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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,800 | 11.741341 | 11.741341 | 0.066434 | -0.488876 | 0.682474 | 315.716 | 305.636 | 315.041069 | 110 | 0 | 0.269757 | -0.323833 | 0.323833 | 0.269757 | 1.181818 | 1.954545 | 2.681818 | 35.495692 | 9.997052 | 2.21656 | -2.105209 | 2.2883 | -2.129784 | 6.35761 | -0.384435 | 2.653317 | 2.233599 | 817.430013 | 15.68987 | 11.245695 | 12.001624 | 10.558551 | 6.440634 | 6.818598 | 4.679854 | 5.087054 | 3.252934 | 3.582522 | 2.259997 | 2.485233 | -2.73 | 116,788.421962 | 14.217519 | 5.572723 | 2.558603 | 130.140441 | 5.316789 | 6.544756 | 0 | 5.90718 | 5.687386 | 0 | 19.90126 | 0 | 0 | 0 | 29.800041 | 12.132734 | 28.28227 | 16.322382 | 9.717848 | 34.594577 | 0 | 0 | 4.992405 | 0 | 11.861545 | 68.728424 | 0 | 0 | 5.316789 | 11.374773 | 0 | 11.60094 | 23.086932 | 4.794537 | 10.114318 | 11.126903 | 47.456974 | 5.022633 | 0 | 0 | 84.6 | 4.923311 | 14.908855 | 0 | 18.139322 | 27.548608 | 0 | 18.199101 | 24.265468 | 0 | 10.309193 | 11.60094 | 0 | 6.196042 | 26.526503 | 14.153697 | 1.971886 | -0.280411 | 11.276494 | 0 | -0.066434 | 0 | 0.066667 | 22 | 1 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 1 | 7 | 2 | 0 | 0 | 0 | 3 | 3.0377 | 83.6841 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl |
2,801 | 5.978227 | 5.978227 | 0.591574 | 0.591574 | 0.776426 | 230.098 | 221.026 | 229.017353 | 74 | 0 | 0.195502 | -0.354254 | 0.354254 | 0.195502 | 1.285714 | 2 | 2.571429 | 35.496835 | 10.29461 | 2.093725 | -2.092016 | 2.291249 | -2.25925 | 6.393318 | 0.958849 | 2.639287 | 2.229636 | 356.069858 | 9.966255 | 7.349407 | 8.861265 | 6.770857 | 4.265369 | 5.021298 | 2.878763 | 3.693163 | 1.88033 | 2.510271 | 1.217271 | 1.709206 | -0.93 | 2,573.305152 | 9.61838 | 4.067252 | 1.937557 | 92.121978 | 10.633577 | 0 | 5.959555 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 29.268247 | 12.132734 | 6.544756 | 22.277409 | 0 | 34.848821 | 0 | 5.316789 | 4.992405 | 0 | 18.406301 | 28.244368 | 0 | 0 | 10.633577 | 5.687386 | 0 | 23.20188 | 19.049067 | 0 | 0 | 0 | 23.191506 | 10.045267 | 0 | 0 | 36.42 | 0 | 0 | 0 | 0 | 15.732653 | 19.049067 | 0 | 18.199101 | 0 | 15.625982 | 23.20188 | 0 | 11.956454 | 4.190346 | 7.31667 | 0.698133 | 0.722222 | 5.371323 | 0 | 1.63374 | 0 | 0.222222 | 14 | 2 | 3 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 2 | 5 | 1 | 0 | 0 | 0 | 2 | 2.3645 | 60.3894 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 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 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl |
2,802 | 12.362982 | 12.362982 | 0.001149 | -3.969685 | 0.874552 | 345.852 | 325.692 | 345.09139 | 122 | 0 | 0.265134 | -0.284271 | 0.284271 | 0.265134 | 1.318182 | 1.909091 | 2.454545 | 35.495694 | 9.996386 | 2.265216 | -2.3826 | 2.229564 | -2.536305 | 7.888842 | 0.03694 | 2.417444 | 2.229924 | 667.910677 | 16.491199 | 12.543593 | 14.116019 | 10.197396 | 7.115502 | 9.039786 | 5.667354 | 7.604399 | 3.924095 | 5.316552 | 2.686097 | 3.757337 | -1.15 | 55,734.168743 | 17.207754 | 6.536006 | 3.782084 | 135.190396 | 0 | 4.895483 | 0 | 10.023291 | 5.90718 | 0 | 10.220329 | 18.565683 | 0 | 0 | 18.021762 | 44.888219 | 17.647133 | 5.022633 | 13.212334 | 27.531411 | 0 | 10.434704 | 5.138974 | 50.089104 | 0 | 28.785186 | 0 | 0 | 10.564765 | 0 | 0 | 11.60094 | 31.417571 | 10.023291 | 0 | 43.467928 | 23.094585 | 5.022633 | 0 | 0 | 92.5 | 10.023291 | 13.212334 | 0 | 33.47243 | 0 | 19.262465 | 18.199101 | 0 | 18.856387 | 5.425791 | 16.739914 | 22.947705 | 5.822469 | 12.114424 | 7.013261 | 3.055333 | -0.372994 | 4.506853 | 3.145385 | 4.098359 | -3.969685 | 0.5 | 22 | 3 | 6 | 0 | 1 | 1 | 1 | 0 | 1 | 4 | 2 | 8 | 3 | 0 | 1 | 1 | 2 | 1.8951 | 84.9054 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C |
2,803 | 6.272095 | 6.272095 | 0.029391 | -0.029391 | 0.744544 | 329.871 | 305.679 | 329.154642 | 122 | 0 | 0.107598 | -0.367459 | 0.367459 | 0.107598 | 0.869565 | 1.521739 | 2.217391 | 35.495691 | 10.013882 | 2.157833 | -2.271883 | 2.266881 | -2.325706 | 6.30088 | 0.055747 | 2.614476 | 1.663849 | 578.350486 | 15.907567 | 13.456677 | 14.212605 | 11.3265 | 8.471444 | 8.849408 | 6.115366 | 6.551802 | 4.415792 | 4.667769 | 3.132967 | 3.258955 | -1.35 | 273,746.11813 | 16.505767 | 8.487586 | 4.808158 | 143.578848 | 9.636773 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 60.486331 | 49.190793 | 11.56739 | 6.606882 | 4.736863 | 11.60094 | 0 | 4.89991 | 0 | 25.366431 | 26.241151 | 70.74684 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 31.141061 | 4.736863 | 0 | 36.493334 | 54.597304 | 5.022633 | 0 | 0 | 12.47 | 0 | 0 | 0 | 6.103966 | 0 | 23.737723 | 37.915429 | 0 | 18.199101 | 41.298112 | 16.337803 | 6.272095 | 6.020773 | 2.507356 | 0.758221 | 2.340473 | 0 | 18.387323 | 3.977919 | 4.180286 | 0 | 0.4 | 23 | 0 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 3 | 6 | 0 | 1 | 1 | 3 | 4.9319 | 95.98 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl |
2,804 | 12.294248 | 12.294248 | 0.262241 | -0.447454 | 0.807761 | 321.829 | 305.701 | 321.059027 | 110 | 0 | 0.327301 | -0.467586 | 0.467586 | 0.327301 | 1.380952 | 2.190476 | 2.952381 | 35.495692 | 10.009822 | 2.322012 | -2.329548 | 2.333574 | -2.37886 | 7.096508 | -0.147341 | 2.966113 | 1.943224 | 655.231463 | 14.819626 | 11.712695 | 13.285121 | 10.202709 | 6.819775 | 8.077393 | 5.0367 | 6.444567 | 3.826599 | 5.193801 | 2.771895 | 3.900656 | -1.36 | 102,654.19813 | 14.571987 | 6.178251 | 2.838691 | 132.650849 | 4.736863 | 6.041841 | 0 | 0 | 0 | 5.969305 | 4.89991 | 4.794537 | 0 | 11.336786 | 29.800041 | 35.060522 | 22.989293 | 7.109798 | 9.5314 | 28.907031 | 0 | 4.89991 | 0 | 19.007419 | 13.654554 | 56.738582 | 0 | 0 | 0 | 0 | 0 | 22.937726 | 24.523769 | 22.496978 | 0 | 22.045891 | 35.711898 | 5.022633 | 0 | 0 | 29.54 | 6.041841 | 4.794537 | 0 | 5.969305 | 5.022633 | 25.073786 | 17.550396 | 11.336786 | 24.265468 | 16.34634 | 16.337803 | 5.00781 | 8.069306 | 15.846354 | 2.708888 | 2.108243 | -0.262241 | 9.161106 | 0.963241 | 1.585641 | 1.422763 | 0.3125 | 21 | 0 | 3 | 0 | 1 | 1 | 1 | 1 | 2 | 4 | 0 | 5 | 3 | 0 | 0 | 0 | 3 | 3.6739 | 84.642 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 |
2,805 | 10.393324 | 10.393324 | 0.023429 | -1.059409 | 0.369913 | 423.913 | 395.689 | 423.15799 | 160 | 0 | 0.12044 | -0.550172 | 0.550172 | 0.12044 | 1.310345 | 2.103448 | 2.827586 | 35.495692 | 9.894221 | 2.388876 | -2.1942 | 2.359677 | -2.213519 | 6.30223 | -0.305303 | 2.932998 | 1.831184 | 704.297834 | 21.225404 | 16.192544 | 16.948473 | 13.863081 | 9.82237 | 10.200335 | 7.303573 | 7.740009 | 5.014827 | 5.249924 | 3.492365 | 3.672642 | -1.86 | 2,336,959.632357 | 23.419241 | 11.977118 | 8.185022 | 175.640708 | 29.95751 | 18.46036 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 41.971387 | 49.800294 | 23.330666 | 12.207933 | 29.95751 | 17.570245 | 0 | 0 | 11.835812 | 50.416007 | 6.606882 | 53.592182 | 0 | 5.749512 | 9.84339 | 0 | 5.749512 | 11.60094 | 46.207669 | 4.794537 | 11.835812 | 32.104108 | 48.569549 | 5.022633 | 0 | 0 | 110.05 | 24.281204 | 25.220647 | 0 | 31.284337 | 30.03461 | 0 | 0 | 36.417508 | 12.15204 | 0 | 16.337803 | 5.502858 | 5.89432 | 10.393324 | 41.56418 | 0 | -0.947054 | 6.890359 | 6.93295 | 0.04684 | 0 | 0.5 | 29 | 3 | 6 | 1 | 0 | 1 | 1 | 0 | 1 | 6 | 3 | 7 | 11 | 1 | 0 | 1 | 2 | 1.8603 | 108.3194 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O |
2,806 | 10.504436 | 10.504436 | 0.051942 | -0.85543 | 0.32078 | 424.921 | 395.689 | 424.165266 | 160 | 0 | 0.302851 | -0.490501 | 0.490501 | 0.302851 | 1.275862 | 2.068966 | 2.793103 | 35.495692 | 9.894221 | 2.388927 | -2.194059 | 2.359709 | -2.211808 | 6.302231 | -0.136608 | 2.932998 | 1.831184 | 704.297834 | 21.225404 | 16.23151 | 16.987439 | 13.863081 | 9.841853 | 10.219817 | 7.325303 | 7.761739 | 5.024568 | 5.259665 | 3.499253 | 3.67953 | -1.86 | 2,336,959.632357 | 23.419241 | 11.977118 | 8.185022 | 175.640708 | 25.162973 | 18.46036 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 41.971387 | 43.379472 | 23.782183 | 12.207933 | 29.95751 | 17.570245 | 0 | 0 | 11.835812 | 50.416007 | 6.606882 | 53.592182 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 51.314196 | 4.794537 | 11.835812 | 32.104108 | 48.569549 | 5.022633 | 0 | 0 | 107.22 | 24.281204 | 20.114119 | 0 | 24.863516 | 36.455432 | 0 | 0 | 36.417508 | 12.15204 | 0 | 21.44433 | 5.507302 | 5.89709 | 10.504436 | 39.826647 | 0 | -0.670802 | 6.903136 | 7.258027 | 0.051942 | 0 | 0.5 | 29 | 4 | 6 | 1 | 0 | 1 | 1 | 0 | 1 | 5 | 4 | 7 | 11 | 1 | 0 | 1 | 2 | 3.195 | 110.9482 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O |
2,807 | 12.048265 | 12.048265 | 0.420231 | -1.498721 | 0.836206 | 314.728 | 303.64 | 314.04582 | 110 | 0 | 0.337811 | -0.47926 | 0.47926 | 0.337811 | 1.181818 | 1.909091 | 2.590909 | 35.495691 | 10.004921 | 2.305605 | -2.097125 | 2.268057 | -2.323827 | 6.31761 | -0.140868 | 2.64132 | 2.252428 | 787.232857 | 15.68987 | 11.285041 | 12.04097 | 10.558551 | 6.528711 | 6.906675 | 4.763662 | 5.200098 | 3.282293 | 3.51739 | 2.273177 | 2.44528 | -2.66 | 116,714.644583 | 14.284541 | 5.614351 | 2.582566 | 130.808163 | 10.423316 | 0 | 0 | 6.041841 | 5.90718 | 5.969305 | 9.786942 | 4.794537 | 0 | 0 | 41.932775 | 18.199101 | 16.149536 | 11.399071 | 14.695602 | 34.876496 | 0 | 0 | 4.992405 | 6.041841 | 5.316789 | 64.680473 | 0 | 0 | 5.316789 | 5.687386 | 0 | 11.60094 | 28.736538 | 9.589074 | 0 | 11.126903 | 53.523341 | 5.022633 | 0 | 0 | 78.76 | 17.918326 | 14.695602 | 0 | 0 | 27.548608 | 0 | 0 | 30.331835 | 18.199101 | 10.309193 | 11.60094 | 0 | 6.034004 | 27.521916 | 12.30296 | 2.216824 | -1.97978 | 12.515187 | 0 | 0 | 0 | 0.0625 | 22 | 2 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 2 | 6 | 2 | 0 | 0 | 0 | 3 | 2.5827 | 83.5865 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O |
2,808 | 9.803287 | 9.803287 | 0.36772 | -0.536019 | 0.805164 | 213.708 | 197.58 | 213.092042 | 78 | 0 | 0.092833 | -0.387028 | 0.387028 | 0.092833 | 1.357143 | 2 | 2.571429 | 35.495691 | 10.102325 | 2.099453 | -2.147882 | 2.212438 | -2.274976 | 6.309278 | 0.171491 | 2.146951 | 2.602226 | 288.37095 | 10.552042 | 8.496386 | 9.252315 | 6.609061 | 4.768384 | 5.146348 | 3.60026 | 4.00746 | 1.98367 | 2.327876 | 1.202626 | 1.464306 | -0.57 | 1,277.435832 | 11.50446 | 5.34526 | 3.293588 | 89.903476 | 10.423316 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43.647515 | 6.066367 | 23.172682 | 6.103966 | 5.106527 | 11.60094 | 0 | 5.316789 | 0 | 25.993282 | 6.544756 | 34.851553 | 0 | 0 | 5.316789 | 0 | 0 | 11.60094 | 17.693125 | 0 | 0 | 25.514892 | 24.265468 | 5.022633 | 0 | 0 | 32.26 | 6.103966 | 5.106527 | 0 | 0 | 17.609231 | 5.563451 | 0 | 6.066367 | 32.046576 | 5.316789 | 11.60094 | 0 | 5.946643 | 0 | 13.581846 | 0.779923 | 0 | 7.727566 | -0.536019 | 4.611152 | 0 | 0.454545 | 14 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 4 | 0 | 0 | 0 | 1 | 2.3714 | 59.5505 | 0 | 1 | 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 | 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 | CC(C)NCC(C1=CC=CC=C1Cl)O |
2,809 | 12.128723 | 12.128723 | 0.002599 | 0.002599 | 0.829128 | 318.829 | 303.709 | 318.059362 | 108 | 0 | 0.248523 | -0.304749 | 0.304749 | 0.248523 | 1.333333 | 2.095238 | 2.809524 | 35.495692 | 10.034307 | 2.253699 | -2.133086 | 2.355703 | -2.264093 | 7.164098 | -0.116415 | 2.876818 | 2.215125 | 735.628249 | 14.982763 | 11.889853 | 13.462279 | 10.113392 | 6.804531 | 7.998992 | 4.88253 | 6.40493 | 3.54723 | 5.232657 | 2.359055 | 3.65806 | -1.65 | 84,946.695608 | 14.294118 | 5.620306 | 2.49393 | 132.432627 | 4.89991 | 11.545838 | 0 | 5.90718 | 0 | 0 | 9.786942 | 0 | 0 | 11.336786 | 36.723778 | 18.553556 | 28.074355 | 5.711685 | 4.794537 | 39.557672 | 0 | 0 | 4.992405 | 13.344559 | 18.492338 | 51.358519 | 0 | 0 | 4.89991 | 5.001082 | 0 | 22.937726 | 25.211293 | 11.215359 | 0 | 22.927787 | 35.32424 | 5.022633 | 0 | 0 | 32.67 | 0 | 4.794537 | 0 | 12.451936 | 5.022633 | 28.260492 | 4.877147 | 16.236696 | 31.31314 | 17.982509 | 11.60094 | 0 | 7.960814 | 19.589292 | 1.607843 | 2.686592 | 0.002599 | 9.753184 | 0.939979 | 2.263103 | 1.807705 | 0.25 | 21 | 0 | 3 | 0 | 1 | 1 | 1 | 1 | 2 | 3 | 0 | 5 | 2 | 0 | 0 | 0 | 3 | 3.7777 | 89.065 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C |
2,810 | 6.691467 | 6.691467 | 0.585949 | -0.585949 | 0.454545 | 344.845 | 327.709 | 344.108026 | 122 | 0 | 0.122586 | -0.318903 | 0.318903 | 0.122586 | 0.72 | 1.28 | 1.8 | 35.495692 | 9.764476 | 2.389047 | -2.373998 | 2.427252 | -2.367836 | 6.311502 | 0.514616 | 3.2063 | 2.153584 | 908.270661 | 17.114673 | 13.587346 | 14.343275 | 12.33137 | 8.177435 | 8.5554 | 5.892261 | 6.299461 | 4.538475 | 4.868063 | 3.485758 | 3.75824 | -2.84 | 1,236,605.827616 | 15.673999 | 6.577182 | 2.553043 | 151.909674 | 4.5671 | 5.538925 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 90.463712 | 17.19327 | 22.979772 | 6.32732 | 0 | 11.60094 | 0 | 9.551078 | 0 | 5.538925 | 0 | 125.363134 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 9.551078 | 5.538925 | 0 | 16.690354 | 103.650146 | 5.022633 | 0 | 0 | 17.82 | 5.538925 | 0 | 0 | 0 | 0 | 21.712988 | 0 | 6.196844 | 42.855999 | 64.148382 | 11.60094 | 2.123889 | 6.691467 | 4.314171 | 0.725839 | 2.698002 | 0 | 28.831421 | 5.642989 | 0 | 0 | 0.045455 | 25 | 0 | 2 | 0 | 0 | 0 | 3 | 1 | 4 | 2 | 0 | 3 | 4 | 0 | 0 | 0 | 4 | 5.3767 | 101.843 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 |
2,811 | 12.983277 | 12.983277 | 0.183387 | -1.306471 | 0.718826 | 434.881 | 417.745 | 434.058293 | 152 | 0 | 0.257413 | -0.547832 | 0.547832 | 0.257413 | 1.344828 | 2.034483 | 2.689655 | 35.495692 | 9.954494 | 2.618538 | -2.446446 | 2.502075 | -2.712688 | 8.013151 | -0.312192 | 3.148304 | 1.597975 | 1,036.601989 | 21.085057 | 15.763333 | 17.335759 | 13.630735 | 8.860999 | 10.118616 | 7.47229 | 9.650375 | 5.169639 | 7.070758 | 3.816498 | 5.662539 | -2.52 | 2,912,873.701884 | 19.781621 | 6.773308 | 2.995492 | 175.106462 | 24.640858 | 28.433341 | 0 | 5.90718 | 5.90718 | 0 | 9.589074 | 0 | 0 | 11.761885 | 34.956704 | 26.837579 | 10.310474 | 17.033779 | 24.013234 | 41.14649 | 0 | 15.373362 | 0 | 42.975789 | 0 | 40.6118 | 0 | 11.257379 | 10.423316 | 0 | 0 | 23.362825 | 50.044815 | 9.589074 | 6.923737 | 29.96571 | 28.788563 | 5.022633 | 11.257379 | 0 | 115.57 | 39.988242 | 19.490139 | 0 | 17.017627 | 10.586085 | 0 | 16.661795 | 45.03668 | 0 | 10.473452 | 16.124035 | 4.470792 | 7.544808 | 38.346548 | 18.093399 | 0.995763 | -2.011038 | 5.016825 | 0 | 5.070681 | 0 | 0.368421 | 29 | 1 | 8 | 0 | 2 | 2 | 1 | 1 | 2 | 7 | 1 | 10 | 4 | 0 | 2 | 2 | 4 | 1.21402 | 104.0392 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-] |
2,812 | 12.995623 | 12.995623 | 0.195733 | -1.056471 | 0.709265 | 435.889 | 417.745 | 435.065569 | 152 | 0 | 0.327399 | -0.479673 | 0.479673 | 0.327399 | 1.344828 | 2.034483 | 2.689655 | 35.495692 | 9.954494 | 2.638156 | -2.430835 | 2.504349 | -2.702126 | 8.013157 | -0.159395 | 3.148304 | 1.597975 | 1,036.601989 | 21.085057 | 15.802299 | 17.374724 | 13.630735 | 8.880482 | 10.138099 | 7.491492 | 9.669577 | 5.180294 | 7.081412 | 3.835462 | 5.686095 | -2.52 | 2,912,873.701884 | 19.781621 | 6.773308 | 2.995492 | 175.106462 | 19.846321 | 34.475181 | 0 | 5.90718 | 5.90718 | 5.969305 | 9.589074 | 4.794537 | 0 | 11.761885 | 34.956704 | 26.837579 | 10.310474 | 5.022633 | 24.013234 | 41.14649 | 0 | 15.373362 | 0 | 42.975789 | 0 | 40.6118 | 0 | 11.257379 | 5.316789 | 0 | 0 | 23.362825 | 55.151342 | 9.589074 | 6.923737 | 29.96571 | 28.788563 | 5.022633 | 11.257379 | 0 | 112.74 | 39.988242 | 19.490139 | 0 | 11.257379 | 16.346332 | 0 | 16.661795 | 45.03668 | 0 | 10.473452 | 16.124035 | 4.541556 | 7.590725 | 38.560282 | 16.165713 | 1.026373 | -1.695413 | 5.179595 | 0 | 5.158946 | 0 | 0.368421 | 29 | 2 | 8 | 0 | 2 | 2 | 1 | 1 | 2 | 6 | 2 | 10 | 4 | 0 | 2 | 2 | 4 | 2.54872 | 106.668 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O |
2,813 | 12.060099 | 12.060099 | 0.221065 | -1.622334 | 0.732463 | 294.503 | 282.407 | 294.057865 | 104 | 0 | 0.471579 | -0.425922 | 0.471579 | 0.425922 | 1.45 | 2.15 | 2.8 | 35.495692 | 9.920158 | 2.231589 | -2.054925 | 2.302751 | -2.348694 | 6.413311 | 0.095531 | 2.781313 | 2.37579 | 629.669925 | 14.698306 | 10.62996 | 11.385889 | 9.502908 | 5.858961 | 6.236926 | 4.132857 | 4.540057 | 2.66396 | 2.993548 | 1.749021 | 1.974258 | -1.825065 | 35,414.456418 | 14.581267 | 6.084756 | 3.010438 | 120.044379 | 19.887929 | 17.017627 | 0 | 0 | 5.90718 | 7.118392 | 4.794537 | 0 | 0 | 0 | 34.956704 | 12.990104 | 5.563451 | 11.466741 | 19.365677 | 24.626512 | 0 | 10.473452 | 0 | 6.923737 | 6.444108 | 40.6118 | 0 | 11.257379 | 5.316789 | 0 | 0 | 11.60094 | 34.674389 | 0 | 6.923737 | 16.118236 | 28.788563 | 5.022633 | 11.257379 | 0 | 95.59 | 13.025572 | 4.794537 | 0 | 12.00756 | 22.04026 | 0 | 0 | 31.189205 | 0 | 10.473452 | 26.17208 | 5.038526 | 6.078827 | 12.060099 | 24.222721 | 1.10879 | -0.183686 | 6.932922 | -0.286294 | 1.594873 | -1.622334 | 0.166667 | 20 | 3 | 6 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 3 | 8 | 4 | 0 | 0 | 0 | 2 | 1.04522 | 74.2108 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | B(CNC(=O)C1=C(ON=C1C2=CC=CC=C2Cl)C)(O)O |
2,814 | 12.257521 | 12.257521 | 0.075925 | -0.905023 | 0.857175 | 349.217 | 335.105 | 348.043233 | 118 | 0 | 0.238183 | -0.350259 | 0.350259 | 0.238183 | 1.130435 | 1.956522 | 2.782609 | 35.496784 | 9.916041 | 2.498577 | -2.367388 | 2.472551 | -2.443621 | 6.314421 | -0.120464 | 2.887682 | 2.039393 | 795.912877 | 16.026733 | 12.182411 | 13.694269 | 11.109027 | 7.349888 | 8.105817 | 5.631963 | 6.475599 | 4.311663 | 4.876348 | 3.38888 | 3.824796 | -1.59 | 274,260.509924 | 14.968115 | 5.49438 | 2.253068 | 143.492841 | 10.053652 | 0 | 5.724986 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 41.400981 | 24.265468 | 33.404312 | 13.151638 | 9.5314 | 34.796446 | 0 | 4.89991 | 0 | 5.724986 | 25.013183 | 63.636739 | 0 | 0 | 5.316789 | 5.687386 | 0 | 23.20188 | 30.503484 | 15.256386 | 0 | 11.126903 | 42.464569 | 10.045267 | 0 | 0 | 41.57 | 5.724986 | 4.794537 | 0 | 12.451936 | 28.884291 | 11.126903 | 0 | 12.132734 | 35.231745 | 5.316789 | 27.938743 | 6.211821 | 12.696126 | 14.263185 | 4.11177 | 1.418452 | -0.075925 | 12.951381 | 0 | 1.395412 | 0 | 0.235294 | 23 | 1 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 3 | 1 | 6 | 1 | 0 | 1 | 1 | 4 | 3.4788 | 89.8387 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 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 | C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl |
2,815 | 9.374506 | 9.374506 | 0.162037 | 0.162037 | 0.674532 | 179.606 | 173.558 | 179.013791 | 60 | 0 | 0.141406 | -0.505665 | 0.505665 | 0.141406 | 1.25 | 2.083333 | 2.833333 | 35.495691 | 10.184653 | 2.019903 | -1.99642 | 2.275434 | -1.782875 | 6.350817 | 0.480143 | 2.122552 | 2.946471 | 387.298091 | 8.552042 | 6.159143 | 6.915072 | 5.787694 | 3.51042 | 3.888385 | 2.466081 | 2.873281 | 1.695165 | 2.024754 | 1.122948 | 1.33844 | -1.28 | 768.36393 | 7.373473 | 2.643788 | 1.00678 | 74.430216 | 5.106527 | 11.266213 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 11.60094 | 24.265468 | 11.583068 | 5.022633 | 5.106527 | 22.503865 | 0 | 4.983979 | 0 | 0 | 0 | 35.484945 | 0 | 5.749512 | 0 | 0 | 5.749512 | 11.60094 | 10.090506 | 0 | 0 | 0 | 30.462312 | 5.022633 | 10.902925 | 0 | 33.12 | 0 | 5.106527 | 0 | 5.749512 | 10.539334 | 5.386224 | 6.066367 | 18.329578 | 6.066367 | 4.983979 | 11.60094 | 0 | 5.877901 | 4.00713 | 10.758827 | 0.546296 | 0.162037 | 6.802191 | 1.623395 | 0 | 0 | 0 | 12 | 1 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 3 | 0 | 0 | 0 | 0 | 2 | 2.5938 | 48.4178 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=CC(=C2N=C1)O)Cl |
2,816 | 6.182651 | 6.182651 | 0.717716 | 0.717716 | 0.869705 | 326.831 | 307.679 | 326.129824 | 118 | 0 | 0.115531 | -0.355039 | 0.355039 | 0.115531 | 1.043478 | 1.826087 | 2.652174 | 35.495692 | 10.213593 | 2.194189 | -2.353311 | 2.300804 | -2.470418 | 6.305993 | 0.205565 | 2.719567 | 1.878771 | 853.565574 | 15.81119 | 13.089484 | 13.845413 | 11.20351 | 7.887311 | 8.265276 | 6.054354 | 6.49079 | 4.431248 | 4.666345 | 3.081378 | 3.253481 | -2.04 | 295,595.179218 | 14.545837 | 5.87076 | 2.799077 | 140.245003 | 15.116608 | 5.820974 | 0 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 23.733674 | 37.379507 | 36.420309 | 16.732003 | 0 | 28.796687 | 0 | 9.799819 | 4.992405 | 0 | 38.543486 | 58.063083 | 0 | 0 | 15.892669 | 11.374773 | 0 | 11.60094 | 43.026517 | 0 | 0 | 0 | 47.456974 | 5.022633 | 5.820974 | 0 | 30.87 | 0 | 0 | 0 | 0 | 0 | 58.973286 | 0 | 0 | 24.265468 | 40.363381 | 16.593345 | 0 | 6.182651 | 9.587875 | 6.442944 | 1.882968 | 1.12358 | 14.092679 | 0 | 4.130872 | 2.167541 | 0.277778 | 23 | 1 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 1 | 5 | 1 | 0 | 1 | 1 | 4 | 2.0299 | 94.4357 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl |
2,817 | 12.15284 | 12.15284 | 0.182324 | -0.182324 | 0.637138 | 342.83 | 323.678 | 342.124739 | 124 | 0 | 0.115857 | -0.632886 | 0.632886 | 0.115857 | 1.166667 | 1.916667 | 2.708333 | 35.495692 | 10.210856 | 2.243934 | -2.458531 | 2.303067 | -2.543154 | 6.305993 | -0.864386 | 2.713 | 1.845544 | 899.475047 | 16.73384 | 13.497733 | 14.253662 | 11.51677 | 8.069886 | 8.44785 | 6.495127 | 6.931563 | 4.613822 | 4.848919 | 3.163027 | 3.33513 | -2.08 | 381,415.295406 | 15.447843 | 5.773028 | 2.861426 | 145.203247 | 20.07029 | 5.820974 | 0 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 23.733674 | 30.331835 | 10.241283 | 49.958701 | 4.646339 | 28.796687 | 0 | 4.89991 | 4.992405 | 0 | 38.543486 | 63.270336 | 0 | 0 | 15.892669 | 11.374773 | 0 | 11.60094 | 42.772946 | 0 | 5.207253 | 0 | 47.456974 | 5.022633 | 5.820974 | 0 | 50.69 | 0 | 5.207253 | 0 | 4.646339 | 31.201659 | 27.771627 | 0 | 7.047672 | 36.398202 | 16.283065 | 16.593345 | -0.182324 | 6.163776 | 7.021547 | 18.302592 | 1.751808 | 0.995432 | 13.739034 | 0 | 2.582261 | 1.736986 | 0.277778 | 24 | 1 | 5 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 1 | 6 | 1 | 0 | 1 | 1 | 4 | 2.0425 | 96.2241 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+]1(CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl)[O-] |
2,818 | 6.160204 | 6.160204 | 0.714877 | 0.714877 | 0.84161 | 312.804 | 295.668 | 312.114174 | 112 | 0 | 0.11553 | -0.355058 | 0.355058 | 0.11553 | 1.045455 | 1.863636 | 2.727273 | 35.495691 | 10.219221 | 2.173582 | -2.315847 | 2.299303 | -2.46457 | 6.30599 | 0.337288 | 2.71928 | 1.93259 | 824.792849 | 14.940947 | 12.142271 | 12.8982 | 10.809663 | 7.514749 | 7.892714 | 5.501078 | 5.937514 | 4.044967 | 4.280064 | 2.939763 | 3.111866 | -2.04 | 208,829.795814 | 13.611107 | 5.629588 | 2.445671 | 133.670089 | 15.533487 | 5.820974 | 0 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 23.733674 | 30.331835 | 36.420309 | 16.732003 | 0 | 28.796687 | 0 | 10.216698 | 4.992405 | 0 | 31.495814 | 58.063083 | 0 | 0 | 21.209458 | 11.374773 | 0 | 11.60094 | 31.078935 | 0 | 0 | 0 | 47.456974 | 5.022633 | 5.820974 | 0 | 39.66 | 0 | 0 | 0 | 0 | 5.022633 | 53.950653 | 0 | 0 | 24.265468 | 33.732588 | 16.593345 | 0 | 6.160204 | 7.180459 | 9.79827 | 1.874275 | 1.11284 | 14.041692 | 0 | 3.943372 | 0 | 0.235294 | 22 | 2 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 2 | 5 | 1 | 0 | 1 | 1 | 4 | 1.6877 | 89.8084 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl |
2,819 | 10.948504 | 10.948504 | 0 | -1.086569 | 0.286415 | 276.119 | 274.103 | 275.987143 | 84 | 0 | 1 | -0.857954 | 1 | 0.857954 | 1.105263 | 1.578947 | 2 | null | null | null | null | null | null | null | null | 2.28656 | 0.000002 | 685.954435 | 12.576986 | 10.076548 | 14.076548 | 8.024076 | 4.269738 | 4.269738 | 3.060897 | 3.060897 | 2.036974 | 2.036974 | 1.299941 | 1.299941 | -0.95 | 6,617.304298 | 18.05 | 6.999371 | 3.535529 | 150.378128 | 10.213055 | 11.632673 | 0 | 0 | 5.687386 | 59.114572 | 20.082275 | 0 | 5.261892 | 0 | 0 | 17.826344 | 6.066367 | 15.956712 | 74.250938 | 16.720788 | 5.261892 | 9.967957 | 0 | 0 | 0 | 27.810504 | 0 | 17.829198 | 69.327627 | 5.687386 | 11.759977 | 0 | 14.891268 | 0 | 21.445431 | 5.563451 | 12.132734 | 0 | 11.033401 | 0 | 138.83 | 22.370674 | 20.327373 | 0 | 75.711425 | 0 | 12.132734 | 0 | 6.069221 | 0 | 9.967957 | 5.261892 | 0 | 0 | 16.603225 | 41.246921 | -0.820141 | -2.146529 | 3.616524 | 0 | 0 | 0 | 0 | 19 | 0 | 8 | 0 | 0 | 0 | 1 | 1 | 2 | 7 | 0 | 10 | 1 | 0 | 0 | 0 | 2 | -6.43512 | 49.7994 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C(=CC2=C1N=C(C(=N2)[O-])[O-])[N+](=O)[O-])C#N.[Na+].[Na+] |
2,820 | 12.722885 | 12.722885 | 0.029116 | -5.57946 | 0.032452 | 967.782 | 919.398 | 967.210172 | 348 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1 | 1.714286 | 2.460317 | 32.166501 | 9.868617 | 2.500633 | -2.295618 | 2.609252 | -2.461781 | 7.994803 | -0.136594 | 3.907357 | 0.987937 | 2,382.351456 | 46.166351 | 33.582271 | 37.082049 | 29.5559 | 18.840441 | 24.516328 | 14.581353 | 19.922315 | 9.270702 | 13.329526 | 6.093291 | 9.600503 | -3.88 | 22,667,576,233,834.61 | 50.124685 | 21.40613 | 14.304811 | 362.011188 | 61.191576 | 36.259886 | 17.692941 | 17.721539 | 0 | 23.468091 | 32.521953 | 28.64708 | 16.072516 | 0 | 32.046576 | 18.05064 | 54.322703 | 25.293938 | 80.484193 | 80.836181 | 0 | 40.45338 | 5.41499 | 57.332884 | 50.087408 | 48.680403 | 0 | 0 | 21.684033 | 5.817863 | 0 | 35.229976 | 140.78086 | 57.118314 | 5.41499 | 32.059649 | 43.116952 | 0 | 22.066803 | 0 | 391.45 | 84.554972 | 57.865458 | 0 | 48.152108 | 18.718432 | 33.688116 | 25.609359 | 0 | 30.462312 | 44.720658 | 19.518025 | 62.320852 | 1.326317 | 91.395597 | 30.521143 | 6.391033 | -0.931646 | 7.881375 | -4.338618 | 1.018941 | -16.418327 | 0.515152 | 63 | 12 | 26 | 0 | 1 | 1 | 1 | 3 | 4 | 19 | 11 | 30 | 24 | 0 | 1 | 1 | 5 | -0.0217 | 221.9705 | 0 | 2 | 2 | 1 | 0 | 5 | 1 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 4 | 4 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | 1 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCC4=CNC5=CC=CC=C54)O |
2,821 | 14.360151 | 14.360151 | 0 | -5.071953 | 0.060128 | 1,329.37 | 1,240.666 | 1,328.564326 | 499 | 1 | 0.472466 | -0.393566 | 0.472466 | 0.393566 | 0.736264 | 1.307692 | 1.89011 | null | null | null | null | null | null | null | null | 1.531777 | 0.000012 | 3,612.387301 | 66.705284 | 53.458244 | 55.393706 | 41.829677 | 30.393922 | 31.889367 | 26.806787 | 28.165536 | 20.206578 | 21.342727 | 15.020422 | 16.167535 | -6.623506 | 4,167,650,099,078,384,000,000 | 71.812121 | 26.770831 | 13.751435 | 538.614 | 64.129222 | 23.850824 | 6.227901 | 41.350258 | 0 | 7.822697 | 62.578874 | 9.549027 | 0 | 0 | 34.618686 | 107.707576 | 136.432986 | 47.177333 | 83.79643 | 83.053097 | 0 | 14.867867 | 99.70321 | 182.972839 | 13.151638 | 63.900304 | 0 | 0 | 39.718793 | 0 | 0 | 7.822697 | 131.960972 | 68.689964 | 59.17906 | 150.297477 | 72.74302 | 0 | 11.033401 | 0 | 460.35 | 137.294115 | 53.233275 | 0 | 93.952592 | 62.117468 | 11.126903 | 13.251057 | 25.338311 | 66.674915 | 10.300767 | 68.155981 | 32.247921 | 0 | 130.822392 | 24.555661 | 36.756819 | -7.521444 | 3.732849 | -4.629881 | 18.996526 | -5.071953 | 0.612903 | 91 | 16 | 27 | 0 | 6 | 6 | 1 | 1 | 2 | 19 | 10 | 29 | 26 | 0 | 1 | 1 | 8 | 3.64354 | 334.108 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 7 | 7 | 0 | 0 | 4 | 6 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 7 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 6 | 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 | 1 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.[Co] |
2,822 | 14.360151 | 14.360151 | 0.037236 | -5.071953 | 0.060126 | 1,270.437 | 1,181.733 | 1,269.631131 | 490 | 0 | 0.472466 | -0.393566 | 0.472466 | 0.393566 | 0.733333 | 1.311111 | 1.9 | 31.204702 | 9.563798 | 2.647665 | -2.452314 | 2.620587 | -2.540727 | 7.469996 | -0.12266 | 1.559203 | 1.199633 | 3,604.444767 | 66.705284 | 53.12491 | 54.019338 | 41.829677 | 30.393922 | 31.889367 | 26.806787 | 28.165536 | 20.206578 | 21.342727 | 15.020422 | 16.167535 | -7.13 | 1,577,315,426,855,603,000,000 | 68.772916 | 25.511897 | 12.913964 | 522.293966 | 64.129222 | 23.850824 | 6.227901 | 41.350258 | 0 | 7.822697 | 62.578874 | 9.549027 | 0 | 0 | 34.618686 | 107.707576 | 119.654188 | 47.177333 | 67.017632 | 83.053097 | 0 | 14.867867 | 99.70321 | 182.972839 | 13.151638 | 63.900304 | 0 | 0 | 39.718793 | 0 | 0 | 7.822697 | 131.960972 | 51.911166 | 59.17906 | 150.297477 | 72.74302 | 0 | 11.033401 | 0 | 460.35 | 137.294115 | 53.233275 | 0 | 77.173794 | 62.117468 | 11.126903 | 13.251057 | 25.338311 | 66.674915 | 10.300767 | 68.155981 | 32.247921 | 0 | 130.822392 | 24.555661 | 36.756819 | -7.521444 | 3.732849 | -4.629881 | 18.996526 | -5.071953 | 0.612903 | 90 | 16 | 27 | 0 | 6 | 6 | 1 | 1 | 2 | 19 | 10 | 28 | 26 | 0 | 1 | 1 | 8 | 3.64604 | 334.108 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 7 | 7 | 0 | 0 | 4 | 6 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 7 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 6 | 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 | 1 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O |
2,823 | 12.419708 | 12.419708 | 0.098494 | -0.406985 | 0.797388 | 317.385 | 294.201 | 317.162708 | 124 | 0 | 0.337922 | -0.465619 | 0.465619 | 0.337922 | 1.217391 | 1.956522 | 2.652174 | 16.556214 | 9.872653 | 2.505939 | -2.404277 | 2.399127 | -2.532665 | 5.893651 | -0.158091 | 2.796376 | 1.781951 | 573.644134 | 16.396977 | 13.604786 | 13.604786 | 11.113392 | 8.260611 | 8.260611 | 6.28731 | 6.28731 | 5.040873 | 5.040873 | 3.869276 | 3.869276 | -1.88 | 214,079.345793 | 15.99463 | 6.705375 | 3.105745 | 136.109015 | 9.473726 | 12.021872 | 0 | 0 | 0 | 11.938611 | 9.694447 | 4.794537 | 0 | 0 | 18.199101 | 38.945787 | 18.504503 | 12.170333 | 19.0628 | 11.938611 | 0 | 4.89991 | 5.917906 | 44.37385 | 13.654554 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 48.680722 | 14.268263 | 5.917906 | 36.544191 | 30.331835 | 0 | 0 | 0 | 55.84 | 12.021872 | 9.589074 | 0 | 17.980451 | 24.632996 | 12.841643 | 0 | 31.189205 | 13.114039 | 4.89991 | 9.473726 | 10.961113 | 0 | 27.030442 | 0 | 0.51517 | -1.017801 | 9.389518 | 2.269155 | 2.140304 | 2.045433 | 0.555556 | 23 | 0 | 5 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 0 | 5 | 4 | 0 | 2 | 2 | 3 | 2.2578 | 84.9585 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 |
2,824 | 12.296709 | 12.296709 | 0.097012 | -0.408467 | 0.797936 | 303.358 | 282.19 | 303.147058 | 118 | 0 | 0.337922 | -0.468646 | 0.468646 | 0.337922 | 1.181818 | 1.909091 | 2.590909 | 16.553656 | 9.872992 | 2.50468 | -2.402803 | 2.39817 | -2.531213 | 5.893586 | -0.155524 | 2.784088 | 1.789653 | 559.037182 | 15.68987 | 12.89768 | 12.89768 | 10.613392 | 7.673077 | 7.673077 | 6.058422 | 6.058422 | 4.955461 | 4.955461 | 3.766875 | 3.766875 | -1.88 | 134,560.524134 | 15.032579 | 6.084897 | 2.60872 | 129.744072 | 9.473726 | 12.021872 | 0 | 0 | 0 | 11.938611 | 9.694447 | 4.794537 | 0 | 0 | 18.199101 | 32.022049 | 18.504503 | 12.673249 | 19.0628 | 11.938611 | 0 | 4.89991 | 5.917906 | 37.450113 | 14.15747 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 49.183638 | 14.268263 | 5.917906 | 29.620454 | 30.331835 | 0 | 0 | 0 | 55.84 | 12.021872 | 9.589074 | 0 | 17.980451 | 18.026114 | 12.841643 | 7.109798 | 24.265468 | 13.114039 | 4.89991 | 9.473726 | 10.624945 | 0 | 26.715762 | 0 | 0.511473 | -1.062102 | 9.361771 | 2.257912 | 0 | 3.423572 | 0.529412 | 22 | 0 | 5 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 0 | 5 | 3 | 0 | 2 | 2 | 3 | 1.8677 | 80.3415 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC |
2,825 | 13.490076 | 13.490076 | 0.202822 | -0.789123 | 0.165915 | 506.602 | 476.362 | 506.220557 | 192 | 0 | 0.232158 | -0.503576 | 0.503576 | 0.232158 | 0.684211 | 1.078947 | 1.447368 | 16.286402 | 9.853719 | 2.376969 | -2.175196 | 2.385422 | -2.222126 | 6.475182 | -0.116428 | 3.492807 | 1.586144 | 1,616.389496 | 27.137099 | 21.89864 | 21.89864 | 18.150775 | 12.587184 | 12.587184 | 10.241232 | 10.241232 | 6.880903 | 6.880903 | 4.825808 | 4.825808 | -4.58 | 393,740,072.93582 | 25.085624 | 9.707312 | 4.385937 | 220.256489 | 20.181012 | 0 | 11.51833 | 11.56649 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 35.430983 | 75.928963 | 45.32644 | 11.146209 | 19.802129 | 44.518549 | 0 | 9.967957 | 0 | 40.536592 | 0 | 105.862275 | 0 | 0 | 0 | 0 | 0 | 0 | 31.747502 | 22.430718 | 0 | 49.948755 | 83.608469 | 0 | 32.952059 | 0 | 106.18 | 23.08482 | 19.802129 | 0 | 11.146209 | 34.740995 | 22.160304 | 11.146209 | 12.393687 | 64.093151 | 22.119997 | 0 | 0 | 0 | 33.191607 | 23.520585 | 6.305172 | -2.923714 | 11.648185 | 8.814522 | 8.110309 | 0 | 0.1875 | 38 | 4 | 6 | 1 | 0 | 1 | 2 | 2 | 4 | 4 | 4 | 6 | 6 | 0 | 0 | 0 | 5 | 7.0568 | 151.979 | 0 | 2 | 2 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=C(C=C5)CC=C(C)C)O)C |
2,826 | 10.554213 | 10.554213 | 0.080556 | -0.538553 | 0.798144 | 299.37 | 278.202 | 299.152144 | 116 | 0 | 0.165481 | -0.492857 | 0.492857 | 0.165481 | 1.363636 | 2.227273 | 3.045455 | 16.534915 | 9.531107 | 2.63683 | -2.56019 | 2.618611 | -2.64315 | 5.616731 | -0.045296 | 2.876124 | 1.822365 | 685.154996 | 15.060113 | 12.951046 | 12.951046 | 10.663869 | 8.102094 | 8.102094 | 7.113245 | 7.113245 | 6.35431 | 6.35431 | 5.388741 | 5.388741 | -1.52 | 226,722.000407 | 12.968359 | 4.059868 | 1.277623 | 129.878939 | 19.480163 | 12.207933 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.218407 | 38.06389 | 22.938189 | 7.109798 | 14.580253 | 0 | 0 | 4.89991 | 5.917906 | 36.506407 | 20.702226 | 35.411677 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 48.958437 | 11.835812 | 5.917906 | 17.547725 | 24.284774 | 0 | 0 | 0 | 41.93 | 6.103966 | 5.106527 | 0 | 11.518957 | 11.959747 | 30.885423 | 11.126903 | 7.109798 | 12.142387 | 24.089969 | 9.473726 | 11.834056 | 0 | 2.472404 | 10.554213 | 2.602963 | 2.089919 | 4.700383 | 5.535755 | 1.05325 | 3.907056 | 0.555556 | 22 | 1 | 4 | 2 | 2 | 4 | 1 | 0 | 1 | 4 | 1 | 4 | 1 | 0 | 1 | 1 | 5 | 1.5011 | 82.4638 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O |
2,827 | 13.334162 | 13.334162 | 0.03461 | -1.981479 | 0.56737 | 439.471 | 418.303 | 439.153206 | 164 | 0 | 0.287373 | -0.507967 | 0.507967 | 0.287373 | 0.818182 | 1.454545 | 2.121212 | 16.323246 | 10.021748 | 2.483839 | -2.231521 | 2.320817 | -2.433617 | 6.472535 | -0.140869 | 3.068555 | 1.54827 | 1,295.62837 | 23.001425 | 17.588647 | 17.588647 | 15.909635 | 10.481091 | 10.481091 | 8.052487 | 8.052487 | 5.609699 | 5.609699 | 3.928513 | 3.928513 | -4.23 | 40,986,069.665562 | 20.660401 | 8.034102 | 4.015409 | 189.858565 | 15.319582 | 11.499024 | 5.83562 | 5.724986 | 5.90718 | 0 | 9.694447 | 9.984809 | 0 | 0 | 42.464569 | 47.525105 | 24.60505 | 11.408724 | 20.114119 | 23.151524 | 0 | 4.89991 | 9.984809 | 18.566629 | 0 | 101.753081 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 43.398962 | 17.63618 | 0 | 16.690354 | 95.047536 | 0 | 5.697039 | 0 | 105.72 | 11.632165 | 20.114119 | 0 | 17.919845 | 29.228617 | 11.126903 | 17.032644 | 42.598157 | 30.331835 | 4.992405 | 4.992405 | 0 | 0 | 23.886073 | 30.391594 | 1.48377 | -0.020952 | 22.553055 | 1.95646 | 0 | 0 | 0.115385 | 33 | 3 | 7 | 0 | 2 | 2 | 3 | 0 | 3 | 6 | 3 | 7 | 5 | 0 | 0 | 0 | 5 | 3.2655 | 124.7064 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 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=C(C=C1)CC2=NC(=CN3C2=NC(C3=O)(CC4=CC=C(C=C4)O)O)C5=CC=C(C=C5)O |
2,828 | 13.239255 | 13.239255 | 0.169986 | -0.169986 | 0.393976 | 423.472 | 402.304 | 423.158292 | 158 | 0 | 0.277962 | -0.507967 | 0.507967 | 0.277962 | 0.78125 | 1.40625 | 2.09375 | 16.256538 | 10.085363 | 2.201484 | -2.131117 | 2.248993 | -2.174369 | 5.609086 | 0.474434 | 3.120715 | 1.633364 | 1,385.567781 | 22.078775 | 17.19422 | 17.19422 | 15.563683 | 10.310271 | 10.310271 | 7.75606 | 7.75606 | 5.458333 | 5.458333 | 3.81045 | 3.81045 | -4.32 | 31,117,268.905457 | 19.632129 | 8.074473 | 3.857263 | 183.977107 | 15.197033 | 17.192952 | 5.817863 | 0 | 5.559267 | 0 | 9.361637 | 4.983979 | 0 | 0 | 42.464569 | 53.088557 | 19.038487 | 11.387856 | 10.213055 | 0 | 0 | 14.535057 | 0 | 12.841643 | 0 | 117.928179 | 0 | 28.574266 | 5.559267 | 0 | 11.499024 | 0 | 24.748111 | 12.841643 | 0 | 22.514759 | 89.854153 | 0 | 17.075242 | 0 | 91.14 | 0 | 15.007592 | 0 | 17.058291 | 24.353434 | 28.07821 | 0 | 59.29488 | 30.331835 | 4.983979 | 4.983979 | 1.589989 | 0 | 21.377581 | 19.161349 | 4.717136 | 0.960381 | 23.640645 | 2.719585 | 0 | 0 | 0.076923 | 32 | 3 | 6 | 0 | 2 | 2 | 3 | 0 | 3 | 5 | 3 | 6 | 5 | 0 | 0 | 0 | 5 | 4.2582 | 122.6323 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=C(C=C5)O |
2,829 | 14.360151 | 14.360151 | 0 | -5.071953 | 0.047362 | 1,355.388 | 1,266.684 | 1,354.567949 | 509 | 1 | 0.472466 | -0.511774 | 0.511774 | 0.472466 | 0.752688 | 1.311828 | 1.88172 | null | null | null | null | null | null | null | null | 1.532968 | 0.000005 | 3,666.744474 | 68.705284 | 54.405457 | 56.34092 | 42.829677 | 30.617529 | 32.112974 | 26.806787 | 28.165536 | 20.206578 | 21.342727 | 15.020422 | 16.167535 | -7.133506 | 3,690,032,768,331,420,000,000,000 | 74.901188 | 28.443127 | 14.588619 | 550.377353 | 75.963251 | 23.850824 | 6.227901 | 41.350258 | 0 | 7.822697 | 62.578874 | 9.549027 | 0 | 0 | 34.618686 | 107.707576 | 136.432986 | 47.177333 | 83.79643 | 83.053097 | 5.261892 | 14.867867 | 99.70321 | 182.972839 | 13.151638 | 70.472441 | 0 | 0 | 39.718793 | 0 | 0 | 7.822697 | 131.960972 | 68.689964 | 71.013089 | 150.297477 | 72.74302 | 0 | 11.033401 | 0 | 484.14 | 137.294115 | 53.233275 | 0 | 93.952592 | 62.117468 | 11.126903 | 13.251057 | 25.338311 | 66.674915 | 10.300767 | 79.99001 | 32.247921 | 0 | 130.822392 | 30.805661 | 36.756819 | -7.521444 | 3.732849 | -4.629881 | 23.746526 | -5.071953 | 0.603175 | 93 | 16 | 28 | 0 | 6 | 6 | 1 | 1 | 2 | 20 | 10 | 30 | 26 | 0 | 1 | 1 | 8 | 3.73991 | 339.076 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 7 | 7 | 0 | 0 | 4 | 7 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 7 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 6 | 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 | 1 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.[C-]#N.[Co] |
2,830 | 12.557214 | 12.557214 | 0.026761 | -0.151025 | 0.871746 | 371.433 | 346.233 | 371.173273 | 144 | 0 | 0.220197 | -0.492704 | 0.492704 | 0.220197 | 0.925926 | 1.62963 | 2.222222 | 16.530506 | 9.953243 | 2.279957 | -2.190432 | 2.49627 | -2.171083 | 5.822135 | 0.324435 | 2.935256 | 2.434729 | 909.903765 | 19.551677 | 16.342206 | 16.342206 | 13.086779 | 8.80815 | 8.80815 | 6.338697 | 6.338697 | 5.068988 | 5.068988 | 3.766624 | 3.766624 | -2.73 | 1,373,597.006337 | 19.043308 | 7.879885 | 3.209793 | 158.578256 | 24.26424 | 0 | 17.248535 | 11.178302 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 54.778771 | 11.605292 | 28.43919 | 18.947452 | 0 | 0 | 5.316789 | 0 | 18.883484 | 35.486862 | 45.615699 | 0 | 34.12495 | 29.693031 | 0 | 22.998047 | 0 | 35.486862 | 6.420822 | 0 | 23.589565 | 29.060005 | 0 | 11.126903 | 0 | 66.02 | 0 | 4.794537 | 0 | 11.470631 | 22.998047 | 35.095449 | 7.109798 | 33.462127 | 19.180406 | 5.316789 | 18.947452 | 22.066329 | 0 | 12.557214 | 3.325196 | 3.679338 | 2.064604 | 7.289716 | 1.641052 | 0 | 8.209884 | 0.380952 | 27 | 1 | 6 | 1 | 0 | 1 | 2 | 0 | 2 | 6 | 1 | 6 | 5 | 0 | 0 | 0 | 3 | 2.9549 | 104.4777 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 4 | 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 | CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
2,831 | 12.642141 | 12.642141 | 0.166711 | -0.332035 | 0.832522 | 399.443 | 374.243 | 399.168188 | 154 | 0 | 0.220216 | -0.492704 | 0.492704 | 0.220216 | 0.965517 | 1.655172 | 2.241379 | 16.530542 | 9.952597 | 2.289399 | -2.192855 | 2.496969 | -2.261989 | 5.830915 | -0.119277 | 2.947695 | 2.414128 | 1,001.39492 | 21.129028 | 17.250455 | 17.250455 | 13.942621 | 9.262274 | 9.262274 | 6.750546 | 6.750546 | 5.098021 | 5.098021 | 3.862065 | 3.862065 | -3.22 | 3,026,041.548516 | 20.512615 | 8.426177 | 3.72177 | 169.10472 | 24.26424 | 0 | 17.248535 | 17.085482 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 6.066367 | 47.731099 | 12.487189 | 34.481031 | 23.741989 | 5.90718 | 0 | 5.316789 | 0 | 25.807221 | 28.43919 | 45.615699 | 0 | 34.12495 | 29.693031 | 0 | 22.998047 | 0 | 34.34637 | 11.215359 | 0 | 30.513303 | 29.060005 | 0 | 11.126903 | 0 | 83.09 | 0 | 9.589074 | 0 | 23.127323 | 35.65363 | 16.690354 | 20.099902 | 27.39576 | 12.132734 | 5.316789 | 18.947452 | 21.995594 | 0 | 24.480585 | 2.964085 | 3.01027 | 1.604915 | 6.569938 | 1.268552 | 1.464264 | 6.141799 | 0.363636 | 29 | 1 | 7 | 1 | 0 | 1 | 2 | 0 | 2 | 6 | 1 | 7 | 5 | 0 | 0 | 0 | 3 | 2.8716 | 109.2347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 4 | 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 | CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
2,832 | 13.941702 | 13.941702 | 0.091122 | -2.239133 | 0.408891 | 509.64 | 466.296 | 509.298867 | 204 | 0 | 0.307007 | -0.457895 | 0.457895 | 0.307007 | 1.194444 | 1.805556 | 2.333333 | 16.623385 | 9.39452 | 2.816955 | -2.708573 | 2.671072 | -2.866005 | 5.922198 | -0.370527 | 2.750344 | 2.29212 | 932.734436 | 27.482763 | 22.920523 | 22.920523 | 16.392354 | 12.683487 | 12.683487 | 12.377467 | 12.377467 | 9.025822 | 9.025822 | 7.267958 | 7.267958 | -1.81 | 25,672,362.292007 | 28.756527 | 9.185193 | 4.119252 | 213.694153 | 29.323553 | 11.705017 | 17.488262 | 0 | 0 | 11.938611 | 14.383612 | 0 | 0 | 6.578936 | 26.847232 | 46.199452 | 31.222212 | 18.125839 | 38.807255 | 17.721856 | 0 | 4.89991 | 16.747887 | 102.340761 | 20.6401 | 12.654956 | 0 | 0 | 0 | 0 | 0 | 0 | 88.589972 | 28.5942 | 16.747887 | 67.22571 | 12.654956 | 0 | 0 | 0 | 122.6 | 69.584794 | 24.596666 | 0 | 12.841643 | 19.3864 | 0 | 19.923495 | 13.847474 | 32.842728 | 6.578936 | 14.210589 | 18.350427 | 0 | 41.260133 | 23.980552 | -7.309576 | -2.428806 | 0 | -1.191097 | 14.243177 | 3.678523 | 0.814815 | 36 | 2 | 9 | 2 | 1 | 3 | 0 | 0 | 0 | 9 | 2 | 9 | 6 | 2 | 1 | 3 | 3 | 2.0225 | 131.8896 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 2 | 3 | 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)OC(=O)CCN(C)C |
2,833 | 14.893528 | 14.893528 | 0.082597 | -5.032669 | 0.019909 | 1,620.87 | 1,517.046 | 1,619.57587 | 614 | 0 | 0.24542 | -0.746957 | 0.746957 | 0.24542 | 0.443396 | 0.811321 | 1.207547 | 32.245504 | 9.939465 | 2.392512 | -2.311958 | 2.154617 | -2.623935 | 7.861226 | -0.137104 | 0.914529 | 4.35195 | 3,506.670795 | 81.088271 | 59.973834 | 64.056317 | 48.973999 | 33.857166 | 41.743917 | 25.796061 | 32.816212 | 16.139005 | 18.927393 | 9.94384 | 11.915528 | -6.56 | 215,837,472,615,625,600,000,000,000 | 97.450056 | 47.387578 | 42.260267 | 616.476364 | 118.045422 | 111.009043 | 0 | 64.978977 | 0 | 0 | 52.739909 | 42.088985 | 0 | 0 | 67.22571 | 109.270726 | 12.965578 | 41.591875 | 127.805698 | 115.569611 | 0 | 85.068618 | 17.753718 | 205.066098 | 68.65248 | 0 | 0 | 0 | 85.068618 | 0 | 0 | 0 | 281.323588 | 103.330543 | 17.753718 | 132.439757 | 0 | 0 | 0 | 0 | 706.71 | 307.209175 | 127.805698 | 0 | 25.180371 | 12.841643 | 20.268296 | 13.847474 | 13.847474 | 13.847474 | 85.068618 | 0 | 172.741911 | 0 | 157.658913 | 58.995707 | 0 | -20.886557 | -18.872347 | -5.880663 | 8.428248 | -24.768545 | 0.807018 | 106 | 18 | 44 | 0 | 1 | 1 | 0 | 0 | 0 | 33 | 18 | 49 | 43 | 0 | 1 | 1 | 1 | -10.1635 | 368.4308 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 11 | 0 | 0 | 0 | 0 | 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)CC |
2,834 | 14.919789 | 14.919789 | 0.088511 | -4.773127 | 0.019911 | 1,625.91 | 1,517.046 | 1,624.612252 | 614 | 0 | 0.277584 | -0.390717 | 0.390717 | 0.277584 | 0.433962 | 0.801887 | 1.198113 | 32.245504 | 9.939465 | 2.394347 | -2.311567 | 2.154684 | -2.623932 | 7.862096 | -0.137104 | 0.914529 | 4.35195 | 3,506.670795 | 81.088271 | 60.168661 | 64.251144 | 48.973999 | 33.936703 | 41.98253 | 25.917245 | 33.179764 | 16.167126 | 19.011755 | 9.963724 | 11.975181 | -6.56 | 215,837,472,615,625,600,000,000,000 | 97.450056 | 47.387578 | 42.260267 | 616.476364 | 95.281672 | 89.80235 | 0 | 64.978977 | 50.590634 | 0 | 75.503658 | 0 | 42.088985 | 0 | 67.22571 | 109.270726 | 12.965578 | 12.207933 | 127.805698 | 115.569611 | 0 | 85.068618 | 17.753718 | 205.066098 | 68.65248 | 0 | 0 | 0 | 85.068618 | 0 | 0 | 0 | 281.323588 | 103.330543 | 17.753718 | 132.439757 | 0 | 0 | 0 | 0 | 692.56 | 294.243597 | 127.805698 | 0 | 32.228043 | 18.759549 | 20.268296 | 13.847474 | 13.847474 | 13.847474 | 85.068618 | 0 | 163.333412 | 0 | 157.930827 | 59.729361 | 0 | -19.903262 | -18.551768 | -5.497096 | 8.849642 | -23.474451 | 0.807018 | 106 | 23 | 44 | 0 | 1 | 1 | 0 | 0 | 0 | 28 | 23 | 49 | 43 | 0 | 1 | 1 | 1 | -8.4505 | 377.6878 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 11 | 0 | 0 | 0 | 0 | 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)CCCCC(C)C)C(C)O)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)C(C)CC |
2,835 | 14.289771 | 14.289771 | 0.10829 | -1.232583 | 0.234929 | 651.805 | 602.413 | 651.363199 | 256 | 0 | 0.325175 | -0.467683 | 0.467683 | 0.325175 | 0.957447 | 1.723404 | 2.446809 | 16.524068 | 9.92721 | 2.410565 | -2.393352 | 2.289664 | -2.623144 | 5.999051 | -0.147467 | 3.44193 | 1.746633 | 1,469.320138 | 34.086847 | 28.010949 | 28.010949 | 22.586156 | 16.968913 | 16.968913 | 12.714966 | 12.714966 | 9.547369 | 9.547369 | 6.494224 | 6.494224 | -4.22 | 21,311,185,819.03386 | 35.630841 | 16.556975 | 8.580386 | 275.866072 | 30.154238 | 36.495365 | 0 | 23.628719 | 0 | 5.969305 | 28.767223 | 0 | 0 | 0 | 58.232778 | 44.088381 | 42.04962 | 7.109798 | 33.504086 | 46.284194 | 0 | 25.417375 | 5.917906 | 115.691548 | 13.654554 | 36.025763 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 76.628355 | 40.048842 | 5.917906 | 96.58472 | 30.462312 | 0 | 10.902925 | 0 | 155.91 | 41.951028 | 28.767223 | 0 | 30.060267 | 74.377706 | 12.841643 | 7.109798 | 27.796587 | 32.903946 | 15.950366 | 4.736863 | 6.55028 | 0 | 81.897808 | 9.434623 | 1.111132 | -2.335913 | 3.374047 | 7.418954 | 5.919615 | 1.29612 | 0.6 | 47 | 3 | 12 | 0 | 2 | 2 | 1 | 1 | 2 | 8 | 3 | 12 | 12 | 0 | 2 | 2 | 4 | 3.3116 | 175.8891 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)CC(=O)OC)CCCCCC(=O)CC |
2,836 | 14.191353 | 14.191353 | 0.179905 | -1.071562 | 0.330591 | 607.796 | 558.404 | 607.37337 | 240 | 0 | 0.247477 | -0.347376 | 0.347376 | 0.247477 | 0.931818 | 1.704545 | 2.431818 | 16.172042 | 9.92721 | 2.409641 | -2.393353 | 2.287656 | -2.623139 | 5.997364 | -0.14746 | 3.417952 | 1.718114 | 1,352.773053 | 31.80239 | 26.694453 | 26.694453 | 21.19231 | 16.50597 | 16.50597 | 12.296948 | 12.296948 | 9.360943 | 9.360943 | 6.421405 | 6.421405 | -3.69 | 5,615,551,721.754061 | 33.207985 | 15.348457 | 7.502474 | 260.226063 | 25.417375 | 29.950608 | 0 | 23.628719 | 0 | 0 | 23.972686 | 0 | 0 | 0 | 58.232778 | 51.012118 | 48.594376 | 0 | 23.972686 | 40.314889 | 0 | 25.417375 | 5.917906 | 122.615285 | 6.544756 | 36.025763 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 63.549252 | 30.517442 | 5.917906 | 103.508457 | 30.462312 | 0 | 10.902925 | 0 | 129.61 | 35.981723 | 23.972686 | 0 | 23.51551 | 57.177894 | 36.586211 | 0 | 4.89991 | 62.72436 | 15.950366 | 0 | 2.034437 | 0 | 69.361229 | 9.79647 | 1.578768 | -1.458947 | 4.250732 | 8.078342 | 8.85897 | 0 | 0.617647 | 44 | 3 | 10 | 0 | 2 | 2 | 1 | 1 | 2 | 6 | 3 | 10 | 11 | 0 | 2 | 2 | 4 | 4.1585 | 169.5471 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)CC)CCCCCC(=O)CC |
2,837 | 14.158304 | 14.158304 | 0.043691 | -1.482853 | 0.319954 | 637.778 | 590.402 | 637.347549 | 250 | 0 | 0.247606 | -0.41708 | 0.41708 | 0.247606 | 0.956522 | 1.717391 | 2.434783 | 16.644301 | 9.927295 | 2.411293 | -2.393335 | 2.237363 | -2.625158 | 5.98087 | -0.147474 | 3.074015 | 1.762767 | 1,504.475609 | 33.37974 | 27.303843 | 27.303843 | 22.102993 | 16.527582 | 16.527582 | 12.348427 | 12.348427 | 9.302183 | 9.302183 | 6.279064 | 6.279064 | -4.22 | 11,670,885,755.837189 | 34.649319 | 15.863819 | 7.764066 | 269.100714 | 25.687864 | 37.060406 | 5.42879 | 23.628719 | 0 | 0 | 28.767223 | 0 | 4.730408 | 0 | 52.166411 | 50.154748 | 24.772624 | 17.276996 | 28.810275 | 40.314889 | 0 | 25.580683 | 5.917906 | 109.146791 | 13.654554 | 46.249091 | 0 | 0 | 26.216745 | 0 | 0 | 0 | 70.822358 | 23.972686 | 5.917906 | 96.58472 | 35.256849 | 0 | 10.902925 | 0 | 155.91 | 47.317693 | 28.767223 | 0 | 34.978828 | 63.42803 | 6.420822 | 22.936958 | 24.265468 | 20.771212 | 15.950366 | 4.837589 | 1.355271 | 0 | 88.560882 | 8.765652 | -0.035112 | -2.239485 | 2.503455 | 6.903882 | 5.928853 | 1.423269 | 0.588235 | 46 | 3 | 12 | 0 | 2 | 2 | 1 | 1 | 2 | 8 | 3 | 12 | 11 | 0 | 2 | 2 | 4 | 2.5572 | 172.6471 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C4C3=O)OC)CCCCCC(=O)CC |
2,838 | 14.19912 | 14.19912 | 0.081309 | -1.402853 | 0.322262 | 635.806 | 586.414 | 635.368284 | 250 | 0 | 0.247603 | -0.347152 | 0.347152 | 0.247603 | 0.913043 | 1.673913 | 2.391304 | 16.172853 | 9.92705 | 2.410754 | -2.393451 | 2.238841 | -2.625109 | 5.98101 | -0.147471 | 3.074015 | 1.762767 | 1,502.06615 | 33.37974 | 27.602701 | 27.602701 | 22.102993 | 16.960094 | 16.960094 | 12.626072 | 12.626072 | 9.556753 | 9.556753 | 6.489482 | 6.489482 | -4.02 | 11,670,885,755.837189 | 34.845559 | 16.001808 | 7.847992 | 270.398073 | 25.417375 | 29.950608 | 5.42879 | 23.628719 | 0 | 0 | 28.767223 | 0 | 0 | 0 | 52.166411 | 57.078485 | 43.077675 | 5.516701 | 23.972686 | 40.314889 | 0 | 25.417375 | 5.917906 | 122.615285 | 6.544756 | 46.249091 | 0 | 0 | 21.379156 | 0 | 0 | 0 | 63.549252 | 30.517442 | 5.917906 | 103.508457 | 35.256849 | 0 | 10.902925 | 0 | 146.68 | 47.317693 | 28.767223 | 0 | 29.592604 | 68.938189 | 12.841643 | 0 | 23.229487 | 44.394783 | 15.950366 | 0 | 1.855271 | 0 | 83.260001 | 9.011715 | 0.39211 | -2.063526 | 3.003039 | 7.281548 | 8.426507 | 0 | 0.6 | 46 | 3 | 11 | 0 | 2 | 2 | 1 | 1 | 2 | 7 | 3 | 11 | 11 | 0 | 2 | 2 | 4 | 3.5187 | 175.8171 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C4C3=O)CC)CCCCCC(=O)CC |
2,839 | 14.138702 | 14.138702 | 0.213485 | -1.168091 | 0.276072 | 611.74 | 566.38 | 611.331899 | 240 | 0 | 0.305002 | -0.468995 | 0.468995 | 0.305002 | 0.977273 | 1.75 | 2.477273 | 16.644552 | 9.927331 | 2.410309 | -2.393279 | 2.282881 | -2.623149 | 5.996821 | -0.14747 | 3.417952 | 1.718114 | 1,357.704945 | 31.80239 | 26.096736 | 26.096736 | 21.19231 | 15.62517 | 15.62517 | 11.703207 | 11.703207 | 8.864991 | 8.864991 | 6.08344 | 6.08344 | -4.09 | 5,615,551,721.754061 | 32.816115 | 15.072719 | 7.335242 | 257.677308 | 30.424727 | 31.277161 | 0 | 23.628719 | 0 | 5.969305 | 23.972686 | 0 | 4.730408 | 0 | 51.30904 | 44.088381 | 23.915254 | 18.823342 | 33.547137 | 40.500949 | 0 | 25.580683 | 5.917906 | 95.802232 | 20.764351 | 36.025763 | 0 | 0 | 20.787954 | 0 | 0 | 0 | 78.118216 | 28.709549 | 5.917906 | 83.240161 | 30.462312 | 0 | 10.902925 | 0 | 148.07 | 35.981723 | 23.972686 | 0 | 30.122392 | 61.536063 | 12.841643 | 18.950003 | 11.096753 | 38.112943 | 15.950366 | 9.574452 | 6.232147 | 0 | 74.437987 | 9.482047 | 1.207453 | -2.214209 | 3.640841 | 6.622975 | 4.241164 | 2.849596 | 0.59375 | 44 | 3 | 12 | 0 | 2 | 2 | 1 | 1 | 2 | 8 | 3 | 12 | 10 | 0 | 2 | 2 | 4 | 2.3909 | 163.0951 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)OC |
2,840 | 14.098399 | 14.098399 | 0.019371 | -1.184122 | 0.30598 | 597.713 | 554.369 | 597.316249 | 234 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1.023256 | 1.790698 | 2.511628 | 16.644505 | 9.927334 | 2.410211 | -2.393277 | 2.282706 | -2.623149 | 5.996782 | -0.147466 | 3.381725 | 1.740728 | 1,341.023203 | 31.095283 | 25.135701 | 25.135701 | 20.654305 | 15.236404 | 15.236404 | 11.520812 | 11.520812 | 8.647062 | 8.647062 | 5.988266 | 5.988266 | -4.09 | 3,223,319,923.67441 | 31.837098 | 14.389418 | 7.286362 | 250.993054 | 30.794392 | 31.277161 | 0 | 23.628719 | 0 | 5.969305 | 23.972686 | 0 | 4.730408 | 0 | 51.30904 | 44.088381 | 23.915254 | 11.713544 | 33.916802 | 40.500949 | 0 | 25.580683 | 5.917906 | 95.802232 | 13.654554 | 36.025763 | 0 | 0 | 20.787954 | 0 | 0 | 0 | 76.114945 | 23.972686 | 5.917906 | 83.240161 | 30.462312 | 0 | 10.902925 | 0 | 159.07 | 47.858208 | 23.972686 | 0 | 24.666729 | 55.115241 | 12.841643 | 11.840205 | 11.096753 | 38.112943 | 15.950366 | 9.944116 | 1.511478 | 0 | 73.616391 | 18.356256 | 1.18079 | -2.888936 | 3.523411 | 5.991632 | 4.210506 | 1.498472 | 0.580645 | 43 | 4 | 12 | 0 | 2 | 2 | 1 | 1 | 2 | 7 | 4 | 12 | 10 | 0 | 2 | 2 | 4 | 2.3025 | 158.7149 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 5 | 4 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)O |
2,841 | 14.146421 | 14.146421 | 0.100389 | -1.518917 | 0.32747 | 627.758 | 581.39 | 627.343212 | 246 | 0 | 0.24748 | -0.417084 | 0.417084 | 0.24748 | 1 | 1.755556 | 2.466667 | 19.144177 | 9.927191 | 2.410565 | -2.393284 | 2.283269 | -2.62315 | 5.99705 | -0.147462 | 3.417894 | 1.70059 | 1,392.816739 | 32.672633 | 26.643802 | 26.643802 | 21.564988 | 16.097041 | 16.097041 | 12.209389 | 12.209389 | 9.123267 | 9.123267 | 6.210163 | 6.210163 | -3.96 | 7,973,117,225.512754 | 33.923517 | 15.356112 | 7.826621 | 263.09424 | 25.687864 | 31.277161 | 11.95492 | 23.628719 | 0 | 0 | 23.972686 | 4.390415 | 4.730408 | 0 | 51.30904 | 51.012118 | 23.915254 | 11.713544 | 33.20069 | 40.314889 | 0 | 25.580683 | 5.917906 | 108.897645 | 13.654554 | 36.025763 | 0 | 0 | 20.787954 | 4.390415 | 0 | 0 | 76.994033 | 23.972686 | 5.917906 | 90.163899 | 30.462312 | 0 | 10.902925 | 0 | 138.84 | 53.843823 | 28.363101 | 0 | 24.666729 | 55.115241 | 12.841643 | 18.763942 | 11.096753 | 38.112943 | 15.950366 | 4.837589 | 14.777291 | 0 | 74.626515 | 9.395275 | 1.16793 | -2.501839 | 3.46151 | 4.496852 | 5.41386 | 1.49594 | 0.606061 | 45 | 3 | 11 | 0 | 2 | 2 | 1 | 1 | 2 | 7 | 3 | 12 | 11 | 0 | 2 | 2 | 4 | 3.145 | 166.6561 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)C(C)F |
2,842 | 14.124211 | 14.124211 | 0.12701 | -1.187604 | 0.154482 | 612.728 | 568.376 | 612.327148 | 240 | 0 | 0.24748 | -0.417084 | 0.417084 | 0.24748 | 1.045455 | 1.818182 | 2.545455 | 16.644525 | 9.927319 | 2.410287 | -2.39328 | 2.282757 | -2.62315 | 5.996868 | -0.147462 | 3.417952 | 1.718114 | 1,360.224725 | 31.80239 | 25.635701 | 25.635701 | 21.19231 | 15.486404 | 15.486404 | 11.662054 | 11.662054 | 8.784959 | 8.784959 | 6.053499 | 6.053499 | -4.13 | 5,615,551,721.754061 | 32.776936 | 15.04522 | 7.318605 | 256.496955 | 25.687864 | 31.277161 | 0 | 29.535899 | 0 | 0 | 29.179939 | 5.480097 | 4.730408 | 0 | 51.30904 | 44.088381 | 23.915254 | 11.713544 | 34.017528 | 40.438824 | 0 | 31.06078 | 5.917906 | 95.802232 | 13.654554 | 36.025763 | 0 | 0 | 26.268051 | 0 | 0 | 0 | 76.153545 | 23.972686 | 5.917906 | 83.240161 | 30.462312 | 0 | 10.902925 | 0 | 171.1 | 47.796082 | 23.972686 | 0 | 24.666729 | 55.115241 | 12.841643 | 11.840205 | 16.57685 | 38.112943 | 15.950366 | 10.044842 | 1.511558 | 0 | 74.201455 | 18.139696 | 2.781276 | -2.501761 | 3.510409 | 6.151212 | 4.207853 | 1.498303 | 0.580645 | 44 | 5 | 13 | 0 | 2 | 2 | 1 | 1 | 2 | 8 | 5 | 13 | 10 | 0 | 2 | 2 | 4 | 1.7233 | 161.0083 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)NO |
2,843 | 14.148393 | 14.148393 | 0.066906 | -1.147126 | 0.344293 | 627.808 | 582.448 | 627.309055 | 240 | 0 | 0.24748 | -0.417084 | 0.417084 | 0.24748 | 1.022727 | 1.795455 | 2.522727 | 32.166573 | 9.92749 | 2.410225 | -2.393282 | 2.283215 | -2.623151 | 8.130727 | -0.147459 | 3.399379 | 1.709375 | 1,361.846655 | 31.80239 | 26.096736 | 26.913232 | 21.154305 | 15.652043 | 16.637642 | 11.717117 | 12.988956 | 8.706083 | 9.605408 | 6.03 | 6.665919 | -3.54 | 5,244,154,084.863879 | 33.354973 | 15.452207 | 7.747972 | 262.686872 | 25.687864 | 31.277161 | 5.115277 | 23.628719 | 0 | 0 | 23.972686 | 0 | 4.730408 | 0 | 63.070925 | 44.088381 | 30.171023 | 11.713544 | 28.810275 | 51.408806 | 0 | 25.580683 | 5.917906 | 96.305148 | 19.407408 | 36.025763 | 0 | 0 | 20.787954 | 0 | 0 | 11.761885 | 75.907243 | 23.972686 | 5.917906 | 83.743077 | 30.462312 | 0 | 10.902925 | 0 | 138.84 | 35.981723 | 23.972686 | 0 | 22.847542 | 48.930572 | 31.199987 | 30.525827 | 11.096753 | 38.112943 | 15.950366 | 4.837589 | 1.535889 | 1.270708 | 74.254967 | 9.63102 | 1.23616 | -1.117661 | 3.778976 | 6.916717 | 5.809668 | 1.516889 | 0.59375 | 44 | 3 | 11 | 0 | 2 | 2 | 1 | 1 | 2 | 8 | 3 | 12 | 10 | 0 | 2 | 2 | 4 | 3.1075 | 169.6011 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCSC(=O)C |
2,844 | 14.437156 | 14.437156 | 0.184975 | -1.083573 | 0.292249 | 662.876 | 608.444 | 662.415569 | 262 | 0 | 0.247477 | -0.342515 | 0.342515 | 0.247477 | 0.875 | 1.625 | 2.375 | 16.17209 | 9.92721 | 2.410946 | -2.393366 | 2.295432 | -2.623147 | 5.997486 | -0.14746 | 3.752713 | 1.506424 | 1,465.249502 | 34.208167 | 28.970093 | 28.970093 | 23.209948 | 18.247546 | 18.247546 | 13.947282 | 13.947282 | 10.571298 | 10.571298 | 7.416294 | 7.416294 | -3.73 | 58,985,830,911.219765 | 35.573674 | 16.587907 | 8.275938 | 284.074892 | 25.417375 | 29.950608 | 0 | 23.628719 | 0 | 0 | 28.872596 | 0 | 0 | 0 | 58.232778 | 70.019537 | 42.04962 | 6.668691 | 23.972686 | 40.314889 | 0 | 30.317285 | 5.917906 | 128.657126 | 19.634269 | 36.025763 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 81.538675 | 30.641377 | 5.917906 | 109.426363 | 30.462312 | 0 | 10.902925 | 0 | 132.85 | 35.981723 | 23.972686 | 0 | 23.51551 | 57.301829 | 62.517367 | 0 | 4.89991 | 51.233523 | 25.417375 | 0 | 2.136937 | 0 | 72.532665 | 9.943582 | 1.617422 | -1.435432 | 4.371094 | 10.447849 | 8.885882 | 0 | 0.648649 | 48 | 3 | 11 | 0 | 3 | 3 | 1 | 1 | 2 | 7 | 3 | 11 | 12 | 0 | 3 | 3 | 5 | 4.1919 | 184.6801 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)CN5CCCC5)CCCCCC(=O)CC |
2,845 | 14.767472 | 14.767472 | 0.186897 | -1.256149 | 0.173808 | 715.892 | 662.468 | 715.394499 | 280 | 0 | 0.247502 | -0.496601 | 0.496601 | 0.247502 | 0.884615 | 1.615385 | 2.307692 | 16.475774 | 9.919511 | 2.415428 | -2.393939 | 2.383601 | -2.623343 | 6.02122 | -0.147456 | 3.557454 | 1.621519 | 1,747.515468 | 37.362868 | 31.011329 | 31.011329 | 25.090488 | 18.66895 | 18.66895 | 13.969942 | 13.969942 | 10.564882 | 10.564882 | 7.281778 | 7.281778 | -4.87 | 320,403,711,022.4444 | 38.363018 | 17.568026 | 8.593561 | 305.300276 | 35.30798 | 41.449632 | 0 | 23.628719 | 0 | 0 | 23.972686 | 0 | 0 | 0 | 58.232778 | 56.221115 | 47.482595 | 19.913523 | 33.446412 | 40.314889 | 0 | 25.834254 | 5.917906 | 109.146791 | 20.764351 | 48.028021 | 0 | 22.756403 | 25.424092 | 0 | 11.499024 | 0 | 78.185726 | 23.972686 | 5.917906 | 96.58472 | 42.464569 | 0 | 22.160304 | 0 | 158.93 | 35.981723 | 23.972686 | 0 | 23.51551 | 91.617408 | 18.358344 | 0 | 25.185872 | 57.169414 | 20.934344 | 9.473726 | 11.142809 | 0 | 74.521255 | 9.759565 | 2.463148 | -0.719568 | 8.999557 | 5.799694 | 6.088648 | 3.11156 | 0.525 | 52 | 4 | 12 | 0 | 2 | 2 | 2 | 1 | 3 | 7 | 4 | 12 | 13 | 0 | 2 | 2 | 5 | 5.3494 | 198.7738 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=C(NC4=CC=CC=C43)C5=CC(=CC(=C5)OC)OC)CCCCCC(=O)CC |
2,846 | 14.06122 | 14.06122 | 0.189382 | -1.259612 | 0.335094 | 626.198 | 581.846 | 625.303097 | 238 | 0 | 0.247511 | -0.342515 | 0.342515 | 0.247511 | 1 | 1.772727 | 2.522727 | 35.495693 | 9.927629 | 2.409772 | -2.393809 | 2.307985 | -2.623376 | 6.360084 | -0.147466 | 3.039217 | 1.708961 | 1,383.591385 | 31.80239 | 25.86531 | 26.621239 | 21.154305 | 15.921617 | 16.299582 | 11.954014 | 12.331979 | 8.937535 | 9.359353 | 5.978899 | 6.296609 | -3.53 | 4,690,246,916.039846 | 33.364773 | 15.459131 | 7.752267 | 263.599961 | 20.850276 | 29.950608 | 0 | 23.628719 | 0 | 0 | 28.956664 | 0 | 0 | 0 | 69.833718 | 44.088381 | 36.532919 | 10.539334 | 23.972686 | 51.915829 | 0 | 25.834254 | 5.917906 | 109.146791 | 6.544756 | 41.048397 | 0 | 0 | 15.950366 | 0 | 0 | 11.60094 | 63.966131 | 23.972686 | 5.917906 | 96.58472 | 30.462312 | 5.022633 | 10.902925 | 0 | 137.57 | 35.981723 | 23.972686 | 0 | 28.538144 | 74.377706 | 12.841643 | 6.196844 | 17.032644 | 32.903946 | 20.934344 | 11.60094 | 0 | 6.831073 | 73.455225 | 9.568714 | 0.929873 | -1.826278 | 3.400606 | 7.366962 | 6.051603 | 0 | 0.575758 | 44 | 3 | 10 | 0 | 2 | 2 | 1 | 1 | 2 | 6 | 3 | 11 | 10 | 0 | 2 | 2 | 4 | 4.3855 | 168.6881 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=C(C4=CC=CC=C4N=C3)Cl)CCCCCC(=O)CC |
2,847 | 14.584128 | 14.584128 | 0.203693 | -1.153661 | 0.293145 | 674.887 | 620.455 | 674.415569 | 266 | 0 | 0.247537 | -0.370645 | 0.370645 | 0.247537 | 0.877551 | 1.632653 | 2.387755 | 16.172097 | 9.923612 | 2.414134 | -2.397161 | 2.35612 | -2.623752 | 6.007625 | -0.147464 | 3.134181 | 1.556786 | 1,506.716517 | 34.915274 | 29.470093 | 29.470093 | 23.726784 | 18.588697 | 18.588697 | 14.036347 | 14.036347 | 10.648467 | 10.648467 | 7.478436 | 7.478436 | -4.02 | 77,712,352,997.72621 | 36.265389 | 17.074251 | 8.591634 | 289.875408 | 25.750185 | 29.950608 | 0 | 23.628719 | 0 | 0 | 28.956664 | 0 | 0 | 0 | 58.232778 | 63.350846 | 49.622432 | 11.204087 | 23.972686 | 46.002275 | 0 | 25.834254 | 5.917906 | 128.409256 | 24.534179 | 36.025763 | 0 | 0 | 20.850276 | 5.687386 | 0 | 0 | 77.055644 | 23.972686 | 5.917906 | 115.847185 | 30.462312 | 0 | 10.902925 | 0 | 140.81 | 35.981723 | 23.972686 | 0 | 23.51551 | 57.053959 | 68.204754 | 0 | 11.096753 | 45.03668 | 20.850276 | 4.983979 | 0 | 0 | 77.574546 | 9.9973 | 2.223706 | -1.53485 | 4.177459 | 10.925744 | 7.802762 | 0 | 0.631579 | 49 | 3 | 11 | 0 | 3 | 3 | 1 | 1 | 2 | 7 | 3 | 11 | 11 | 0 | 3 | 3 | 5 | 4.7224 | 189.7421 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=C(C4=CC=CC=C4N=C3)N5CCCCC5)CCCCCC(=O)CC |
2,848 | 14.019228 | 14.019228 | 0.141207 | -0.981292 | 0.161094 | 591.709 | 550.381 | 591.305684 | 230 | 0 | 0.245676 | -0.342515 | 0.342515 | 0.245676 | 0.744186 | 1.325581 | 1.976744 | 16.467006 | 9.959502 | 2.390811 | -2.383129 | 2.208419 | -2.632665 | 5.974656 | -0.146351 | 3.028737 | 1.607407 | 1,257.409299 | 30.605873 | 24.296747 | 24.296747 | 20.850576 | 15.078007 | 15.078007 | 11.240495 | 11.240495 | 8.055713 | 8.055713 | 5.725089 | 5.725089 | -4.25 | 3,663,497,840.174949 | 31.680546 | 15.830692 | 9.115973 | 251.290842 | 20.850276 | 24.167363 | 0 | 29.535899 | 0 | 0 | 29.179939 | 5.480097 | 0 | 0 | 73.505314 | 43.231011 | 25.807221 | 0 | 29.179939 | 29.535899 | 0 | 26.330372 | 0 | 88.37558 | 6.544756 | 71.790574 | 0 | 0 | 21.430462 | 0 | 0 | 0 | 70.355181 | 36.814329 | 0 | 62.493476 | 60.663671 | 0 | 0 | 0 | 156.94 | 47.796082 | 23.972686 | 0 | 31.590466 | 32.228043 | 23.968546 | 0 | 10.380006 | 60.663671 | 15.950366 | 5.207253 | 0 | 0 | 68.007266 | 17.371 | 3.302753 | -2.147678 | 15.113887 | 4.468537 | 0.384235 | 0 | 0.46875 | 43 | 5 | 11 | 0 | 2 | 2 | 2 | 0 | 2 | 6 | 5 | 11 | 10 | 0 | 2 | 2 | 4 | 1.7768 | 158.4503 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | C1CCN2C(C1)C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)NO |
2,849 | 13.871862 | 13.871862 | 0.13921 | -0.99122 | 0.148932 | 587.718 | 542.358 | 587.331899 | 232 | 0 | 0.245607 | -0.496768 | 0.496768 | 0.245607 | 1 | 1.690476 | 2.357143 | 16.468904 | 9.928202 | 2.402816 | -2.393541 | 2.224344 | -2.638552 | 5.974536 | -0.14742 | 3.007776 | 1.898333 | 1,096.023668 | 30.647689 | 24.818244 | 24.818244 | 20.175473 | 14.954617 | 14.954617 | 11.223865 | 11.223865 | 8.251506 | 8.251506 | 5.465857 | 5.465857 | -3.67 | 1,398,448,604.906382 | 32.839638 | 16.094128 | 8.912678 | 246.807062 | 25.587138 | 29.916875 | 0 | 29.535899 | 0 | 0 | 29.179939 | 5.480097 | 0 | 0 | 45.242673 | 55.7182 | 19.3864 | 7.109798 | 33.916802 | 29.535899 | 0 | 26.330372 | 5.917906 | 102.223054 | 13.654554 | 29.82892 | 0 | 5.749512 | 26.167325 | 0 | 5.749512 | 0 | 77.464979 | 30.393508 | 5.917906 | 77.19832 | 24.265468 | 0 | 0 | 0 | 166.17 | 41.888903 | 23.972686 | 0 | 36.99473 | 44.398376 | 18.405095 | 0 | 29.622538 | 25.980209 | 15.950366 | 9.944116 | 5.230375 | 0 | 67.694734 | 17.344059 | 2.384788 | -1.642463 | 3.676117 | 4.847963 | 4.237958 | 1.559802 | 0.633333 | 42 | 5 | 12 | 0 | 2 | 2 | 1 | 0 | 1 | 7 | 5 | 12 | 11 | 0 | 2 | 2 | 3 | 1.5888 | 154.3113 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)CCCCCC(=O)NO |
2,850 | 13.86645 | 13.86645 | 0.141207 | -0.979234 | 0.163207 | 577.682 | 538.37 | 577.290034 | 224 | 0 | 0.245676 | -0.342515 | 0.342515 | 0.245676 | 0.761905 | 1.333333 | 1.97619 | 16.467005 | 9.997304 | 2.401998 | -2.322525 | 2.21066 | -2.614974 | 5.976026 | -0.143091 | 3.496591 | 1.587251 | 1,240.891958 | 29.898766 | 23.58964 | 23.58964 | 20.350576 | 14.578007 | 14.578007 | 10.886941 | 10.886941 | 7.805713 | 7.805713 | 5.560235 | 5.560235 | -4.25 | 2,718,357,519.945636 | 30.702689 | 15.111922 | 8.385749 | 244.9259 | 20.850276 | 24.167363 | 0 | 29.535899 | 0 | 0 | 29.179939 | 5.480097 | 0 | 0 | 73.505314 | 36.810189 | 25.807221 | 0 | 29.179939 | 29.535899 | 0 | 26.330372 | 0 | 81.954758 | 6.544756 | 71.790574 | 0 | 0 | 21.430462 | 0 | 0 | 0 | 70.355181 | 36.814329 | 0 | 56.072654 | 60.663671 | 0 | 0 | 0 | 156.94 | 47.796082 | 23.972686 | 0 | 31.590466 | 38.648865 | 11.126903 | 4.89991 | 5.480097 | 60.663671 | 15.950366 | 5.207253 | 0 | 0 | 67.506597 | 17.290468 | 3.29367 | -2.167206 | 15.092502 | 3.599735 | 0.384235 | 0 | 0.451613 | 42 | 5 | 11 | 0 | 2 | 2 | 2 | 0 | 2 | 6 | 5 | 11 | 10 | 0 | 2 | 2 | 4 | 1.3867 | 153.8333 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)NO |
2,851 | 13.612489 | 13.612489 | 0.149026 | -1.335217 | 0.193378 | 515.611 | 478.315 | 515.274384 | 202 | 0 | 0.245676 | -0.342515 | 0.342515 | 0.245676 | 1.027027 | 1.756757 | 2.459459 | 16.467 | 9.979253 | 2.417148 | -2.343404 | 2.213395 | -2.642616 | 5.987045 | -0.144071 | 3.362865 | 1.797297 | 998.431198 | 27.001425 | 21.418432 | 21.418432 | 17.618229 | 12.828172 | 12.828172 | 10.215169 | 10.215169 | 6.882273 | 6.882273 | 4.747083 | 4.747083 | -3.47 | 136,327,600.349373 | 28.106791 | 12.665823 | 7.512422 | 216.233748 | 20.850276 | 23.664448 | 0 | 29.535899 | 0 | 0 | 29.179939 | 5.480097 | 0 | 0 | 43.173479 | 45.094212 | 19.3864 | 0 | 29.179939 | 29.535899 | 0 | 26.330372 | 0 | 88.878495 | 6.544756 | 35.895287 | 0 | 0 | 21.430462 | 0 | 0 | 0 | 69.852266 | 30.393508 | 0 | 64.356677 | 30.331835 | 0 | 0 | 0 | 156.94 | 47.293167 | 23.972686 | 0 | 18.748823 | 45.069686 | 5.563451 | 4.89991 | 19.327571 | 30.331835 | 15.950366 | 5.207253 | 0 | 0 | 66.045917 | 16.973053 | 1.113881 | -2.184569 | 6.81801 | 3.47632 | 3.507388 | 0 | 0.576923 | 37 | 5 | 11 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 5 | 11 | 8 | 0 | 2 | 2 | 3 | 0.554 | 133.9783 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 0 | 0 | 0 | 2 | 0 | CC1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCCCC(=O)NO)CC3=CC=CC=C3)C |
2,852 | 12.437436 | 12.437436 | 0.076388 | -0.593243 | 0.69539 | 390.52 | 356.248 | 390.240624 | 156 | 0 | 0.308431 | -0.462188 | 0.462188 | 0.308431 | 1.392857 | 2.178571 | 2.892857 | 16.549846 | 9.662957 | 2.404596 | -2.420056 | 2.437968 | -2.404994 | 5.7192 | -0.161815 | 2.656665 | 1.698859 | 636.903941 | 20.258784 | 17.303457 | 17.303457 | 13.384249 | 10.848814 | 10.848814 | 8.756848 | 8.756848 | 6.685137 | 6.685137 | 4.802377 | 4.802377 | -1.62 | 1,710,815.283371 | 21.097609 | 9.251803 | 4.857264 | 167.715646 | 14.580253 | 12.207933 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 38.999272 | 49.513025 | 12.338728 | 18.442694 | 24.169328 | 11.938611 | 0 | 0 | 23.671624 | 84.028862 | 0 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 0 | 35.357037 | 19.0628 | 23.671624 | 65.716963 | 23.801165 | 0 | 0 | 0 | 72.83 | 6.103966 | 14.695602 | 0 | 42.403177 | 18.256634 | 32.104108 | 5.573105 | 0 | 13.847474 | 25.151798 | 9.473726 | 11.418518 | 0 | 24.070393 | 9.864284 | 1.274977 | 0.425724 | 0 | 10.640949 | 6.138488 | 0 | 0.73913 | 28 | 1 | 5 | 2 | 1 | 3 | 0 | 0 | 0 | 5 | 1 | 5 | 6 | 0 | 1 | 1 | 3 | 3.9495 | 106.2908 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O |
2,853 | 6.100422 | 6.100422 | 0.735593 | 0.735593 | 0.263979 | 519.73 | 474.37 | 519.346092 | 206 | 0 | 0.125434 | -0.496465 | 0.496465 | 0.125434 | 0.5 | 0.894737 | 1.263158 | 16.471332 | 9.919012 | 2.170414 | -2.191269 | 2.342787 | -2.118758 | 5.522293 | 0.40018 | 2.936875 | 2.053457 | 1,080.176995 | 27.329852 | 24.000401 | 24.000401 | 18.557436 | 13.503419 | 13.503419 | 9.653927 | 9.653927 | 6.949134 | 6.949134 | 4.965259 | 4.965259 | -3.06 | 273,942,580.453093 | 29.495298 | 15.375565 | 7.968358 | 228.645003 | 30.160955 | 17.248535 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.398202 | 111.116645 | 12.841643 | 21.329393 | 14.210589 | 0 | 0 | 15.950366 | 0 | 32.104108 | 62.106678 | 87.475097 | 0 | 17.248535 | 30.160955 | 0 | 17.248535 | 0 | 62.106678 | 32.104108 | 0 | 38.94416 | 48.530937 | 0 | 0 | 0 | 63.78 | 0 | 0 | 0 | 0 | 0 | 68.986913 | 38.94416 | 21.329393 | 21.143016 | 64.481302 | 14.210589 | 17.618646 | 0 | 0 | 9.777235 | 8.564657 | 2.741903 | 17.589036 | 4.362785 | 2.790446 | 11.22196 | 0.4375 | 38 | 3 | 6 | 0 | 0 | 0 | 3 | 0 | 3 | 6 | 3 | 6 | 16 | 0 | 0 | 0 | 3 | 4.1797 | 157.4861 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CNCCC1=CC(=C(C=C1)OC)CC2=CC(=CC(=C2OC)CC3=C(C=CC(=C3)CCNC)OC)CCNC |
2,854 | 9.012813 | 9.012813 | 0.00188 | 0.00188 | 0.6349 | 346.822 | 327.67 | 346.130887 | 126 | 0 | 0.226378 | -0.394544 | 0.394544 | 0.226378 | 1.291667 | 2.125 | 2.833333 | 35.495692 | 10.286556 | 2.147104 | -2.115157 | 2.264653 | -2.107217 | 6.304046 | 0.310533 | 2.971076 | 2.065987 | 847.69996 | 17.104084 | 13.492348 | 14.248277 | 11.579719 | 7.701069 | 8.079033 | 5.599352 | 6.035788 | 3.460036 | 3.695133 | 2.331308 | 2.521595 | -2.38 | 355,450.624512 | 16.476813 | 7.022492 | 3.41664 | 144.270173 | 20.307204 | 0 | 16.981741 | 5.948339 | 0 | 0 | 0 | 4.983979 | 9.967957 | 0 | 17.667307 | 32.046576 | 23.296617 | 12.934202 | 5.106527 | 40.218406 | 0 | 19.519035 | 0 | 19.889315 | 23.785216 | 35.615422 | 0 | 0 | 10.633577 | 17.453588 | 0 | 11.60094 | 37.777201 | 0 | 0 | 19.889315 | 30.592788 | 5.022633 | 11.163878 | 0 | 87.89 | 0 | 0 | 0 | 12.648723 | 28.850292 | 11.334563 | 0 | 6.32732 | 28.832568 | 39.432987 | 16.707467 | 1.976479 | 6.042162 | 13.432671 | 15.892095 | 2.220275 | 1.01906 | 7.606684 | 1.752964 | 4.502054 | 0 | 0.3125 | 24 | 3 | 7 | 0 | 0 | 0 | 1 | 2 | 3 | 7 | 3 | 8 | 6 | 0 | 0 | 0 | 3 | 3.2084 | 96.0182 | 0 | 1 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)N1C=NC2=C(N=C(N=C21)NCCO)NC3=CC(=CC=C3)Cl |
2,855 | 5.706147 | 5.706147 | 0.56316 | 0.56316 | 0.648824 | 388.265 | 370.121 | 387.058239 | 124 | 0 | 0.162844 | -0.489963 | 0.489963 | 0.162844 | 1 | 1.75 | 2.458333 | 79.918731 | 10.167209 | 2.117222 | -2.13667 | 2.346862 | -2.006121 | 9.103014 | 0.288177 | 2.564018 | 2.060292 | 854.786639 | 16.940947 | 13.544554 | 15.13055 | 11.70704 | 7.778473 | 8.571472 | 5.039741 | 5.955416 | 3.387861 | 3.881112 | 2.403206 | 2.802444 | -2.34 | 333,460.834602 | 16.515419 | 7.486261 | 3.591198 | 148.713727 | 14.790515 | 12.145183 | 11.499024 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 21.996311 | 38.112943 | 21.612697 | 18.730465 | 9.473726 | 38.338118 | 0 | 9.967957 | 0 | 13.847474 | 18.530553 | 47.198242 | 0 | 11.499024 | 14.790515 | 11.505249 | 11.499024 | 15.929944 | 23.181721 | 0 | 0 | 13.847474 | 47.198242 | 0 | 10.902925 | 0 | 56.27 | 0 | 0 | 0 | 0 | 24.712788 | 26.880894 | 0 | 6.32732 | 50.245677 | 31.21469 | 9.473726 | 12.365203 | 3.474887 | 8.724086 | 4.2101 | 1.741314 | 2.11111 | 11.726048 | 1.540405 | 5.023513 | 0 | 0.222222 | 24 | 1 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 1 | 6 | 6 | 0 | 0 | 0 | 3 | 4.9333 | 99.3007 | 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 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OCC |
2,856 | 13.903982 | 13.903982 | 0.037359 | -1.992686 | 0.112162 | 864.083 | 790.499 | 863.503106 | 346 | 0 | 0.404457 | -0.493197 | 0.493197 | 0.404457 | 1.081967 | 1.754098 | 2.327869 | 16.708152 | 9.78271 | 2.518314 | -2.491234 | 2.425717 | -2.584022 | 5.873022 | -0.337429 | 3.193386 | 2.044054 | 1,641.354786 | 45.929628 | 38.017786 | 38.017786 | 28.615755 | 21.426414 | 21.426414 | 17.145583 | 17.145583 | 12.405108 | 12.405108 | 8.640064 | 8.640064 | -3.54 | 3,992,084,083,546.297 | 51.808087 | 23.23112 | 13.479012 | 361.435455 | 64.424345 | 0 | 29.699434 | 5.759165 | 0 | 12.062545 | 0 | 9.589074 | 0 | 0 | 83.068733 | 58.606538 | 42.431173 | 56.94736 | 68.279752 | 12.062545 | 0 | 0 | 41.241104 | 155.829527 | 14.219595 | 70.955844 | 0 | 0 | 5.733667 | 4.794537 | 0 | 0 | 112.723646 | 37.952578 | 35.507436 | 94.920658 | 70.955844 | 0 | 0 | 0 | 225.92 | 84.807226 | 35.121711 | 0 | 53.790762 | 18.414748 | 5.573105 | 20.295615 | 58.075049 | 47.618443 | 0 | 38.891708 | 41.090858 | 0 | 25.32081 | 57.969018 | 6.740736 | -6.229594 | 0 | 3.764999 | 18.025535 | 2.734305 | 0.695652 | 61 | 7 | 15 | 0 | 3 | 3 | 0 | 0 | 0 | 14 | 6 | 15 | 11 | 0 | 2 | 2 | 3 | 5.4583 | 227.6534 | 0 | 5 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | CCC1C(C(CC(=CC=CC(=C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O |
2,857 | 9.129954 | 9.129954 | 0.496852 | -1.297454 | 0.288851 | 162.141 | 152.061 | 162.052823 | 64 | 0 | 0.115403 | -0.387498 | 0.387498 | 0.115403 | 0.636364 | 1 | 1.363636 | 16.624529 | 9.898174 | 2.591828 | -2.282421 | 2.366127 | -2.533009 | 5.07416 | -0.121231 | 2.756235 | 2.129778 | 154.355578 | 8.171208 | 5.661204 | 5.661204 | 5.125898 | 3.5042 | 3.5042 | 3.027684 | 3.027684 | 2.2844 | 2.2844 | 1.47847 | 1.47847 | -0.2 | 636.690335 | 7.449239 | 2.147216 | 0.895727 | 62.84278 | 25.162973 | 36.623798 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.162973 | 0 | 0 | 0 | 0 | 36.623798 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 57.049908 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 0 | 93.45 | 36.623798 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.162973 | 4.823148 | 0 | 0 | 36.407315 | 0 | 0 | 0 | -5.730463 | 0 | 0 | 1 | 11 | 4 | 5 | 1 | 1 | 2 | 0 | 0 | 0 | 5 | 4 | 5 | 0 | 1 | 1 | 2 | 2 | -2.789 | 32.6882 | 0 | 4 | 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 | 1 | 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 | C1(C(C(C2C(C1O)O2)O)O)O |
2,858 | 2.741337 | 2.741337 | 0.519093 | 0.519093 | 0.622177 | 356.598 | 316.278 | 356.319149 | 146 | 0 | 0.012681 | -0.306131 | 0.306131 | 0.012681 | 1.038462 | 1.807692 | 2.576923 | 15.180293 | 9.46839 | 2.634345 | -2.581574 | 2.682181 | -2.519927 | 5.264189 | -0.04302 | 3.084167 | 1.449153 | 609.331901 | 18.26722 | 17.79984 | 17.79984 | 12.365663 | 11.428269 | 11.428269 | 11.231007 | 11.231007 | 10.412469 | 10.412469 | 8.884395 | 8.884395 | -0.34 | 1,254,784.284369 | 17.737831 | 5.830131 | 2.179509 | 160.933828 | 9.799819 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.572862 | 113.934931 | 18.628438 | 0 | 0 | 0 | 0 | 9.799819 | 34.501605 | 77.297729 | 27.687772 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 49.571273 | 0 | 34.501605 | 65.214047 | 11.649125 | 0 | 0 | 0 | 6.48 | 0 | 0 | 0 | 0 | 10.829981 | 35.755306 | 57.911329 | 0 | 5.573105 | 50.86633 | 0 | 0 | 0 | 5.17157 | 0 | 3.036526 | 3.957651 | 1.595704 | 14.392421 | 6.564162 | 6.948633 | 0.916667 | 26 | 0 | 2 | 4 | 1 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 3 | 1 | 4 | 5 | 4.8096 | 109.086 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1C |
2,859 | 15.097718 | 15.097718 | 0.088946 | -1.368557 | 0.092957 | 953.097 | 896.649 | 952.382263 | 362 | 0 | 0.237796 | -0.506621 | 0.506621 | 0.237796 | 0.464789 | 0.816901 | 1.211268 | 16.509927 | 9.771846 | 2.44641 | -2.330108 | 2.446903 | -2.439316 | 6.71741 | -0.1105 | 3.302281 | 1.282772 | 3,466.526656 | 51.05902 | 41.471557 | 41.471557 | 33.555275 | 24.012235 | 24.012235 | 20.576393 | 20.576393 | 14.013123 | 14.013123 | 10.231775 | 10.231775 | -7.66 | 2,098,158,450,109,125.2 | 48.366587 | 17.631711 | 8.302742 | 411.447312 | 24.423644 | 45.550712 | 11.56649 | 23.13298 | 0 | 0 | 28.767223 | 0 | 0 | 0 | 53.175434 | 155.464827 | 60.153909 | 11.146209 | 53.190867 | 74.846187 | 0 | 0 | 0 | 117.641717 | 0 | 138.955097 | 0 | 28.747559 | 24.647889 | 0 | 28.747559 | 0 | 61.715677 | 9.589074 | 0 | 158.960874 | 89.573637 | 0 | 40.146718 | 0 | 170.57 | 84.585155 | 29.391204 | 9.589074 | 61.215633 | 37.85362 | 23.140135 | 30.331835 | 42.522488 | 62.313635 | 18.22806 | 14.210589 | 19.290321 | 0 | 88.834002 | 23.646845 | -0.817576 | -7.750285 | 8.7744 | 20.573265 | 17.699028 | 0 | 0.3 | 71 | 2 | 11 | 2 | 3 | 5 | 4 | 0 | 4 | 11 | 2 | 11 | 9 | 0 | 0 | 0 | 9 | 10.5811 | 273.7596 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 9 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC1(C=CC2=C(O1)C=CC3=C2C(=O)C(=O)C(=C4C(=C5C(=O)C6=C(C7=C(C=C6)OC(C=C7)(C)CCC=C(C)C)C(=O)C5=O)C(=C8C(=C4O)C=CC9=C8C=CC(O9)(C)CCC=C(C)C)O)C3=O)C)C |
2,860 | 12.961818 | 12.961818 | 0.04649 | -1.434638 | 0.191758 | 550.645 | 508.309 | 550.277798 | 218 | 0 | 0.330661 | -0.45798 | 0.45798 | 0.330661 | 0.974359 | 1.717949 | 2.410256 | 16.706394 | 9.414259 | 2.712883 | -2.649495 | 2.700183 | -2.687943 | 5.850076 | -0.31671 | 3.446449 | 1.222838 | 1,047.085657 | 27.957455 | 22.69923 | 22.69923 | 18.388432 | 14.52455 | 14.52455 | 13.422345 | 13.422345 | 11.965539 | 11.965539 | 9.749107 | 9.749107 | -1.4 | 577,857,989.264067 | 27.754334 | 9.306185 | 3.784502 | 227.867889 | 44.537763 | 31.204942 | 6.290027 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 6.923737 | 81.617133 | 17.911832 | 28.825025 | 49.3323 | 12.255466 | 0 | 0 | 28.583699 | 119.646829 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 92.406945 | 23.799663 | 28.583699 | 71.634869 | 11.649125 | 0 | 0 | 0 | 162.98 | 58.841941 | 35.121711 | 0 | 36.750727 | 44.945751 | 18.280087 | 0 | 12.999757 | 0 | 6.923737 | 14.210589 | 16.856221 | 0 | 24.751653 | 55.027093 | -2.856037 | -0.615629 | 0 | 0.689041 | 3.980991 | 0 | 0.862069 | 39 | 5 | 10 | 4 | 2 | 6 | 0 | 0 | 0 | 10 | 5 | 10 | 4 | 4 | 1 | 5 | 6 | 0.75 | 134.797 | 0 | 5 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O |
2,861 | 13.474536 | 13.474536 | 0.062483 | -1.645537 | 0.728839 | 402.487 | 372.247 | 402.204239 | 158 | 0 | 0.302566 | -0.457742 | 0.457742 | 0.302566 | 1.172414 | 1.896552 | 2.586207 | 16.535986 | 9.455658 | 2.680253 | -2.572726 | 2.661324 | -2.606097 | 5.946002 | -0.17309 | 2.914543 | 1.664596 | 827.224695 | 21.18987 | 17.45471 | 17.45471 | 13.526347 | 10.684315 | 10.684315 | 10.002988 | 10.002988 | 8.674413 | 8.674413 | 7.13214 | 7.13214 | -1.82 | 2,615,370.761021 | 20.452682 | 6.592039 | 2.781689 | 170.608917 | 9.84339 | 11.384296 | 12.390127 | 5.783245 | 0 | 5.969305 | 19.178149 | 0 | 0 | 0 | 19.420579 | 55.430931 | 31.098277 | 0 | 29.021539 | 23.31904 | 0 | 0 | 28.583699 | 71.318014 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 40.6335 | 23.915012 | 28.583699 | 65.716963 | 11.649125 | 0 | 0 | 0 | 97.74 | 29.375473 | 24.284676 | 0 | 41.15602 | 25.683286 | 18.414748 | 6.923737 | 6.07602 | 6.923737 | 6.923737 | 4.736863 | 4.863452 | 0 | 49.37497 | 11.417426 | -1.679289 | -0.811118 | 0 | 5.658657 | 4.759235 | 0 | 0.73913 | 29 | 1 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 1 | 6 | 3 | 3 | 0 | 3 | 4 | 2.5606 | 103.6898 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 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 | 3 | 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 | CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O |
2,862 | 12.879774 | 12.879774 | 0.055497 | -1.201023 | 0.06748 | 584.75 | 536.366 | 584.334918 | 232 | 0 | 0.330835 | -0.454948 | 0.454948 | 0.330835 | 1.119048 | 1.833333 | 2.47619 | 16.783889 | 9.446403 | 2.709801 | -2.600996 | 2.669313 | -2.627265 | 5.821667 | -0.254224 | 3.212474 | 2.025876 | 1,118.575763 | 31.078775 | 25.804223 | 25.804223 | 19.892174 | 15.137472 | 15.137472 | 12.14124 | 12.14124 | 9.392071 | 9.392071 | 7.023764 | 7.023764 | -2.97 | 955,808,528.883846 | 33.531128 | 14.470951 | 7.143924 | 250.049813 | 19.317116 | 6.103966 | 0 | 12.580053 | 0 | 17.907916 | 14.325937 | 4.794537 | 0 | 0 | 76.647911 | 61.851752 | 25.496599 | 11.518957 | 38.437591 | 17.907916 | 0 | 0 | 22.665793 | 110.773245 | 0 | 60.760201 | 0 | 0 | 0 | 0 | 0 | 0 | 47.802429 | 33.331063 | 22.665793 | 85.985259 | 60.760201 | 0 | 0 | 0 | 108.36 | 53.525883 | 19.490139 | 0 | 11.835812 | 31.256391 | 24.835569 | 26.344316 | 18.22806 | 12.15204 | 33.929083 | 18.947452 | 23.259928 | 0 | 37.23412 | 11.802606 | -0.253746 | -1.974861 | 0 | 12.87823 | 16.887057 | 0 | 0.617647 | 42 | 1 | 8 | 2 | 1 | 3 | 0 | 0 | 0 | 8 | 1 | 8 | 13 | 1 | 1 | 2 | 3 | 6.2616 | 159.5838 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 2 | 0 | CCCCCC=CC=CC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C |
2,863 | 13.332916 | 13.332916 | 0.082787 | -1.171834 | 0.073937 | 588.782 | 536.366 | 588.366219 | 236 | 0 | 0.30559 | -0.461137 | 0.461137 | 0.30559 | 1.02381 | 1.666667 | 2.285714 | 16.784552 | 9.445737 | 2.720043 | -2.60477 | 2.674468 | -2.634509 | 5.699625 | -0.257439 | 3.205053 | 1.995155 | 1,032.559296 | 31.078775 | 26.323249 | 26.323249 | 19.892174 | 15.794102 | 15.794102 | 12.784223 | 12.784223 | 9.916737 | 9.916737 | 7.504472 | 7.504472 | -2.45 | 944,765,615.123104 | 34.044989 | 14.825726 | 7.361233 | 251.429019 | 19.317116 | 11.518957 | 0 | 12.580053 | 0 | 17.907916 | 19.120475 | 0 | 0 | 0 | 84.103137 | 55.430931 | 25.841401 | 6.103966 | 38.437591 | 17.907916 | 0 | 0 | 22.665793 | 136.456532 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 47.802429 | 33.331063 | 22.665793 | 111.668545 | 36.456121 | 0 | 0 | 0 | 108.36 | 42.141587 | 19.490139 | 0 | 23.220108 | 31.256391 | 31.256391 | 39.530761 | 12.15204 | 0 | 33.929083 | 18.947452 | 23.8841 | 0 | 37.85644 | 11.121061 | -0.106363 | -1.670393 | 0 | 9.694649 | 17.053839 | 0 | 0.735294 | 42 | 1 | 8 | 2 | 1 | 3 | 0 | 0 | 0 | 8 | 1 | 8 | 15 | 1 | 1 | 2 | 3 | 6.7096 | 159.7718 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 5 | 0 | CCCCCCCCCC(=O)OC1CC(C(C2C13C(OC(C3=CC(C2)O)OC(=O)C)OC(=O)C)(C)CCC(=C)C=C)C |
2,864 | 12.375016 | 12.375016 | 0.1989 | -0.568495 | 0.772957 | 354.45 | 328.242 | 354.194343 | 138 | 0 | 0.311086 | -0.468713 | 0.468713 | 0.311086 | 1.307692 | 2.153846 | 3 | 16.525239 | 9.646027 | 2.490732 | -2.504604 | 2.488032 | -2.528563 | 5.847461 | -0.159778 | 3.049337 | 1.522484 | 844.893811 | 17.836134 | 15.149717 | 15.149717 | 12.669035 | 9.764845 | 9.764845 | 8.176824 | 8.176824 | 7.021976 | 7.021976 | 5.803663 | 5.803663 | -1.85 | 1,806,939.757029 | 16.332863 | 6.100099 | 2.334348 | 152.878117 | 14.827369 | 0 | 0 | 0 | 0 | 5.969305 | 9.694447 | 0 | 0 | 0 | 18.199101 | 49.148917 | 29.686366 | 25.173511 | 14.637928 | 16.87223 | 0 | 9.883888 | 17.753718 | 37.829094 | 20.19931 | 35.522848 | 0 | 0 | 0 | 0 | 0 | 0 | 47.262998 | 15.952222 | 17.753718 | 36.561685 | 24.265468 | 0 | 10.902925 | 0 | 65.56 | 6.103966 | 9.901065 | 0 | 17.805117 | 18.380568 | 32.351978 | 29.270102 | 0 | 0 | 34.149357 | 4.736863 | 5.042282 | 0 | 18.622896 | 11.823777 | 3.95882 | 0.054144 | 8.830939 | 3.136652 | 2.095765 | 1.434726 | 0.571429 | 26 | 2 | 5 | 1 | 2 | 3 | 1 | 1 | 2 | 4 | 2 | 5 | 1 | 1 | 1 | 2 | 5 | 2.6471 | 98.6605 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 6 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O |
2,865 | 12.384663 | 12.384663 | 0.3643 | -0.672603 | 0.346255 | 408.255 | 394.143 | 407.026939 | 128 | 0 | 0.295882 | -0.360532 | 0.360532 | 0.295882 | 0.961538 | 1.769231 | 2.653846 | 79.918731 | 10.097058 | 2.182298 | -1.986725 | 2.228142 | -2.261079 | 9.103024 | -0.115622 | 3.246372 | 1.506144 | 1,170.209028 | 18.095647 | 13.545314 | 15.131311 | 12.63103 | 7.977999 | 8.770997 | 5.817776 | 6.733451 | 4.193211 | 4.686463 | 2.913135 | 3.27422 | -3.12 | 1,532,401.186676 | 16.353929 | 6.64796 | 2.951076 | 156.780767 | 15.284746 | 0 | 0 | 0 | 11.690425 | 0 | 9.589074 | 0 | 0 | 0 | 40.195412 | 24.275121 | 50.435663 | 5.563451 | 9.589074 | 55.502239 | 0 | 15.284746 | 0 | 0 | 0 | 76.657834 | 0 | 0 | 5.316789 | 0 | 0 | 15.929944 | 21.658382 | 4.794537 | 0 | 15.92144 | 65.530931 | 0 | 27.88187 | 0 | 77.75 | 11.690425 | 9.589074 | 0 | 0 | 5.563451 | 31.842021 | 6.199955 | 12.272864 | 48.661413 | 31.21469 | 0 | 0.986119 | 3.430199 | 30.734325 | 4.308044 | 3.097364 | -1.246717 | 13.285956 | 6.654708 | 0 | 0 | 0 | 26 | 3 | 5 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 3 | 6 | 4 | 0 | 0 | 0 | 4 | 4.3815 | 105.8046 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NC=CC3=CNC4=C3C=CC(=C4)Br |
2,866 | 12.352394 | 12.352394 | 0.369069 | -0.665885 | 0.394888 | 329.359 | 314.239 | 329.116427 | 122 | 0 | 0.295882 | -0.360564 | 0.360564 | 0.295882 | 0.84 | 1.48 | 2.28 | 16.181614 | 10.097066 | 2.181959 | -1.985058 | 2.191852 | -2.261078 | 6.447036 | -0.115622 | 3.252975 | 1.508685 | 1,118.098906 | 17.225404 | 13.2447 | 13.2447 | 12.237183 | 7.878333 | 7.878333 | 5.673454 | 5.673454 | 4.138661 | 4.138661 | 2.886227 | 2.886227 | -3.6 | 1,094,388.486799 | 14.958721 | 6.126707 | 2.718972 | 142.913219 | 15.284746 | 0 | 0 | 0 | 11.690425 | 0 | 9.589074 | 0 | 0 | 0 | 36.398202 | 18.208754 | 45.962943 | 5.563451 | 9.589074 | 39.572295 | 0 | 15.284746 | 0 | 0 | 0 | 78.251482 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 21.658382 | 4.794537 | 0 | 15.92144 | 67.124579 | 0 | 27.88187 | 0 | 77.75 | 11.690425 | 9.589074 | 0 | 0 | 5.563451 | 27.369301 | 6.199955 | 12.272864 | 54.72778 | 15.284746 | 0 | 0 | 0 | 30.652069 | 4.332518 | 3.153118 | -1.234379 | 15.254713 | 6.675294 | 0 | 0 | 0 | 25 | 3 | 5 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 3 | 5 | 4 | 0 | 0 | 0 | 4 | 3.619 | 98.1046 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C(=CN2)C=CNC(=O)C(=O)C3=CNC4=CC=CC=C43 |
2,867 | 12.420519 | 12.420519 | 0.025325 | -0.753227 | 0.293529 | 424.254 | 410.142 | 423.021853 | 134 | 0 | 0.295882 | -0.505752 | 0.505752 | 0.295882 | 1.074074 | 1.925926 | 2.777778 | 79.918731 | 10.09074 | 2.19473 | -1.99418 | 2.262267 | -2.261106 | 9.103025 | -0.115622 | 3.259205 | 1.52743 | 1,219.899044 | 18.965891 | 13.915177 | 15.501174 | 13.041714 | 8.118272 | 8.911271 | 5.971891 | 6.887567 | 4.297445 | 4.790697 | 2.973526 | 3.334611 | -3.32 | 2,233,226.965161 | 17.111818 | 6.770462 | 3.128568 | 161.575 | 20.391273 | 5.749512 | 0 | 0 | 11.690425 | 0 | 9.589074 | 0 | 0 | 0 | 28.062678 | 30.341488 | 44.918962 | 11.080152 | 14.695602 | 55.502239 | 0 | 15.284746 | 0 | 0 | 0 | 70.591467 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 15.929944 | 26.764909 | 4.794537 | 0 | 15.92144 | 59.464564 | 0 | 27.88187 | 0 | 97.98 | 11.690425 | 14.695602 | 0 | 11.312963 | 10.902925 | 20.939096 | 18.463166 | 18.208754 | 24.395945 | 31.21469 | 0 | 0.950048 | 3.435412 | 30.596353 | 13.788416 | 2.491949 | -1.410151 | 10.657094 | 6.407545 | 0 | 0 | 0 | 27 | 4 | 6 | 0 | 0 | 0 | 2 | 2 | 4 | 3 | 4 | 7 | 4 | 0 | 0 | 0 | 4 | 4.0871 | 107.4694 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 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 | C1=CC2=C(C(=C1)O)NC=C2C(=O)C(=O)NC=CC3=CNC4=C3C=C(C=C4)Br |
2,868 | 13.689427 | 13.689427 | 0.086328 | -1.509441 | 0.037098 | 1,092.165 | 1,026.645 | 1,091.437546 | 420 | 0 | 0.359782 | -0.487133 | 0.487133 | 0.359782 | 0.759494 | 1.379747 | 2 | 16.719574 | 9.703954 | 2.542782 | -2.474894 | 2.434021 | -2.645917 | 5.98884 | -0.304707 | 4.267515 | 0.817146 | 3,403.300591 | 56.989741 | 45.609127 | 45.609127 | 37.367489 | 25.727518 | 25.727518 | 21.621897 | 21.621897 | 15.006416 | 15.006416 | 10.823718 | 10.823718 | -7.76 | 125,479,446,710,503,650 | 55.976273 | 21.816031 | 11.154551 | 453.270199 | 78.110622 | 76.058432 | 18.311899 | 12.197206 | 5.90718 | 23.533502 | 9.589074 | 19.178149 | 0 | 0 | 19.913841 | 125.523264 | 54.738243 | 12.021872 | 76.497795 | 46.378906 | 0 | 20.268724 | 5.41499 | 142.236783 | 19.536384 | 127.501168 | 0 | 17.248535 | 30.469752 | 5.687386 | 17.248535 | 0 | 129.767544 | 46.115032 | 40.033676 | 104.786279 | 70.005835 | 0 | 10.969244 | 0 | 301.29 | 101.423535 | 38.980278 | 0 | 52.692857 | 45.373815 | 11.387856 | 26.482806 | 96.997097 | 13.847474 | 25.585513 | 42.312055 | 53.258546 | 0 | 88.951171 | 28.868295 | 1.82278 | -2.492571 | 13.60364 | -7.130785 | 15.873141 | 2.912449 | 0.438596 | 79 | 7 | 22 | 1 | 2 | 3 | 2 | 4 | 6 | 17 | 7 | 22 | 15 | 1 | 1 | 2 | 9 | 5.6547 | 282.3246 | 0 | 2 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 3 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC=C(N1)C(=O)OC2C(C(CC(C2OC)(C)C)OC3=C(C4=C(CC(C(=O)O4)NC(=O)C5=C(C(=CN5)CC(=O)NC6=CC7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)C)C=C3)C)O |
2,869 | 11.652882 | 11.652882 | 0.078627 | -2.865017 | 0.559336 | 362.771 | 346.643 | 362.014459 | 120 | 0 | 0.380047 | -0.423983 | 0.423983 | 0.380047 | 1.272727 | 1.909091 | 2.5 | 35.495693 | 10.128486 | 2.214612 | -2.206597 | 2.495495 | -2.033592 | 8.072977 | 0.217636 | 2.447682 | 2.432021 | 778.632238 | 16.328063 | 12.420932 | 14.887785 | 10.397996 | 6.715373 | 9.649376 | 4.360517 | 7.673522 | 2.859829 | 5.736946 | 1.90499 | 4.120183 | -0.91 | 66,212.243147 | 17.443958 | 7.109718 | 3.700077 | 137.927947 | 8.940898 | 16.355165 | 0 | 0 | 0 | 12.344194 | 9.047494 | 4.794537 | 0 | 0 | 11.60094 | 38.467397 | 23.259447 | 13.213764 | 17.988392 | 41.095648 | 0 | 0 | 0 | 20.771212 | 13.213764 | 39.20531 | 0 | 5.749512 | 10.149333 | 0 | 5.749512 | 18.319547 | 13.213764 | 20.85435 | 6.923737 | 19.410926 | 27.410789 | 5.022633 | 10.969244 | 0 | 57.9 | 12.344194 | 4.794537 | 0 | 5.022633 | 30.109747 | 5.386224 | 0 | 25.122838 | 13.847474 | 0 | 41.396188 | 21.705829 | 11.204931 | 11.652882 | 0.812952 | 0.449378 | 0.419079 | 5.05187 | 0 | 3.286411 | 0 | 0.357143 | 22 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 6 | 0 | 8 | 6 | 0 | 0 | 0 | 2 | 4.43112 | 90.396 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C |
2,870 | 14.021769 | 14.021769 | 0.306515 | -1.651457 | 0.356652 | 567.038 | 535.79 | 566.181979 | 210 | 0 | 0.326311 | -0.481161 | 0.481161 | 0.326311 | 1.025 | 1.725 | 2.4 | 35.495692 | 9.92594 | 2.395773 | -2.311245 | 2.423086 | -2.472938 | 6.303965 | -0.147687 | 2.969242 | 1.812836 | 1,460.682856 | 29.189505 | 22.387721 | 23.14365 | 18.835226 | 12.817472 | 13.195436 | 11.021645 | 11.458081 | 6.525795 | 6.760892 | 4.858618 | 5.03916 | -3.95 | 425,254,931.849281 | 29.04285 | 11.6542 | 6.603264 | 236.234584 | 25.166616 | 18.249774 | 0 | 5.90718 | 5.90718 | 11.938611 | 14.383612 | 4.794537 | 0 | 0 | 74.836721 | 39.949992 | 22.818227 | 12.841643 | 34.128066 | 51.813745 | 0 | 5.316789 | 5.41499 | 51.862628 | 11.444666 | 76.813207 | 0 | 0 | 10.216698 | 5.687386 | 0 | 11.60094 | 52.656588 | 23.915012 | 5.41499 | 50.843724 | 60.663671 | 5.022633 | 10.772448 | 0 | 133.24 | 54.844387 | 24.284676 | 0 | 5.41499 | 22.818227 | 16.3359 | 0 | 23.099011 | 63.235781 | 5.316789 | 21.44433 | 6.463462 | 6.440625 | 51.250852 | 22.95815 | 1.693507 | -4.159303 | 17.030813 | -3.399939 | 6.24961 | 0 | 0.333333 | 40 | 3 | 9 | 0 | 1 | 1 | 3 | 0 | 3 | 5 | 3 | 10 | 8 | 0 | 0 | 0 | 4 | 4.7947 | 150.3603 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC(CC(=O)O)C(=O)O)C3=CC=CC4=CC=CC=C43 |
2,871 | 12.97225 | 12.97225 | 0.15299 | -0.917193 | 0.564614 | 425.872 | 405.712 | 425.114234 | 154 | 0 | 0.309613 | -0.480928 | 0.480928 | 0.309613 | 1.133333 | 1.866667 | 2.566667 | 35.495692 | 9.969291 | 2.384132 | -2.384742 | 2.211078 | -2.588263 | 6.308901 | -0.15314 | 3.096999 | 1.52596 | 1,106.027954 | 21.250348 | 15.96931 | 16.725239 | 14.401887 | 9.551415 | 9.92938 | 7.408737 | 7.845173 | 5.255949 | 5.491046 | 3.546795 | 3.727338 | -3.32 | 5,794,286.13171 | 19.973219 | 8.198229 | 4.159662 | 177.18479 | 20.307204 | 11.735769 | 0 | 5.90718 | 5.90718 | 5.969305 | 14.383612 | 0 | 0 | 0 | 41.932775 | 29.82892 | 35.435893 | 5.917906 | 19.490139 | 40.28753 | 0 | 15.200677 | 5.917906 | 12.462662 | 13.089513 | 70.877316 | 0 | 0 | 5.316789 | 0 | 0 | 11.60094 | 51.905434 | 16.009896 | 5.917906 | 16.051917 | 54.597304 | 5.022633 | 10.902925 | 0 | 102.5 | 23.836232 | 14.383612 | 0 | 18.996693 | 17.137383 | 16.466376 | 4.89991 | 24.265468 | 30.331835 | 10.300767 | 16.707467 | 0 | 6.008516 | 41.405687 | 13.23954 | 1.988487 | -2.170664 | 15.522347 | 0.311218 | 0.305979 | 0 | 0.227273 | 30 | 3 | 7 | 0 | 1 | 1 | 2 | 1 | 3 | 3 | 3 | 8 | 6 | 0 | 1 | 1 | 4 | 2.7054 | 112.4147 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(CN1C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)C(=O)O |
2,872 | 13.289236 | 13.289236 | 0.218768 | -0.816478 | 0.565343 | 443.906 | 420.722 | 443.141197 | 162 | 0 | 0.26789 | -0.392991 | 0.392991 | 0.26789 | 1.16129 | 1.870968 | 2.580645 | 35.495692 | 10.017564 | 2.293204 | -2.323954 | 2.204429 | -2.518026 | 6.308884 | -0.134784 | 3.17981 | 1.548897 | 1,091.144694 | 21.957455 | 16.775889 | 17.531818 | 14.88505 | 10.192874 | 10.570838 | 7.827683 | 8.264118 | 5.560075 | 5.795172 | 3.824721 | 4.005264 | -2.9 | 12,591,182.947709 | 21.336546 | 9.076057 | 5.057833 | 183.553746 | 20.307204 | 17.55299 | 0 | 5.90718 | 5.90718 | 0 | 9.589074 | 4.390415 | 0 | 0 | 23.733674 | 54.803297 | 35.435893 | 6.103966 | 19.086017 | 34.318224 | 0 | 15.200677 | 0 | 31.408272 | 13.089513 | 70.62817 | 0 | 0 | 5.316789 | 4.390415 | 0 | 11.60094 | 52.040095 | 11.215359 | 5.817221 | 28.89356 | 48.530937 | 5.022633 | 10.902925 | 0 | 85.43 | 18.052987 | 19.086017 | 0 | 18.145222 | 36.647717 | 16.466376 | 12.132734 | 41.298112 | 0 | 10.300767 | 11.60094 | 13.289236 | 6.021937 | 30.839076 | 13.924483 | 1.823834 | -0.994467 | 12.010931 | 0.833629 | 0.862451 | 0 | 0.304348 | 31 | 3 | 6 | 0 | 1 | 1 | 2 | 1 | 3 | 3 | 3 | 8 | 5 | 0 | 1 | 1 | 4 | 3.2848 | 116.4877 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCC1O)C(=O)C(CC2=CC=C(C=C2)F)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl |
2,873 | 13.014974 | 13.014974 | 0.220366 | -4.172536 | 0.688643 | 251.273 | 232.121 | 251.1333 | 100 | 0 | 0.377012 | -0.476733 | 0.476733 | 0.377012 | 1.352941 | 1.882353 | 2.352941 | 19.285747 | 9.830179 | 2.492498 | -2.287162 | 2.297035 | -2.517513 | 5.757444 | -0.184179 | 2.285723 | 2.505627 | 267.442158 | 13.052042 | 9.610646 | 9.610646 | 7.853078 | 5.902229 | 5.902229 | 4.776549 | 4.776549 | 3.392399 | 3.392399 | 2.332014 | 2.332014 | -0.75 | 4,635.446073 | 14.311538 | 5.728668 | 3.605526 | 98.803792 | 15.946722 | 6.103966 | 0 | 0 | 0 | 11.891834 | 0 | 4.794537 | 8.78083 | 0 | 32.104108 | 12.338728 | 6.041841 | 0 | 23.788422 | 5.969305 | 0 | 0 | 11.651574 | 56.593266 | 0 | 0 | 0 | 0 | 5.733667 | 8.78083 | 0 | 0 | 34.250696 | 4.794537 | 5.917906 | 38.52493 | 0 | 0 | 0 | 0 | 83.55 | 24.037642 | 18.681895 | 0 | 12.338728 | 0 | 32.104108 | 0 | 0 | 0 | 0 | 10.840195 | 26.029949 | 0 | 10.293602 | 17.591562 | 5.478636 | -6.281713 | -1.190556 | 2.995187 | 0 | 0 | 0.909091 | 17 | 4 | 4 | 1 | 0 | 1 | 0 | 0 | 0 | 3 | 3 | 6 | 5 | 1 | 0 | 1 | 1 | 1.3649 | 57.757 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1CCC(CC1)CC(C(C(C(=O)O)(F)F)O)N |
2,874 | 12.16601 | 12.16601 | 0.009361 | -0.114676 | 0.889282 | 248.303 | 236.207 | 248.050715 | 88 | 0 | 0.199992 | -0.395505 | 0.395505 | 0.199992 | 1.117647 | 1.705882 | 2.294118 | 32.166557 | 9.900293 | 2.288822 | -2.174923 | 2.31749 | -2.192948 | 8.036491 | 0.098135 | 2.361435 | 2.465487 | 517.150789 | 12.413849 | 9.395573 | 10.21207 | 8.163902 | 5.294626 | 6.280224 | 3.730025 | 4.835196 | 2.641418 | 3.808373 | 1.798352 | 2.644019 | -1.39 | 8,220.155257 | 12.077139 | 4.854835 | 2.056569 | 103.530952 | 5.106527 | 0 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 11.761885 | 24.265468 | 6.923737 | 22.452861 | 11.512018 | 14.695602 | 23.328375 | 0 | 0 | 0 | 6.923737 | 12.359736 | 45.870612 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 29.032753 | 0 | 0 | 27.639715 | 34.743709 | 0 | 0 | 0 | 54.37 | 0 | 9.589074 | 0 | 18.173372 | 27.357998 | 0 | 11.761885 | 31.189205 | 0 | 0 | 5.106527 | 0 | 1.240163 | 24.676611 | 8.790935 | 1.415776 | 0.213159 | 6.84347 | 0 | 1.653219 | 0 | 0.230769 | 17 | 1 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 4 | 1 | 4 | 3 | 0 | 0 | 0 | 2 | 2.0651 | 67.3468 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=O)C2=CC=CC=C2C1=O)SCCO |
2,875 | 11.558911 | 11.558911 | 0.205946 | 0.205946 | 0.863864 | 258.321 | 240.177 | 258.136828 | 100 | 0 | 0.22262 | -0.496743 | 0.496743 | 0.22262 | 1.473684 | 2.315789 | 3.052632 | 16.465299 | 10.107809 | 2.285091 | -2.040224 | 2.284458 | -2.26358 | 5.846076 | -0.121742 | 3.210387 | 1.674145 | 599.211423 | 13.242276 | 11.031675 | 11.031675 | 9.275188 | 6.694159 | 6.694159 | 5.040729 | 5.040729 | 3.6163 | 3.6163 | 2.301556 | 2.301556 | -1.97 | 51,250.624615 | 12.083816 | 4.956321 | 2.571394 | 111.695921 | 15.03763 | 5.749512 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 43.025018 | 29.562431 | 7.109798 | 9.5314 | 16.810105 | 0 | 10.300767 | 5.917906 | 19.262465 | 13.654554 | 29.959396 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 24.545712 | 11.215359 | 5.917906 | 18.405095 | 24.395945 | 0 | 10.902925 | 0 | 54.12 | 0 | 4.794537 | 0 | 11.825086 | 6.544756 | 30.528677 | 10.949676 | 7.109798 | 24.395945 | 10.300767 | 4.736863 | 5.245466 | 0 | 14.803359 | 4.158785 | 2.314182 | 1.34338 | 5.987903 | 4.949653 | 0.693945 | 1.669994 | 0.4 | 19 | 2 | 4 | 1 | 0 | 1 | 1 | 1 | 2 | 2 | 2 | 4 | 5 | 1 | 0 | 1 | 3 | 2.2452 | 74.2884 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=CC2=C(C=C1)NC=C2CCNC(=O)C3CC3 |
2,876 | 11.306434 | 11.306434 | 0.1149 | -4.310274 | 0.577831 | 271.209 | 257.097 | 271.060959 | 98 | 0 | 0.355713 | -0.47961 | 0.47961 | 0.355713 | 1.277778 | 1.777778 | 2.111111 | 31.190941 | 9.860214 | 2.491236 | -2.248311 | 2.442041 | -2.466448 | 7.598022 | -0.144248 | 3.104515 | 2.390569 | 518.740039 | 13.552042 | 9.483666 | 10.378093 | 8.258891 | 5.449126 | 7.061488 | 4.539346 | 6.143802 | 3.256509 | 4.22735 | 2.003878 | 2.541332 | -1.2 | 15,125.195338 | 13.236814 | 4.172492 | 2.199145 | 103.597337 | 20.627018 | 5.538925 | 0 | 0 | 0 | 13.565068 | 4.565048 | 4.794537 | 0 | 0 | 12.132734 | 36.455735 | 0 | 5.30454 | 24.252936 | 18.869608 | 0 | 0 | 11.651574 | 18.380568 | 0 | 29.82892 | 0 | 0 | 11.038207 | 0 | 0 | 7.595762 | 20.862656 | 14.898511 | 5.917906 | 18.405095 | 24.265468 | 0 | 0 | 0 | 120.85 | 19.103993 | 14.466113 | 0 | 11.222446 | 5.563451 | 12.841643 | 24.265468 | 0 | 0 | 0 | 15.520491 | 11.020819 | 0 | 29.260296 | 9.103258 | 4.838189 | -1.231632 | 5.202191 | 1.506041 | 0 | -4.310274 | 0.363636 | 18 | 5 | 6 | 1 | 0 | 1 | 1 | 0 | 1 | 3 | 4 | 7 | 4 | 1 | 0 | 1 | 2 | 0.1382 | 64.3453 | 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 | 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 | C1CC1C(C2=CC=C(C=C2)P(=O)(O)O)(C(=O)O)N |
2,877 | 8.756667 | 8.756667 | 0.329259 | 0.329259 | 0.535935 | 108.14 | 100.076 | 108.057515 | 42 | 0 | 0.115094 | -0.507967 | 0.507967 | 0.115094 | 1.125 | 1.625 | 2 | 16.254629 | 10.227243 | 1.815537 | -1.887893 | 2.068039 | -1.659405 | 5.239731 | 0.474948 | 1.769973 | 3.032456 | 143.246629 | 5.983128 | 4.756615 | 4.756615 | 3.787694 | 2.544974 | 2.544974 | 1.835549 | 1.835549 | 1.033971 | 1.033971 | 0.544763 | 0.544763 | -0.98 | 70.798924 | 5.16245 | 1.864622 | 0.997109 | 48.590579 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.696186 | 19.056471 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 29.82892 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 5.106527 | 0 | 6.923737 | 5.563451 | 24.265468 | 0 | 0 | 0 | 20.23 | 0 | 0 | 0 | 0 | 5.749512 | 0 | 5.563451 | 12.132734 | 19.056471 | 0 | 5.106527 | 0 | 0 | 0 | 8.756667 | 1.169259 | 0.329259 | 7.092593 | 0 | 1.985556 | 0 | 0.142857 | 8 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1.70062 | 32.8438 | 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 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC=C(C=C1)O |
2,878 | 5.99592 | 5.99592 | 0.453157 | 0.453157 | 0.686477 | 310.784 | 295.664 | 310.087291 | 110 | 0 | 0.12862 | -0.488203 | 0.488203 | 0.12862 | 1.181818 | 2.045455 | 2.818182 | 35.495691 | 10.127618 | 2.082385 | -2.1362 | 2.264712 | -2.008019 | 6.301463 | 0.304972 | 3.069737 | 1.810142 | 781.295958 | 15.363597 | 11.945706 | 12.701635 | 10.737183 | 6.877341 | 7.255306 | 4.831403 | 5.267839 | 3.297406 | 3.532503 | 2.176615 | 2.3895 | -2.52 | 186,379.056897 | 14.418641 | 6.497254 | 3.206164 | 134.006406 | 9.303963 | 12.356394 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 42.445344 | 29.82892 | 22.979772 | 12.024359 | 4.736863 | 17.297979 | 0 | 9.551078 | 0 | 6.606882 | 0 | 89.980416 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 9.551078 | 6.606882 | 0 | 11.126903 | 73.830879 | 5.022633 | 5.697039 | 0 | 27.05 | 0 | 0 | 0 | 0 | 11.629515 | 22.573454 | 0 | 12.524164 | 59.29488 | 11.562914 | 16.337803 | 7.806842 | 5.99592 | 4.048351 | 0.70575 | 2.775248 | 0.778866 | 15.462886 | 5.298396 | 4.572183 | 0 | 0.055556 | 22 | 0 | 3 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 0 | 4 | 5 | 0 | 0 | 0 | 3 | 4.6345 | 88.885 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3 |
2,879 | 12.305225 | 12.305225 | 0.017588 | -1.642393 | 0.351769 | 466.354 | 452.242 | 466.054708 | 174 | 0 | 0.196628 | -0.541525 | 0.541525 | 0.196628 | 0.794118 | 1.205882 | 1.588235 | 16.513787 | 10.165386 | 2.152209 | -2.152167 | 2.24826 | -2.26005 | 5.89149 | -0.257647 | 2.802113 | 1.49028 | 1,414.760454 | 24.405048 | 17.140062 | 17.140062 | 16.240091 | 9.74427 | 9.74427 | 7.059119 | 7.059119 | 4.697814 | 4.697814 | 3.217924 | 3.217924 | -4.64 | 36,648,650.162773 | 22.550256 | 9.077491 | 4.450234 | 188.542051 | 43.216684 | 64.693853 | 22.378076 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 12.132734 | 24.265468 | 12.132734 | 0 | 43.216684 | 33.877099 | 0 | 0 | 0 | 6.103966 | 13.213764 | 80.498087 | 0 | 11.499024 | 30.544361 | 0 | 11.499024 | 0 | 36.362868 | 0 | 0 | 21.109569 | 66.954313 | 0 | 21.938489 | 0 | 179.37 | 40.420653 | 34.497731 | 0 | 46.651276 | 0 | 12.132734 | 36.398202 | 0 | 0 | 0 | 18.308028 | 21.244412 | 0 | 46.527906 | 32.145561 | -1.400831 | -4.441821 | 10.120277 | -1.213352 | -0.648818 | 0 | 0.130435 | 34 | 1 | 11 | 0 | 0 | 0 | 2 | 2 | 4 | 11 | 1 | 11 | 8 | 0 | 0 | 0 | 4 | -0.5549 | 110.6258 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 2 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-] |
2,880 | 12.336909 | 12.336909 | 0.01051 | -1.389306 | 0.345413 | 468.37 | 452.242 | 468.069261 | 174 | 0 | 0.371458 | -0.489831 | 0.489831 | 0.371458 | 0.764706 | 1.176471 | 1.558824 | 16.513787 | 10.165386 | 2.171407 | -2.149104 | 2.249736 | -2.253497 | 5.900408 | 0.063578 | 2.802113 | 1.49028 | 1,414.760454 | 24.405048 | 17.217993 | 17.217993 | 16.240091 | 9.783235 | 9.783235 | 7.094509 | 7.094509 | 4.717016 | 4.717016 | 3.227525 | 3.227525 | -4.64 | 36,648,650.162773 | 22.550256 | 9.077491 | 4.450234 | 188.542051 | 33.62761 | 52.755243 | 10.857581 | 11.520495 | 0 | 11.938611 | 9.589074 | 9.589074 | 0 | 0 | 12.132734 | 24.265468 | 12.132734 | 0 | 43.216684 | 33.877099 | 0 | 0 | 0 | 6.103966 | 13.213764 | 80.498087 | 0 | 11.499024 | 20.331307 | 0 | 11.499024 | 0 | 46.575923 | 0 | 0 | 21.109569 | 66.954313 | 0 | 21.938489 | 0 | 173.71 | 40.420653 | 24.284676 | 0 | 46.651276 | 0 | 12.132734 | 36.398202 | 0 | 0 | 0 | 28.521083 | 21.422363 | 0 | 46.819036 | 28.362175 | -1.223053 | -3.653855 | 10.407617 | -1.193352 | -0.607597 | 0 | 0.130435 | 34 | 3 | 11 | 0 | 0 | 0 | 2 | 2 | 4 | 9 | 3 | 11 | 8 | 0 | 0 | 0 | 4 | 2.1145 | 115.8834 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 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 | C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O |
2,881 | 11.766069 | 11.766069 | 0.036389 | 0.036389 | 0.691577 | 203.285 | 186.149 | 203.131014 | 80 | 0 | 0.250134 | -0.308909 | 0.308909 | 0.250134 | 1.4 | 2.066667 | 2.6 | 16.152284 | 10.152065 | 2.113387 | -2.207546 | 2.18789 | -2.289056 | 6.012804 | -0.113692 | 2.221409 | 3.023815 | 368.553632 | 11.259149 | 9.52667 | 9.52667 | 7.201907 | 5.201381 | 5.201381 | 3.368983 | 3.368983 | 2.297751 | 2.297751 | 1.543717 | 1.543717 | -1.57 | 2,328.036388 | 11.50446 | 5.34526 | 2.687703 | 91.217751 | 4.89991 | 0 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 24.275121 | 38.47705 | 12.232143 | 0 | 4.794537 | 11.594566 | 0 | 0 | 0 | 20.771212 | 11.444666 | 41.98096 | 0 | 0 | 4.89991 | 5.687386 | 0 | 0 | 12.451936 | 4.794537 | 6.923737 | 19.410926 | 36.417508 | 0 | 0 | 0 | 20.31 | 0 | 4.794537 | 0 | 5.90718 | 6.544756 | 11.250838 | 0 | 17.05195 | 45.03668 | 0 | 0 | 0 | 0 | 13.539217 | 0 | 2.111392 | 0.036389 | 7.918561 | 3.360324 | 6.534118 | 0 | 0.307692 | 15 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 2 | 3 | 0 | 0 | 0 | 1 | 2.92402 | 64.02 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN(C1=CC=CC=C1C)C(=O)C=CC |
2,882 | 14.783685 | 14.783685 | 0.065832 | -1.760564 | 0.058536 | 1,062.286 | 994.75 | 1,061.446294 | 400 | 0 | 0.245461 | -0.507967 | 0.507967 | 0.245461 | 0.77027 | 1.378378 | 2.013514 | 33.114725 | 9.992999 | 2.425712 | -2.355161 | 2.387468 | -2.648147 | 8.767759 | -0.137113 | 3.763143 | 1.619623 | 2,601.169576 | 54.276717 | 41.462328 | 43.095322 | 35.073535 | 23.991543 | 26.310475 | 18.675005 | 21.670013 | 12.2409 | 15.543905 | 8.051078 | 10.868121 | -6.7 | 4,553,019,654,368,721 | 58.19197 | 27.013983 | 16.401434 | 435.568616 | 74.722083 | 48.042398 | 0 | 47.257438 | 0 | 0 | 38.356297 | 0 | 0 | 0 | 82.251467 | 88.391626 | 40.441288 | 18.249774 | 53.67588 | 79.748159 | 0 | 42.201499 | 17.201002 | 125.088739 | 12.29761 | 101.74997 | 0 | 5.749512 | 54.418523 | 0 | 5.749512 | 21.587796 | 145.14829 | 57.618762 | 0 | 57.226947 | 85.059615 | 0 | 10.902925 | 0 | 375.31 | 112.54712 | 53.67588 | 0 | 50.15123 | 11.126903 | 38.054172 | 51.960417 | 42.595046 | 18.199101 | 42.201499 | 17.201002 | -1.423745 | 0 | 116.223173 | 50.546603 | 20.30298 | -7.69571 | 10.143459 | -1.525607 | 5.570896 | 1.941284 | 0.44 | 74 | 17 | 22 | 0 | 1 | 1 | 3 | 1 | 4 | 15 | 14 | 24 | 16 | 0 | 1 | 1 | 5 | -1.2183 | 280.4222 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 8 | 8 | 0 | 0 | 0 | 0 | 8 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O |
2,883 | 14.298937 | 14.298937 | 0.02842 | -1.992201 | 0.264839 | 558.712 | 512.344 | 558.319268 | 222 | 0 | 0.302977 | -0.45559 | 0.45559 | 0.302977 | 1.05 | 1.65 | 2.225 | 16.552044 | 9.38168 | 2.742026 | -2.640588 | 2.735905 | -2.650228 | 5.976173 | -0.18341 | 3.007207 | 1.747278 | 1,207.160663 | 30.430357 | 25.330112 | 25.330112 | 18.069728 | 14.370069 | 14.370069 | 14.750012 | 14.750012 | 11.549985 | 11.549985 | 9.399138 | 9.399138 | -2.16 | 179,841,790.881897 | 30.790653 | 9.169021 | 4.113393 | 236.792261 | 20.056445 | 23.089313 | 11.56649 | 0 | 0 | 5.969305 | 19.178149 | 0 | 0 | 0 | 32.420336 | 88.698984 | 30.092446 | 6.103966 | 39.234594 | 23.31904 | 0 | 0 | 39.41368 | 111.406956 | 0 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 0 | 62.048657 | 23.915012 | 39.41368 | 87.996921 | 23.801165 | 0 | 0 | 0 | 138.2 | 62.740453 | 34.497731 | 0 | 36.243945 | 12.841643 | 5.573105 | 25.999515 | 13.847474 | 27.694949 | 12.999757 | 4.736863 | 5.2276 | 0 | 52.062244 | 33.992738 | -5.430656 | -2.854896 | 0 | 3.553962 | 15.449009 | 0 | 0.75 | 40 | 3 | 8 | 4 | 0 | 4 | 0 | 0 | 0 | 8 | 3 | 8 | 5 | 3 | 0 | 3 | 4 | 3.4993 | 147.7664 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 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 | 3 | 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 | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O |
2,884 | 14.211653 | 14.211653 | 0.014068 | -1.95158 | 0.333616 | 516.675 | 472.323 | 516.308704 | 206 | 0 | 0.18657 | -0.392667 | 0.392667 | 0.18657 | 1.027027 | 1.621622 | 2.189189 | 16.309506 | 9.38168 | 2.741836 | -2.640587 | 2.735777 | -2.650217 | 5.975442 | -0.183409 | 2.956283 | 1.800751 | 1,091.699335 | 28.1459 | 23.460829 | 23.460829 | 16.653226 | 13.481303 | 13.481303 | 14.206582 | 14.206582 | 11.149701 | 11.149701 | 8.997925 | 8.997925 | -1.67 | 46,745,158.028248 | 28.340898 | 8.16811 | 3.71119 | 219.581543 | 20.42611 | 17.488262 | 11.56649 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 38.496356 | 82.622964 | 23.168709 | 11.705017 | 34.809721 | 17.349735 | 0 | 0 | 39.41368 | 104.483218 | 0 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 0 | 61.185879 | 14.383612 | 39.41368 | 81.073184 | 23.801165 | 0 | 0 | 0 | 132.13 | 56.771147 | 34.809721 | 0 | 36.243945 | 12.841643 | 5.573105 | 32.923252 | 0 | 27.694949 | 12.999757 | 0 | 0 | 0 | 40.247077 | 43.728404 | -5.458811 | -2.240777 | 0 | 3.542187 | 14.015254 | 0 | 0.766667 | 37 | 4 | 7 | 4 | 0 | 4 | 0 | 0 | 0 | 7 | 4 | 7 | 4 | 3 | 0 | 3 | 4 | 2.9285 | 138.2192 | 0 | 4 | 2 | 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 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C |
2,885 | 14.269678 | 14.269678 | 0.02487 | -2.004129 | 0.260363 | 556.696 | 512.344 | 556.303618 | 220 | 0 | 0.302977 | -0.504564 | 0.504564 | 0.302977 | 1.075 | 1.675 | 2.25 | 16.552041 | 9.388001 | 2.739373 | -2.631739 | 2.733448 | -2.639858 | 6.018926 | -0.178734 | 3.007207 | 1.762395 | 1,265.260215 | 30.430357 | 25.123005 | 25.123005 | 18.069728 | 14.102314 | 14.102314 | 14.440378 | 14.440378 | 11.179037 | 11.179037 | 8.976877 | 8.976877 | -2.58 | 179,841,790.881897 | 30.380229 | 8.957718 | 4.000375 | 236.102658 | 20.056445 | 16.985347 | 11.54241 | 5.783245 | 0 | 5.969305 | 19.178149 | 0 | 0 | 0 | 32.420336 | 82.436277 | 30.595361 | 11.518957 | 39.234594 | 23.31904 | 0 | 0 | 39.41368 | 98.882168 | 0 | 35.63635 | 0 | 0 | 0 | 0 | 0 | 0 | 55.94469 | 23.915012 | 39.41368 | 81.5761 | 35.63635 | 0 | 0 | 0 | 138.2 | 62.554392 | 34.497731 | 0 | 36.085204 | 6.420822 | 5.573105 | 32.075535 | 27.694949 | 26.847232 | 0 | 4.736863 | 5.222941 | 0 | 51.953418 | 33.832416 | -5.719044 | -3.605755 | 0 | 5.885052 | 15.264306 | 0 | 0.6875 | 40 | 3 | 8 | 4 | 0 | 4 | 0 | 0 | 0 | 8 | 3 | 8 | 5 | 2 | 0 | 2 | 4 | 4.1902 | 147.8544 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)O)C)C)C)O)O |
2,886 | 14.182394 | 14.182394 | 0.045259 | -1.963508 | 0.332726 | 514.659 | 472.323 | 514.293054 | 204 | 0 | 0.205884 | -0.504564 | 0.504564 | 0.205884 | 1.054054 | 1.648649 | 2.216216 | 16.309329 | 9.388001 | 2.739184 | -2.631737 | 2.733321 | -2.639843 | 6.018741 | -0.178732 | 2.956283 | 1.819475 | 1,148.915355 | 28.1459 | 23.253722 | 23.253722 | 16.653226 | 13.213548 | 13.213548 | 13.896948 | 13.896948 | 10.778753 | 10.778753 | 8.575664 | 8.575664 | -2.09 | 46,745,158.028248 | 27.931732 | 7.963722 | 3.601864 | 218.89194 | 20.42611 | 11.384296 | 11.54241 | 5.783245 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 38.496356 | 76.360256 | 23.671624 | 17.120008 | 34.809721 | 17.349735 | 0 | 0 | 39.41368 | 91.95843 | 0 | 35.63635 | 0 | 0 | 0 | 0 | 0 | 0 | 55.081912 | 14.383612 | 39.41368 | 74.652362 | 35.63635 | 0 | 0 | 0 | 132.13 | 56.585087 | 34.809721 | 0 | 29.664382 | 12.841643 | 11.649125 | 32.923252 | 13.847474 | 26.847232 | 0 | 0 | 0 | 0 | 40.141776 | 43.563422 | -5.747199 | -2.978222 | 0 | 5.852815 | 13.834076 | 0 | 0.7 | 37 | 4 | 7 | 4 | 0 | 4 | 0 | 0 | 0 | 7 | 4 | 7 | 4 | 2 | 0 | 2 | 4 | 3.6194 | 138.3072 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C |
2,887 | 11.929398 | 11.929398 | 0.006623 | -0.347242 | 0.548123 | 368.385 | 348.225 | 368.125988 | 140 | 0 | 0.162919 | -0.504254 | 0.504254 | 0.162919 | 0.814815 | 1.222222 | 1.592593 | 16.47705 | 10.096401 | 2.056186 | -2.032905 | 2.272026 | -2.014478 | 6.104424 | -0.121393 | 2.662441 | 1.958861 | 822.04 | 19.81119 | 15.00803 | 15.00803 | 12.922254 | 8.084748 | 8.084748 | 5.638642 | 5.638642 | 3.679371 | 3.679371 | 2.263684 | 2.263684 | -3.54 | 881,033.814747 | 19.780379 | 9.238837 | 5.743403 | 156.532372 | 19.686781 | 0 | 34.564537 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 24.284774 | 47.544411 | 0 | 20.640417 | 29.275855 | 23.71853 | 0 | 0 | 0 | 6.420822 | 14.219595 | 59.677146 | 0 | 22.998047 | 9.473726 | 0 | 22.998047 | 0 | 35.99914 | 9.589074 | 0 | 17.547725 | 48.550243 | 0 | 12.15204 | 0 | 93.06 | 0 | 19.802129 | 0 | 29.486335 | 22.625927 | 0 | 38.504369 | 36.417508 | 0 | 0 | 9.473726 | 9.996387 | 0 | 23.858797 | 19.084874 | 1.32811 | -0.083211 | 9.340097 | 5.442434 | 0 | 2.865846 | 0.142857 | 27 | 2 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 6 | 2 | 6 | 8 | 0 | 0 | 0 | 2 | 3.3699 | 102.0166 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 2 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O |
2,888 | 12.315074 | 12.315074 | 0.103401 | 0.103401 | 0.762371 | 247.294 | 230.158 | 247.120843 | 96 | 0 | 0.253492 | -0.486147 | 0.486147 | 0.253492 | 1 | 1.722222 | 2.5 | 16.562609 | 10.087434 | 2.202173 | -2.269514 | 2.308476 | -2.351638 | 5.945695 | 0.072295 | 2.467173 | 1.804407 | 452.352368 | 12.372033 | 10.353757 | 10.353757 | 8.843337 | 6.533819 | 6.533819 | 4.711299 | 4.711299 | 3.432402 | 3.432402 | 2.455959 | 2.455959 | -1.71 | 23,536.829279 | 11.384361 | 4.881736 | 2.146581 | 106.487724 | 14.373636 | 13.213764 | 11.499024 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 37.461566 | 18.652964 | 0 | 14.268263 | 5.90718 | 0 | 4.89991 | 0 | 19.262465 | 26.303277 | 23.762553 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 37.110366 | 0 | 0 | 29.620454 | 18.199101 | 0 | 0 | 0 | 38.77 | 0 | 4.794537 | 0 | 5.90718 | 24.526727 | 31.680668 | 6.420822 | 6.066367 | 17.032644 | 0 | 9.473726 | 10.959613 | 0 | 14.24058 | 0 | 0.695509 | 1.520581 | 5.44599 | 3.441967 | 2.862427 | 0 | 0.5 | 18 | 0 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 3 | 0 | 4 | 1 | 0 | 1 | 1 | 3 | 2.0839 | 67.1865 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCCO3 |
2,889 | 14.366954 | 14.366954 | 0 | -5.069199 | 0.046919 | 1,356.396 | 1,266.684 | 1,355.575225 | 509 | 1 | 2 | -0.682262 | 2 | 0.682262 | 0.795699 | 1.376344 | 1.946237 | null | null | null | null | null | null | null | null | 1.532458 | 0.000005 | 3,598.389066 | 68.705284 | 54.482808 | 56.41827 | 42.829677 | 30.735454 | 32.230899 | 27.012896 | 28.371645 | 20.488624 | 21.624773 | 15.335853 | 16.482965 | -7.003506 | 2,069,656,455,270,492,700,000,000 | 75.029741 | 28.523862 | 14.637798 | 551.031893 | 81.28004 | 18.311899 | 6.227901 | 41.350258 | 0 | 24.601495 | 57.586469 | 9.549027 | 5.697039 | 0 | 40.660527 | 119.040472 | 108.321292 | 41.307534 | 83.79643 | 77.341412 | 5.261892 | 14.867867 | 94.710805 | 189.01468 | 13.151638 | 75.78923 | 0 | 0 | 39.718793 | 0 | 0 | 7.822697 | 132.291128 | 68.689964 | 71.013089 | 150.297477 | 67.750616 | 0 | 16.35019 | 0 | 485.88 | 143.335956 | 53.233275 | 0 | 93.952592 | 56.405783 | 11.126903 | 13.251057 | 11.490837 | 80.522389 | 10.300767 | 80.314393 | 32.258667 | 0 | 125.368631 | 36.452369 | 36.800725 | -7.341595 | 2.684149 | -4.473251 | 23.875059 | -5.069199 | 0.619048 | 93 | 16 | 28 | 0 | 6 | 6 | 1 | 1 | 2 | 19 | 10 | 30 | 26 | 0 | 2 | 2 | 8 | 4.04121 | 338.788 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 7 | 7 | 0 | 0 | 3 | 7 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 7 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 7 | 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 | 1 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2] |
2,890 | 14.369912 | 14.369912 | 0.011402 | -5.067468 | 0.060271 | 1,272.453 | 1,181.733 | 1,271.646781 | 492 | 0 | 0.472466 | -0.393566 | 0.472466 | 0.393566 | 0.8 | 1.4 | 1.988889 | 31.204702 | 9.552586 | 2.662826 | -2.478349 | 2.625226 | -2.556814 | 7.469993 | -0.123963 | 1.9569 | 1.194758 | 3,536.240235 | 66.705284 | 53.255047 | 54.149474 | 41.829677 | 30.564634 | 32.060079 | 27.082962 | 28.441711 | 20.593013 | 21.729162 | 15.441343 | 16.588456 | -7 | 66,669,956,700,549,960,000 | 68.900247 | 25.58868 | 12.96 | 522.948506 | 69.446011 | 18.311899 | 6.227901 | 41.350258 | 0 | 7.822697 | 57.586469 | 9.549027 | 0 | 0 | 34.618686 | 107.707576 | 131.048267 | 41.652336 | 67.017632 | 77.341412 | 0 | 20.184655 | 94.710805 | 189.01468 | 13.151638 | 63.900304 | 0 | 0 | 45.035582 | 0 | 0 | 7.822697 | 132.291128 | 51.911166 | 59.17906 | 150.297477 | 67.750616 | 0 | 11.033401 | 0 | 460.02 | 143.335956 | 53.233275 | 0 | 77.173794 | 56.405783 | 11.126903 | 13.251057 | 4.5671 | 87.446126 | 15.617556 | 63.163576 | 32.265874 | 0 | 125.766793 | 28.219169 | 37.359116 | -7.18018 | 2.696021 | -4.259391 | 19.255621 | -5.067468 | 0.629032 | 90 | 17 | 27 | 0 | 6 | 6 | 1 | 1 | 2 | 19 | 11 | 28 | 26 | 0 | 2 | 2 | 8 | 3.16324 | 333.5967 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 7 | 7 | 0 | 0 | 3 | 5 | 2 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 7 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 7 | 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 | 1 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O |
2,891 | 12.057167 | 12.057167 | 0.083692 | -1.183755 | 0.859739 | 276.376 | 252.184 | 276.172545 | 110 | 0 | 0.339425 | -0.460171 | 0.460171 | 0.339425 | 1.3 | 1.95 | 2.55 | 16.555511 | 9.713686 | 2.345938 | -2.381557 | 2.395459 | -2.345949 | 5.759155 | -0.163427 | 2.359296 | 1.973683 | 452.562738 | 14.750712 | 12.503833 | 12.503833 | 9.371811 | 7.307634 | 7.307634 | 6.785451 | 6.785451 | 3.967956 | 3.967956 | 3.348345 | 3.348345 | -1.35 | 24,546.113659 | 15.046765 | 5.961066 | 3.825397 | 120.509236 | 9.84339 | 6.103966 | 6.103966 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 51.103047 | 36.158813 | 0 | 0 | 14.637928 | 5.969305 | 0 | 0 | 11.332897 | 52.241609 | 0 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 17.179799 | 9.5314 | 11.332897 | 51.701094 | 30.331835 | 0 | 0 | 0 | 46.53 | 12.073272 | 9.901065 | 0 | 11.518957 | 11.481358 | 19.262465 | 0 | 24.265468 | 6.066367 | 20.771212 | 4.736863 | 5.524617 | 0 | 12.057167 | 10.041147 | 0.77866 | 0.010665 | 8.931411 | 1.638861 | 6.600805 | 0 | 0.588235 | 20 | 1 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 3 | 1 | 3 | 3 | 1 | 0 | 1 | 2 | 3.478 | 78.0778 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O |
2,892 | 13.055416 | 13.055416 | 0.053403 | -0.053403 | 0.663567 | 437.5 | 410.284 | 437.206304 | 168 | 0 | 0.289428 | -0.492842 | 0.492842 | 0.289428 | 1.09375 | 1.84375 | 2.5625 | 16.50793 | 9.858981 | 2.415904 | -2.492393 | 2.366952 | -2.621779 | 5.925813 | 0.050836 | 3.368456 | 1.49769 | 1,133.117214 | 22.241912 | 18.28329 | 18.28329 | 15.600887 | 10.907737 | 10.907737 | 8.221583 | 8.221583 | 6.544846 | 6.544846 | 5.003255 | 5.003255 | -3.49 | 35,980,578.36585 | 20.414768 | 8.215755 | 3.373627 | 185.654659 | 29.424364 | 5.817863 | 17.259271 | 5.948339 | 5.90718 | 0 | 4.794537 | 4.983979 | 4.983979 | 0 | 12.841643 | 31.040744 | 24.542104 | 38.08314 | 18.685414 | 28.576307 | 0 | 14.867867 | 0 | 37.766968 | 37.942685 | 36.288879 | 0 | 11.499024 | 20.107303 | 11.766202 | 11.499024 | 0 | 60.167836 | 0 | 0 | 36.238071 | 34.945782 | 0 | 10.902925 | 0 | 106.95 | 0 | 4.794537 | 0 | 17.990861 | 47.631687 | 31.069511 | 6.263163 | 32.418696 | 10.966277 | 9.883888 | 24.608523 | 16.204328 | 0 | 26.694633 | 0.720581 | 7.036033 | 2.488765 | 7.313839 | 5.65429 | 1.208122 | 3.179409 | 0.434783 | 32 | 2 | 9 | 1 | 1 | 2 | 1 | 2 | 3 | 8 | 1 | 9 | 4 | 1 | 1 | 2 | 5 | 3.0958 | 120.1889 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)C5=CC=CO5)N)OC |
2,893 | 2.37963 | 2.37963 | 1.060518 | 1.060518 | 0.67735 | 275.395 | 254.227 | 275.1674 | 106 | 0 | 0.001014 | -0.309092 | 0.309092 | 0.001014 | 0.809524 | 1.333333 | 1.857143 | 15.044061 | 9.925964 | 2.132412 | -2.129557 | 2.332841 | -2.116611 | 5.931259 | 0.417088 | 2.650349 | 2.100718 | 640.989532 | 14.65649 | 12.71228 | 12.71228 | 10.25402 | 7.472963 | 7.472963 | 5.717585 | 5.717585 | 3.869148 | 3.869148 | 2.786892 | 2.786892 | -2.12 | 89,136.522508 | 13.84446 | 6.108267 | 2.982744 | 126.782831 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 66.758997 | 48.343076 | 6.544756 | 0 | 0 | 17.725145 | 0 | 4.89991 | 0 | 6.420822 | 20.6401 | 76.860763 | 0 | 0 | 0 | 0 | 0 | 0 | 25.54001 | 0 | 0 | 28.674628 | 54.606957 | 0 | 17.725145 | 0 | 3.24 | 0 | 0 | 0 | 0 | 0 | 12.965578 | 27.82691 | 0 | 0 | 85.754251 | 0 | 0 | 0 | 2.226013 | 0 | 6.60886 | 0 | 17.301109 | 7.886481 | 1.070697 | 4.240174 | 0.2 | 21 | 0 | 1 | 1 | 0 | 1 | 2 | 0 | 2 | 1 | 0 | 1 | 3 | 0 | 0 | 0 | 3 | 4.5538 | 92.062 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 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 | CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31 |
2,894 | 10.148611 | 10.148611 | 0.046296 | -0.874954 | 0.503312 | 143.146 | 134.074 | 143.069477 | 56 | 0 | 0.322708 | -0.479925 | 0.479925 | 0.322708 | 1.9 | 2.6 | 3 | 16.366889 | 10.510178 | 2.148568 | -2.125403 | 1.949556 | -2.37119 | 5.832691 | -0.136823 | 2.153966 | 2.427555 | 177.731877 | 7.560478 | 5.44856 | 5.44856 | 4.698377 | 2.965856 | 2.965856 | 2.055213 | 2.055213 | 1.293835 | 1.293835 | 0.82314 | 0.82314 | -1.26 | 206.780719 | 6.854416 | 2.551083 | 1.368185 | 58.143991 | 15.740105 | 6.544756 | 5.959555 | 0 | 0 | 5.969305 | 9.786942 | 0 | 0 | 0 | 0 | 0 | 6.544756 | 6.544756 | 9.901065 | 11.92886 | 0 | 4.89991 | 10.726072 | 0 | 19.634269 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 41.569566 | 4.794537 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 78.92 | 5.969305 | 4.794537 | 0 | 6.544756 | 19.049067 | 0 | 4.89991 | 0 | 0 | 4.992405 | 10.840195 | 0 | 0 | 15.506343 | 8.339444 | 5.339861 | -0.539398 | 0 | 0 | 1.187083 | 0 | 0.6 | 10 | 3 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 2 | 5 | 2 | 0 | 0 | 0 | 1 | -1.2987 | 35.6982 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1CN(C(=N1)N)CC(=O)O |
2,895 | 6.014714 | 6.014714 | 0.499469 | 0.499469 | 0.609638 | 183.339 | 158.139 | 183.1987 | 78 | 0 | 0.003878 | -0.327712 | 0.327712 | 0.003878 | 0.538462 | 0.846154 | 1.230769 | 14.612033 | 9.985107 | 2.02836 | -2.119913 | 2.150943 | -2.189879 | 4.62258 | 0.465191 | 2.109006 | 2.107958 | 99.692104 | 9.355525 | 8.932875 | 8.932875 | 6.393847 | 6.14983 | 6.14983 | 4.51941 | 4.51941 | 3.14983 | 3.14983 | 2.194827 | 2.194827 | -0.04 | 978.578929 | 11.03716 | 7.371934 | 6.088061 | 83.087674 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 57.787395 | 12.841643 | 6.041841 | 0 | 0 | 0 | 0 | 0 | 5.733667 | 76.670879 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 6.041841 | 0 | 0 | 70.629038 | 0 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 0 | 6.041841 | 0 | 70.629038 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 0 | 6.014714 | 0 | 0.499469 | 15.31915 | 0 | 0 | 1 | 13 | 2 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 3.6184 | 58.7624 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCCCCC(CCCCC1)N |
2,896 | 11.141681 | 11.141681 | 0.324381 | -0.324381 | 0.545333 | 364.441 | 340.249 | 364.167459 | 140 | 0 | 0.307524 | -0.426733 | 0.426733 | 0.307524 | 0.666667 | 1.074074 | 1.444444 | 16.53806 | 9.848119 | 2.153554 | -2.204371 | 2.357012 | -2.030871 | 5.82739 | -0.132388 | 2.647081 | 1.966392 | 775.452016 | 19.225404 | 15.787329 | 15.787329 | 13.024877 | 9.324586 | 9.324586 | 6.775256 | 6.775256 | 4.619803 | 4.619803 | 3.514684 | 3.514684 | -2.88 | 1,286,184.812 | 18.897599 | 8.670868 | 5.065677 | 159.357561 | 9.473726 | 11.499024 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 36.259394 | 66.648762 | 13.847474 | 0 | 19.0628 | 17.511715 | 0 | 0 | 0 | 45.951583 | 0 | 65.230944 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 11.938611 | 9.589074 | 0 | 57.078485 | 54.104041 | 0 | 5.573105 | 0 | 52.6 | 0 | 9.589074 | 0 | 11.938611 | 11.499024 | 23.968546 | 44.256148 | 0 | 48.530937 | 0 | 9.473726 | 10.298784 | 0 | 22.283363 | 0 | 4.866897 | 0.442813 | 15.287869 | 5.859927 | 2.79368 | 0 | 0.304348 | 27 | 0 | 4 | 1 | 0 | 1 | 2 | 0 | 2 | 4 | 0 | 4 | 4 | 1 | 0 | 1 | 3 | 5.3032 | 104.609 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | CC(=O)OC1=CC=C(C=C1)C(=C2CCCCC2)C3=CC=C(C=C3)OC(=O)C |
2,897 | 5.734722 | 5.734722 | 0.525463 | 0.525463 | 0.474994 | 113.204 | 98.084 | 113.120449 | 48 | 0 | 0.003878 | -0.327712 | 0.327712 | 0.003878 | 0.875 | 1.375 | 1.875 | 14.615606 | 10.129552 | 2.047901 | -2.028822 | 2.144002 | -2.170828 | 4.644982 | 0.583184 | 1.940878 | 2.165964 | 53.407166 | 5.819991 | 5.397341 | 5.397341 | 3.893847 | 3.64983 | 3.64983 | 2.751643 | 2.751643 | 1.89983 | 1.89983 | 1.310943 | 1.310943 | -0.04 | 85.398652 | 6.085628 | 3.079539 | 1.82639 | 51.262963 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.683286 | 12.841643 | 6.041841 | 0 | 0 | 0 | 0 | 0 | 5.733667 | 44.566771 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 6.041841 | 0 | 0 | 38.52493 | 0 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 0 | 6.041841 | 0 | 38.52493 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 0 | 5.734722 | 0 | 0.525463 | 8.073148 | 0 | 0 | 1 | 8 | 2 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1.6679 | 35.6774 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCCC(CC1)N |
2,898 | 12.176434 | 12.176434 | 0.00492 | -0.739444 | 0.757156 | 281.352 | 258.168 | 281.162708 | 112 | 0 | 0.226338 | -0.392368 | 0.392368 | 0.226338 | 1.15 | 1.75 | 2.35 | 16.268636 | 9.714543 | 2.377661 | -2.342181 | 2.342542 | -2.422695 | 5.972794 | -0.136039 | 2.317548 | 1.962196 | 404.096576 | 14.861443 | 12.094244 | 12.094244 | 9.363081 | 7.409049 | 7.409049 | 6.535162 | 6.535162 | 4.529646 | 4.529646 | 3.604293 | 3.604293 | -1.23 | 23,013.254342 | 15.164419 | 6.037732 | 3.449746 | 118.665441 | 5.106527 | 5.783245 | 0 | 11.814359 | 0 | 0 | 19.7004 | 0 | 0 | 0 | 13.847474 | 31.098277 | 24.677455 | 6.103966 | 19.490139 | 17.597604 | 0 | 5.316789 | 23.671624 | 52.055549 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 28.808098 | 14.383612 | 23.671624 | 45.951583 | 0 | 0 | 0 | 0 | 83.47 | 6.103966 | 19.490139 | 0 | 48.192966 | 18.759549 | 6.420822 | 0 | 0 | 6.923737 | 12.240526 | 0 | 0 | 0 | 34.835624 | 12.599335 | 0 | -0.49884 | 0 | 1.72109 | 4.009459 | 0 | 0.8 | 20 | 2 | 5 | 1 | 1 | 2 | 0 | 0 | 0 | 4 | 2 | 5 | 3 | 1 | 1 | 2 | 2 | 1.0415 | 72.5565 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C |
2,899 | 10.398333 | 10.398333 | 0.641204 | -0.888889 | 0.536341 | 129.159 | 118.071 | 129.078979 | 52 | 0 | 0.32317 | -0.479875 | 0.479875 | 0.32317 | 1.444444 | 1.888889 | 2.111111 | 16.369271 | 10.002245 | 2.360925 | -2.153004 | 2.262767 | -2.443964 | 5.78228 | -0.142572 | 2.160102 | 2.612957 | 127.01955 | 6.905777 | 5.261239 | 5.261239 | 4.150482 | 3.173513 | 3.173513 | 2.668399 | 2.668399 | 1.921709 | 1.921709 | 1.219766 | 1.219766 | -0.57 | 127.44604 | 6.548624 | 1.988239 | 1.052097 | 53.853777 | 10.840195 | 5.538925 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.841643 | 12.841643 | 0 | 0 | 9.901065 | 5.969305 | 0 | 0 | 5.733667 | 31.222212 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 16.614758 | 4.794537 | 0 | 25.683286 | 0 | 0 | 0 | 0 | 63.32 | 11.508231 | 4.794537 | 0 | 0 | 12.841643 | 12.841643 | 0 | 0 | 0 | 0 | 10.840195 | 0 | 0 | 10.398333 | 8.5475 | 4.613426 | -0.847222 | 0 | 3.20463 | 0 | 0 | 0.833333 | 9 | 3 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 1 | 0 | 1 | 1 | 0.3425 | 33.0222 | 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(C1)(C(=O)O)N |
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