | 58 | 8 | 16 | 5 | 2 | 7 | 0 | 0 | 0 | 13 | 8 | 16 | 7 | 4 | 2 | 6 | 7 | 2.2456 | 199.4384 | 3 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 4 | 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 | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C |
3,494 | 10.051751 | 10.051751 | 0.439375 | -4.096366 | 0.393419 | 169.073 | 161.009 | 169.014009 | 60 | 0 | 0.338733 | -0.480291 | 0.480291 | 0.338733 | 1.5 | 2 | 2.3 | 31.190906 | 10.673777 | 2.1112 | -2.015904 | 2.311388 | -2.227764 | 7.511902 | -0.135389 | 1.59291 | 3.386338 | 162.275998 | 8.198671 | 5.019565 | 5.913992 | 4.416502 | 2.387193 | 4.184797 | 1.643313 | 3.288909 | 0.594 | 1.229549 | 0.308478 | 0.711568 | -0.42 | 81.238399 | 9.58 | 3.67628 | 7.58 | 57.026161 | 14.893351 | 0 | 0 | 0 | 0 | 13.565068 | 14.676374 | 0 | 0 | 0 | 0 | 0 | 0 | 12.830601 | 24.252936 | 13.565068 | 0 | 5.316789 | 0 | 0 | 12.830601 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 7.595762 | 33.693257 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 106.86 | 26.395669 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.316789 | 14.893351 | 10.051751 | 0 | 26.142114 | 10.056968 | 0 | -1.144954 | 0 | -0.597917 | -0.439375 | -4.096366 | 0.666667 | 10 | 4 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 4 | 7 | 4 | 0 | 0 | 0 | 0 | -1.2042 | 32.5496 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(=O)O)NCP(=O)(O)O |
3,495 | 13.339425 | 13.339425 | 0.147312 | -1.031361 | 0.341277 | 463.578 | 430.314 | 463.247107 | 180 | 0 | 0.30365 | -0.481212 | 0.481212 | 0.30365 | 0.911765 | 1.588235 | 2.264706 | 16.365447 | 9.923229 | 2.288917 | -2.241916 | 2.210662 | -2.500265 | 5.910312 | -0.141478 | 3.205835 | 1.831399 | 1,123.120329 | 24.664561 | 19.876183 | 19.876183 | 16.240091 | 11.66689 | 11.66689 | 9.190091 | 9.190091 | 5.938008 | 5.938008 | 4.221177 | 4.221177 | -3.61 | 34,884,507.073765 | 25.021191 | 11.497674 | 6.698002 | 199.502094 | 20.724083 | 6.041841 | 0 | 11.814359 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 62.378411 | 36.455735 | 29.438496 | 12.462662 | 19.490139 | 28.68659 | 0 | 15.617556 | 11.835812 | 52.117358 | 0 | 71.92105 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 33.916011 | 20.804433 | 11.835812 | 50.781599 | 60.794147 | 0 | 10.902925 | 0 | 111.29 | 23.836232 | 19.490139 | 0 | 30.70857 | 6.420822 | 22.029828 | 0 | 0 | 81.565359 | 15.617556 | 0 | 0 | 0 | 41.016336 | 16.139441 | 2.808186 | -2.315181 | 16.281397 | 2.288665 | 5.781157 | 0 | 0.37037 | 34 | 4 | 7 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 4 | 7 | 11 | 0 | 0 | 0 | 3 | 4.2096 | 132.1309 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | CC(C)CC(CC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C3=CC=CC=C3 |
3,496 | 12.79245 | 12.79245 | 0.144779 | -0.774485 | 0.329837 | 388.468 | 360.244 | 388.211055 | 152 | 0 | 0.243631 | -0.360888 | 0.360888 | 0.243631 | 1.142857 | 1.857143 | 2.5 | 16.466998 | 9.920678 | 2.27737 | -2.222238 | 2.202025 | -2.490416 | 5.912096 | -0.136065 | 3.082819 | 2.182264 | 830.474948 | 20.681434 | 16.412081 | 16.412081 | 13.349774 | 9.351506 | 9.351506 | 7.304623 | 7.304623 | 4.661545 | 4.661545 | 3.31503 | 3.31503 | -2.87 | 1,592,738.249291 | 21.430303 | 9.889462 | 5.561703 | 163.583959 | 15.617556 | 6.041841 | 0 | 17.721539 | 0 | 0 | 19.590865 | 5.480097 | 0 | 0 | 32.046576 | 23.968546 | 42.90699 | 0 | 19.590865 | 28.624464 | 0 | 21.097652 | 11.835812 | 39.15178 | 7.047672 | 36.025763 | 0 | 0 | 16.113674 | 0 | 0 | 0 | 41.002284 | 20.804433 | 11.835812 | 32.252569 | 30.462312 | 0 | 10.902925 | 0 | 123.32 | 17.866927 | 14.383612 | 0 | 24.153087 | 12.841643 | 16.466376 | 7.047672 | 5.480097 | 44.309786 | 15.617556 | 5.207253 | 0 | 0 | 39.893552 | 15.129079 | 3.435134 | -1.787234 | 6.959838 | 2.466723 | 3.88751 | 1.515398 | 0.45 | 28 | 5 | 8 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 5 | 8 | 9 | 0 | 0 | 0 | 2 | 1.499 | 105.4913 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC |
3,497 | 13.090409 | 13.090409 | 0.378558 | -0.37922 | 0.428419 | 442.519 | 416.311 | 442.200491 | 168 | 0 | 0.259139 | -0.496743 | 0.496743 | 0.259139 | 0.969697 | 1.727273 | 2.484848 | 16.465335 | 9.953687 | 2.346572 | -2.101598 | 2.387527 | -2.223066 | 6.50407 | -0.12234 | 3.457451 | 1.729872 | 1,424.115487 | 23.112155 | 18.936645 | 18.936645 | 15.973566 | 10.960719 | 10.960719 | 8.55726 | 8.55726 | 6.151708 | 6.151708 | 4.592227 | 4.592227 | -3.84 | 48,677,830.940959 | 21.02925 | 8.256141 | 3.600483 | 191.180391 | 19.187851 | 5.749512 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 18.199101 | 51.32639 | 51.871196 | 18.256007 | 14.325937 | 44.766418 | 0 | 19.767777 | 0 | 12.965578 | 27.749898 | 65.98516 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 54.015245 | 16.133831 | 0 | 17.547725 | 54.858257 | 0 | 32.952059 | 0 | 79.36 | 0 | 9.589074 | 0 | 11.814359 | 16.895721 | 52.443087 | 0 | 13.306641 | 48.661413 | 33.86312 | 4.736863 | 7.6183 | 0 | 31.438608 | 4.306404 | 4.168036 | -0.055216 | 13.631424 | 4.748894 | 1.749695 | 5.727189 | 0.230769 | 33 | 2 | 7 | 0 | 1 | 1 | 2 | 2 | 4 | 5 | 2 | 7 | 7 | 0 | 0 | 0 | 5 | 3.6501 | 129.9234 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 |
3,498 | 13.21628 | 13.21628 | 0.328855 | -0.639491 | 0.385171 | 470.529 | 444.321 | 470.195405 | 178 | 0 | 0.259164 | -0.496743 | 0.496743 | 0.259164 | 0.971429 | 1.657143 | 2.342857 | 16.465364 | 9.963613 | 2.361657 | -2.183382 | 2.447071 | -2.29022 | 6.390736 | 0.088027 | 3.406793 | 1.879252 | 1,709.465828 | 24.593129 | 20.046615 | 20.046615 | 16.81177 | 11.529224 | 11.529224 | 9.46638 | 9.46638 | 7.002241 | 7.002241 | 5.695436 | 5.695436 | -3.88 | 126,267,790.550192 | 21.63984 | 7.561126 | 2.932535 | 200.815492 | 23.877499 | 5.749512 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 18.199101 | 38.360812 | 46.170727 | 41.918825 | 19.432465 | 55.426059 | 0 | 19.350898 | 7.047672 | 12.648723 | 27.749898 | 53.591472 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 64.80886 | 13.592428 | 0 | 20.715977 | 42.464569 | 0 | 43.6117 | 0 | 88.73 | 12.011146 | 14.695602 | 0 | 5.90718 | 35.352152 | 38.225476 | 0 | 7.109798 | 68.507495 | 14.450988 | 4.736863 | 9.65964 | 0 | 28.291915 | 16.659767 | 4.302436 | -0.133105 | 13.62395 | -0.639491 | 0.81446 | 7.420428 | 0.259259 | 35 | 2 | 8 | 0 | 1 | 1 | 3 | 2 | 5 | 7 | 2 | 8 | 5 | 0 | 0 | 0 | 6 | 3.2541 | 136.3365 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 10 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2=CC=CC=C2C3=C4C(=C5C6=C(C=CC(=C6)OC)N(C5=C31)CC(CN(C)C)O)C(=O)NC4=O |
3,499 | 12.920819 | 12.920819 | 0.002677 | -0.002677 | 0.488034 | 378.435 | 360.291 | 378.148061 | 140 | 0 | 0.252133 | -0.34788 | 0.34788 | 0.252133 | 1 | 1.689655 | 2.448276 | 16.149823 | 9.968028 | 2.307439 | -2.098053 | 2.439107 | -2.121626 | 6.302418 | 0.096696 | 3.375232 | 1.98505 | 1,544.588196 | 19.697942 | 15.990012 | 15.990012 | 14.219545 | 9.80096 | 9.80096 | 7.636511 | 7.636511 | 6.255714 | 6.255714 | 5.133026 | 5.133026 | -3.78 | 11,514,238.394348 | 16.199606 | 5.616221 | 1.905428 | 166.284111 | 14.450988 | 0 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 5.261892 | 0 | 36.398202 | 17.696186 | 52.715483 | 29.086896 | 4.794537 | 49.518879 | 5.261892 | 14.450988 | 7.047672 | 19.510334 | 0 | 59.65784 | 0 | 6.069221 | 5.316789 | 0 | 0 | 0 | 15.041379 | 20.137185 | 11.331113 | 22.342262 | 48.530937 | 0 | 43.6117 | 0 | 62.75 | 0 | 10.056429 | 0 | 5.90718 | 19.510334 | 54.738603 | 0 | 0 | 24.265468 | 51.833349 | 0 | 4.457153 | 0 | 12.920819 | 16.687603 | 6.260029 | -0.002677 | 18.847195 | 0.437972 | 1.160105 | 2.065135 | 0.166667 | 29 | 1 | 5 | 0 | 1 | 1 | 3 | 2 | 5 | 4 | 1 | 5 | 2 | 0 | 0 | 0 | 6 | 4.59648 | 114.8272 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 3 | 0 | 10 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O |
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