Unnamed: 0 int64 | MaxAbsEStateIndex float64 | MaxEStateIndex float64 | MinAbsEStateIndex float64 | MinEStateIndex float64 | qed float64 | MolWt float64 | HeavyAtomMolWt float64 | ExactMolWt float64 | NumValenceElectrons int64 | NumRadicalElectrons int64 | MaxPartialCharge float64 | MinPartialCharge float64 | MaxAbsPartialCharge float64 | MinAbsPartialCharge float64 | FpDensityMorgan1 float64 | FpDensityMorgan2 float64 | FpDensityMorgan3 float64 | BCUT2D_MWHI float64 | BCUT2D_MWLOW float64 | BCUT2D_CHGHI float64 | BCUT2D_CHGLO float64 | BCUT2D_LOGPHI float64 | BCUT2D_LOGPLOW float64 | BCUT2D_MRHI float64 | BCUT2D_MRLOW float64 | AvgIpc float64 | BalabanJ float64 | BertzCT float64 | Chi0 float64 | Chi0n float64 | Chi0v float64 | Chi1 float64 | Chi1n float64 | Chi1v float64 | Chi2n float64 | Chi2v float64 | Chi3n float64 | Chi3v float64 | Chi4n float64 | Chi4v float64 | HallKierAlpha float64 | Ipc float64 | Kappa1 float64 | Kappa2 float64 | Kappa3 float64 | LabuteASA float64 | PEOE_VSA1 float64 | PEOE_VSA10 float64 | PEOE_VSA11 float64 | PEOE_VSA12 float64 | PEOE_VSA13 float64 | PEOE_VSA14 float64 | PEOE_VSA2 float64 | PEOE_VSA3 float64 | PEOE_VSA4 float64 | PEOE_VSA5 float64 | PEOE_VSA6 float64 | PEOE_VSA7 float64 | PEOE_VSA8 float64 | PEOE_VSA9 float64 | SMR_VSA1 float64 | SMR_VSA10 float64 | SMR_VSA2 float64 | SMR_VSA3 float64 | SMR_VSA4 float64 | SMR_VSA5 float64 | SMR_VSA6 float64 | SMR_VSA7 float64 | SMR_VSA8 float64 | SMR_VSA9 float64 | SlogP_VSA1 float64 | SlogP_VSA10 float64 | SlogP_VSA11 float64 | SlogP_VSA12 float64 | SlogP_VSA2 float64 | SlogP_VSA3 float64 | SlogP_VSA4 float64 | SlogP_VSA5 float64 | SlogP_VSA6 float64 | SlogP_VSA7 float64 | SlogP_VSA8 float64 | SlogP_VSA9 float64 | TPSA float64 | EState_VSA1 float64 | EState_VSA10 float64 | EState_VSA11 float64 | EState_VSA2 float64 | EState_VSA3 float64 | EState_VSA4 float64 | EState_VSA5 float64 | EState_VSA6 float64 | EState_VSA7 float64 | EState_VSA8 float64 | EState_VSA9 float64 | VSA_EState1 float64 | VSA_EState10 float64 | VSA_EState2 float64 | VSA_EState3 float64 | VSA_EState4 float64 | VSA_EState5 float64 | VSA_EState6 float64 | VSA_EState7 float64 | VSA_EState8 float64 | VSA_EState9 float64 | FractionCSP3 float64 | HeavyAtomCount int64 | NHOHCount int64 | NOCount int64 | NumAliphaticCarbocycles int64 | NumAliphaticHeterocycles int64 | NumAliphaticRings int64 | NumAromaticCarbocycles int64 | NumAromaticHeterocycles int64 | NumAromaticRings int64 | NumHAcceptors int64 | NumHDonors int64 | NumHeteroatoms int64 | NumRotatableBonds int64 | NumSaturatedCarbocycles int64 | NumSaturatedHeterocycles int64 | NumSaturatedRings int64 | RingCount int64 | MolLogP float64 | MolMR float64 | fr_Al_COO int64 | fr_Al_OH int64 | fr_Al_OH_noTert int64 | fr_ArN int64 | fr_Ar_COO int64 | fr_Ar_N int64 | fr_Ar_NH int64 | fr_Ar_OH int64 | fr_COO int64 | fr_COO2 int64 | fr_C_O int64 | fr_C_O_noCOO int64 | fr_C_S int64 | fr_HOCCN int64 | fr_Imine int64 | fr_NH0 int64 | fr_NH1 int64 | fr_NH2 int64 | fr_N_O int64 | fr_Ndealkylation1 int64 | fr_Ndealkylation2 int64 | fr_Nhpyrrole int64 | fr_SH int64 | fr_aldehyde int64 | fr_alkyl_carbamate int64 | fr_alkyl_halide int64 | fr_allylic_oxid int64 | fr_amide int64 | fr_amidine int64 | fr_aniline int64 | fr_aryl_methyl int64 | fr_azide int64 | fr_azo int64 | fr_barbitur int64 | fr_benzene int64 | fr_benzodiazepine int64 | fr_bicyclic int64 | fr_diazo int64 | fr_dihydropyridine int64 | fr_epoxide int64 | fr_ester int64 | fr_ether int64 | fr_furan int64 | fr_guanido int64 | fr_halogen int64 | fr_hdrzine int64 | fr_hdrzone int64 | fr_imidazole int64 | fr_imide int64 | fr_isocyan int64 | fr_isothiocyan int64 | fr_ketone int64 | fr_ketone_Topliss int64 | fr_lactam int64 | fr_lactone int64 | fr_methoxy int64 | fr_morpholine int64 | fr_nitrile int64 | fr_nitro int64 | fr_nitro_arom int64 | fr_nitro_arom_nonortho int64 | fr_nitroso int64 | fr_oxazole int64 | fr_oxime int64 | fr_para_hydroxylation int64 | fr_phenol int64 | fr_phenol_noOrthoHbond int64 | fr_phos_acid int64 | fr_phos_ester int64 | fr_piperdine int64 | fr_piperzine int64 | fr_priamide int64 | fr_prisulfonamd int64 | fr_pyridine int64 | fr_quatN int64 | fr_sulfide int64 | fr_sulfonamd int64 | fr_sulfone int64 | fr_term_acetylene int64 | fr_tetrazole int64 | fr_thiazole int64 | fr_thiocyan int64 | fr_thiophene int64 | fr_unbrch_alkane int64 | fr_urea int64 | SMILE string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,200 | 9.26191 | 9.26191 | 0.339954 | 0.339954 | 0.66597 | 166.244 | 150.116 | 166.122641 | 66 | 0 | 0.13563 | -0.507727 | 0.507727 | 0.13563 | 1.333333 | 2 | 2.5 | 16.254757 | 10.229266 | 2.151292 | -2.269834 | 2.221267 | -2.392682 | 5.457509 | 0.415335 | 2.045031 | 3.026535 | 268.296019 | 9.190234 | 7.910935 | 7.910935 | 5.559679 | 4.186343 | 4.186343 | 3.521076 | 3.521076 | 2.319279 | 2.319279 | 1.052124 | 1.052124 | -1.02 | 445.816669 | 9.071075 | 3.15159 | 1.768898 | 73.65521 | 5.106527 | 11.436898 | 0 | 0 | 0 | 0 | 4.483031 | 0 | 0 | 0 | 6.066367 | 19.056471 | 6.066367 | 20.6401 | 5.106527 | 5.687386 | 0 | 4.483031 | 0 | 6.923737 | 20.6401 | 24.265468 | 0 | 5.749512 | 4.483031 | 5.687386 | 5.749512 | 0 | 25.746628 | 0 | 0 | 6.923737 | 24.265468 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 0 | 5.749512 | 16.715174 | 0 | 6.066367 | 18.199101 | 21.019081 | 0 | 0.8 | 0 | 0 | 9.26191 | 1.136574 | 0.339954 | 7.408935 | 0 | 3.14633 | 4.23963 | 0.4 | 12 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 2 | 2 | 0 | 0 | 0 | 1 | 1.979 | 52.2898 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC[N+](C)(C)C1=CC(=CC=C1)O |
3,201 | 13.600454 | 13.600454 | 0.001785 | -4.868966 | 0.732809 | 315.678 | 306.606 | 315.027391 | 110 | 0 | 0.444729 | -0.414915 | 0.444729 | 0.414915 | 1.380952 | 2.095238 | 2.714286 | 35.495691 | 9.899831 | 2.615964 | -2.353463 | 2.477271 | -2.489821 | 6.303772 | -0.239064 | 3.189453 | 2.218109 | 673.022298 | 15.250712 | 10.551969 | 11.307898 | 9.816299 | 6.211507 | 6.589471 | 4.926982 | 5.363418 | 3.272306 | 3.507403 | 2.051897 | 2.224 | -1.87 | 81,905.162336 | 14.083532 | 4.567094 | 2.422137 | 122.963305 | 4.736863 | 0 | 0 | 0 | 5.601051 | 12.269539 | 5.316789 | 4.794537 | 13.171245 | 0 | 17.521374 | 36.961179 | 16.503991 | 5.687386 | 22.702645 | 23.381566 | 0 | 0 | 5.917906 | 24.618993 | 5.316789 | 28.785186 | 0 | 11.840869 | 5.316789 | 23.653169 | 0 | 11.60094 | 12.269539 | 10.337914 | 17.758775 | 18.405095 | 18.199101 | 5.022633 | 0 | 0 | 38.33 | 17.870589 | 17.965782 | 0 | 22.191377 | 0 | 18.90801 | 12.132734 | 0 | 0 | 21.89452 | 11.60094 | 45.392117 | 5.781666 | 11.499212 | 2.336437 | -3.271901 | 4.601619 | 3.809742 | -4.537781 | 0 | 0 | 0.357143 | 21 | 1 | 3 | 1 | 1 | 2 | 1 | 0 | 1 | 2 | 1 | 7 | 0 | 1 | 0 | 1 | 3 | 4.0731 | 69.7887 | 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 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
3,202 | 14.380052 | 14.380052 | 0.093133 | -3.849851 | 0.095507 | 630.678 | 591.366 | 630.249488 | 236 | 0 | 0.357802 | -0.460421 | 0.460421 | 0.357802 | 0.977778 | 1.622222 | 2.266667 | 31.191435 | 9.801177 | 2.475079 | -2.392124 | 2.671013 | -2.319649 | 7.582543 | -0.384483 | 3.023875 | 1.444869 | 1,653.446847 | 32.191659 | 26.102274 | 26.996701 | 21.471783 | 15.016947 | 16.559606 | 12.408639 | 14.401779 | 8.101264 | 10.269308 | 5.845269 | 8.377831 | -4.04 | 8,181,574,448.381302 | 32.356259 | 13.527965 | 7.442305 | 263.736647 | 18.684267 | 6.606882 | 0 | 0 | 5.687386 | 13.565068 | 14.679367 | 4.794537 | 0 | 0 | 85.657354 | 43.527933 | 41.270878 | 29.996024 | 28.067254 | 24.93984 | 0 | 0 | 5.41499 | 46.578433 | 31.265312 | 128.203867 | 0 | 0 | 4.89991 | 11.374773 | 0 | 7.595762 | 37.258019 | 29.688699 | 15.529309 | 51.160579 | 106.962645 | 0 | 0 | 0 | 108.21 | 24.406285 | 19.473904 | 0 | 30.923023 | 35.961083 | 22.397047 | 12.132734 | 12.132734 | 76.225885 | 17.032644 | 13.784357 | 32.245279 | 0 | 27.390266 | 12.084757 | 3.889618 | -1.459807 | 26.043817 | 0.37048 | 9.174329 | -3.849851 | 0.342857 | 45 | 0 | 9 | 1 | 1 | 2 | 3 | 0 | 3 | 8 | 0 | 10 | 10 | 0 | 1 | 1 | 5 | 8.1887 | 174.0389 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(C(=C(C1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5 |
3,203 | 12.002565 | 12.002565 | 0.058353 | -3.790974 | 0.272825 | 478.571 | 448.331 | 478.188606 | 180 | 0 | 0.25086 | -0.377231 | 0.377231 | 0.25086 | 0.848485 | 1.424242 | 2 | 32.233117 | 10.065398 | 2.129754 | -2.123389 | 2.081425 | -2.427098 | 7.887609 | -0.122128 | 2.797201 | 1.472561 | 983.705456 | 24.106237 | 18.235689 | 19.052185 | 15.769876 | 10.409076 | 11.955396 | 7.137276 | 8.698699 | 4.529844 | 5.459075 | 2.794976 | 3.310416 | -2.83 | 15,051,718.812798 | 26.42254 | 13.656782 | 10.101735 | 193.228335 | 25.840971 | 0 | 0 | 15.930471 | 5.90718 | 0 | 9.589074 | 13.556771 | 0 | 0 | 30.331835 | 36.249741 | 18.652964 | 37.364852 | 27.480597 | 21.837651 | 0 | 10.633577 | 10.872641 | 17.358146 | 39.517041 | 65.724207 | 0 | 0 | 21.506218 | 0 | 0 | 0 | 65.791038 | 30.712376 | 0 | 15.92144 | 59.492787 | 0 | 0 | 0 | 162.84 | 16.065132 | 18.006871 | 0 | 29.861481 | 38.349675 | 5.563451 | 24.265468 | 0 | 30.331835 | 10.633577 | 20.346367 | 33.19308 | 0 | 23.933629 | 10.420193 | 7.228671 | -0.577991 | 14.279168 | 0.471059 | 1.926499 | -3.790974 | 0.363636 | 33 | 6 | 10 | 0 | 0 | 0 | 2 | 0 | 2 | 7 | 4 | 11 | 14 | 0 | 0 | 0 | 2 | -0.2168 | 122.9175 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | C1=CC=C(C=C1)CC(C(=O)NCCOCCOCCNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)N |
3,204 | 10.045975 | 10.045975 | 0.022078 | -0.453503 | 0.757835 | 277.372 | 254.188 | 277.19026 | 110 | 0 | 0.165263 | -0.391258 | 0.391258 | 0.165263 | 1.25 | 2.05 | 2.75 | 16.267368 | 10.031978 | 2.19996 | -2.214047 | 2.249345 | -2.20921 | 5.806816 | 0.124299 | 2.83542 | 2.209577 | 551.487881 | 14.535169 | 12.158353 | 12.158353 | 9.647066 | 7.258334 | 7.258334 | 5.240249 | 5.240249 | 3.654661 | 3.654661 | 2.505701 | 2.505701 | -1.69 | 41,677.839573 | 14.713566 | 6.652169 | 3.06626 | 118.609747 | 15.407295 | 11.844021 | 11.46504 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 0 | 32.607024 | 13.344559 | 0 | 18.473127 | 5.106527 | 16.981741 | 0 | 19.519035 | 0 | 58.09739 | 5.733667 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 30.729529 | 0 | 0 | 51.993423 | 12.65464 | 0 | 11.163878 | 0 | 89.85 | 6.103966 | 5.106527 | 0 | 6.041841 | 16.981741 | 12.841643 | 25.589785 | 13.251057 | 4.5671 | 21.875673 | 5.733667 | 1.920621 | 0 | 12.455365 | 10.045975 | 7.092882 | 0.378774 | -0.022078 | 8.299008 | 3.99612 | 0 | 0.642857 | 20 | 3 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 6 | 2 | 6 | 7 | 0 | 0 | 0 | 2 | 2.3008 | 79.2122 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 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 | 2 | 0 | CCCCCCC(C(C)O)N1C=NC2=C(N=CN=C21)N |
3,205 | 10.324414 | 10.324414 | 0.276571 | -0.699764 | 0.255381 | 308.506 | 272.218 | 308.27153 | 128 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.727273 | 1.227273 | 1.772727 | 16.365134 | 10.06409 | 1.926914 | -2.00014 | 2.102895 | -1.918368 | 5.660585 | -0.136603 | 2.498265 | 3.170824 | 292.082369 | 16.305272 | 14.564358 | 14.564358 | 10.770056 | 9.288051 | 9.288051 | 6.081581 | 6.081581 | 3.841276 | 3.841276 | 2.450708 | 2.450708 | -1.05 | 61,147.523799 | 20.95 | 18.000125 | 18.95 | 137.249701 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 82.594391 | 32.104108 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 96.81524 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 96.81524 | 24.30408 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 6.420822 | 0 | 19.262465 | 64.208216 | 0 | 0 | 31.227818 | 5.106527 | 0 | 0 | 10.324414 | 8.503761 | 0 | -0.699764 | 0 | 25.271604 | 2.266651 | 0 | 0.75 | 22 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 16 | 0 | 0 | 0 | 0 | 6.6647 | 96.2278 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | CCCCCCCCCCCC=CCC=CCCCC(=O)O |
3,206 | 10.349074 | 10.349074 | 0.331195 | -0.664267 | 0.255381 | 308.506 | 272.218 | 308.27153 | 128 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.727273 | 1.227273 | 1.772727 | 16.365134 | 10.069392 | 1.957552 | -1.995909 | 2.097584 | -1.929131 | 5.660181 | -0.136654 | 2.498265 | 3.152928 | 292.082369 | 16.305272 | 14.564358 | 14.564358 | 10.770056 | 9.288051 | 9.288051 | 6.081581 | 6.081581 | 3.841276 | 3.841276 | 2.441206 | 2.441206 | -1.05 | 61,147.523799 | 20.95 | 18.000125 | 18.95 | 137.249701 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 76.173569 | 38.52493 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 96.81524 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 96.81524 | 24.30408 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 19.262465 | 64.208216 | 0 | 0 | 31.227818 | 5.106527 | 0 | 0 | 10.349074 | 8.528421 | 0 | -0.664267 | 0 | 25.211448 | 2.241991 | 0 | 0.75 | 22 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 16 | 0 | 0 | 0 | 0 | 6.6647 | 96.2278 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | CCCCCC=CCC=CCCCCCCCCCC(=O)O |
3,207 | 10.31088 | 10.31088 | 0.258246 | -0.715415 | 0.334818 | 302.458 | 272.218 | 302.22458 | 122 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 0.727273 | 1.136364 | 1.545455 | 16.365133 | 10.185831 | 1.920846 | -1.894886 | 1.986898 | -1.918348 | 5.660605 | -0.136603 | 2.498265 | 3.456477 | 397.930307 | 16.305272 | 13.785819 | 13.785819 | 10.770056 | 8.237541 | 8.237541 | 4.994047 | 4.994047 | 2.919131 | 2.919131 | 1.739727 | 1.739727 | -1.83 | 61,147.523799 | 20.17 | 17.222165 | 18.17 | 135.180892 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 67.683938 | 44.945751 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 58.29031 | 0 | 60.760201 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 58.29031 | 60.760201 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 6.420822 | 0 | 44.945751 | 0 | 0 | 0 | 67.683938 | 5.106527 | 0 | 0 | 10.31088 | 8.490227 | 0 | -0.715415 | 0 | 28.436395 | 2.144579 | 0 | 0.45 | 22 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 13 | 0 | 0 | 0 | 0 | 5.9927 | 95.9458 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O |
3,208 | 10.346146 | 10.346146 | 0.327512 | -0.66754 | 0.279016 | 306.49 | 272.218 | 306.25588 | 126 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.727273 | 1.227273 | 1.818182 | 16.365134 | 10.069581 | 1.957256 | -1.995709 | 2.096467 | -1.929131 | 5.660186 | -0.136653 | 2.498265 | 3.20075 | 326.598946 | 16.305272 | 14.304845 | 14.304845 | 10.770056 | 8.937881 | 8.937881 | 5.701154 | 5.701154 | 3.541466 | 3.541466 | 2.248851 | 2.248851 | -1.31 | 61,147.523799 | 20.69 | 17.740787 | 18.69 | 136.560098 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 75.483966 | 38.52493 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 83.973597 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 83.973597 | 36.456121 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 32.104108 | 38.52493 | 0 | 0 | 43.379858 | 5.106527 | 0 | 0 | 10.346146 | 8.525493 | 0 | -0.66754 | 0 | 26.307383 | 2.155185 | 0 | 0.65 | 22 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 15 | 0 | 0 | 0 | 0 | 6.4407 | 96.1338 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | CCC=CCC=CCC=CCCCCCCCCCC(=O)O |
3,209 | 13.24061 | 13.24061 | 0.027963 | -1.305632 | 0.112455 | 512.568 | 476.28 | 512.270695 | 202 | 0 | 0.325765 | -0.479717 | 0.479717 | 0.325765 | 1.083333 | 1.75 | 2.277778 | 16.368521 | 10.009741 | 2.348156 | -2.316194 | 2.084645 | -2.643087 | 5.94025 | -0.139244 | 2.783005 | 3.101194 | 863.203525 | 27.413485 | 20.575603 | 20.575603 | 16.831514 | 11.54178 | 11.54178 | 8.921818 | 8.921818 | 5.223938 | 5.223938 | 3.440657 | 3.440657 | -3.91 | 27,518,259.929341 | 30.121162 | 14.480545 | 10.566315 | 208.120043 | 47.952343 | 24.411683 | 5.959555 | 17.721539 | 0 | 12.00042 | 19.376016 | 9.589074 | 0 | 0 | 13.847474 | 32.104108 | 12.965578 | 12.083682 | 33.87375 | 41.967674 | 0 | 26.583943 | 22.377646 | 76.663702 | 6.544756 | 0 | 0 | 0 | 38.051278 | 4.794537 | 0 | 0 | 83.828162 | 23.972686 | 5.917906 | 46.454498 | 4.992405 | 0 | 0 | 0 | 247.2 | 59.931163 | 33.87375 | 0 | 44.105504 | 6.286161 | 0 | 6.923737 | 13.847474 | 0 | 31.576348 | 11.467335 | 0 | 0 | 76.183883 | 21.838218 | 10.894628 | -3.469107 | -6.259391 | 0.542004 | 5.269764 | 0 | 0.666667 | 36 | 10 | 15 | 0 | 1 | 1 | 0 | 0 | 0 | 9 | 8 | 15 | 14 | 0 | 0 | 0 | 1 | -2.716 | 128.3921 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 5 | 0 | 0 | 1 | 1 | 5 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 5 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | CC(C)CC(C(=O)O)NC(=O)NC(C1CCN=C(N1)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C=O |
3,210 | 11.984085 | 11.984085 | 0.005972 | -0.960472 | 0.215971 | 302.194 | 296.146 | 302.006267 | 110 | 0 | 0.344109 | -0.504143 | 0.504143 | 0.344109 | 0.863636 | 1.590909 | 2.318182 | 16.477689 | 9.967712 | 2.287997 | -2.148009 | 2.482209 | -2.099174 | 6.14946 | 0.326966 | 2.472859 | 2.50931 | 1,149.924787 | 15.75663 | 10.576548 | 10.576548 | 10.396755 | 6.023873 | 6.023873 | 4.767713 | 4.767713 | 3.549271 | 3.549271 | 2.582637 | 2.582637 | -3.42 | 113,219.861343 | 12.330497 | 3.611607 | 1.257169 | 118.919489 | 29.260411 | 0 | 17.092779 | 16.927814 | 5.946308 | 5.625586 | 4.794537 | 4.794537 | 0 | 0 | 0 | 6.066367 | 17.016043 | 10.772448 | 29.260411 | 21.741693 | 0 | 0 | 0 | 0 | 0 | 32.776185 | 0 | 34.518542 | 11.054377 | 0 | 23.194843 | 0 | 20.42611 | 0 | 0 | 0 | 30.55611 | 0 | 33.065392 | 0 | 141.34 | 40.009467 | 30.015184 | 0 | 27.305144 | 0 | 12.132734 | 0 | 0 | 0 | 0 | 8.834302 | 9.937867 | 0 | 23.642661 | 39.006348 | -2.222973 | -3.249203 | 1.885301 | 0 | 0 | 0 | 0 | 22 | 4 | 8 | 1 | 1 | 2 | 1 | 1 | 2 | 8 | 4 | 8 | 0 | 0 | 0 | 0 | 4 | 1.2644 | 72.9932 | 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 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C2C3=C4C(=C(OC3=C(C1=O)O)O)C=C(C(=C4OC2=O)O)O |
3,211 | 4.275863 | 4.275863 | 1.200894 | 1.200894 | 0.48641 | 246.313 | 232.201 | 246.115698 | 92 | 0 | 0.050325 | -0.354267 | 0.354267 | 0.050325 | 0.894737 | 1.736842 | 2.631579 | 14.703483 | 9.970258 | 2.125902 | -2.07699 | 2.352625 | -1.869202 | 6.156601 | 1.346849 | 2.84469 | 2.394017 | 932.114417 | 12.982763 | 10.988665 | 10.988665 | 9.270857 | 6.504432 | 6.504432 | 5.091843 | 5.091843 | 4.085159 | 4.085159 | 3.102341 | 3.102341 | -2.35 | 51,184.511415 | 10.561311 | 3.575433 | 1.284263 | 110.635089 | 4.983979 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 18.199101 | 42.493336 | 34.069061 | 5.516701 | 0 | 32.578298 | 0 | 9.967957 | 0 | 13.847474 | 0 | 53.852425 | 0 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 13.847474 | 11.126903 | 42.725522 | 0 | 32.578298 | 0 | 28.68 | 0 | 0 | 0 | 0 | 0 | 0 | 43.705201 | 0 | 12.393687 | 54.147267 | 0 | 0 | 0 | 7.834687 | 5.153947 | 5.055292 | 0 | 10.58733 | 3.835457 | 4.36662 | 0 | 0.117647 | 19 | 1 | 2 | 0 | 0 | 0 | 2 | 2 | 4 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 4 | 4.48614 | 80.5797 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C |
3,212 | 16.867451 | 16.867451 | 0.029963 | -2.292506 | 0.009441 | 2,067.28 | 1,911.04 | 2,065.987112 | 822 | 0 | 0.335826 | -0.458352 | 0.458352 | 0.335826 | 0.486111 | 1.013889 | 1.638889 | 16.802365 | 9.328571 | 2.743788 | -2.716573 | 2.764475 | -2.697673 | 5.890416 | -0.390309 | 0.66921 | 0.787434 | 4,465.619027 | 106.143349 | 83.699674 | 83.699674 | 67.415798 | 49.840087 | 49.840087 | 44.135146 | 44.135146 | 33.912542 | 33.912542 | 24.601833 | 24.601833 | -4.94 | 480,303,221,530,484,900,000,000,000,000,000,000,000,000,000,000,000 | 116.155292 | 45.763208 | 22.600939 | 834.121957 | 208.030452 | 164.055991 | 56.23812 | 12.197206 | 0 | 17.907916 | 9.589074 | 9.589074 | 0 | 13.157871 | 84.419365 | 151.585141 | 24.332654 | 86.93633 | 221.891812 | 23.815096 | 0 | 5.316789 | 50.243661 | 436.873261 | 39.641292 | 60.257285 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 443.797598 | 104.441682 | 50.243661 | 173.98218 | 60.257285 | 0 | 0 | 0 | 711.74 | 371.176139 | 127.039204 | 9.589074 | 61.506951 | 32.104108 | 5.573105 | 52.846746 | 33.770969 | 6.923737 | 52.245629 | 85.263533 | 110.567377 | 0 | 58.331903 | 261.59579 | -8.609648 | -5.221366 | -1.377544 | -59.418846 | 26.965668 | 0 | 0.857143 | 144 | 24 | 46 | 5 | 8 | 13 | 0 | 0 | 0 | 45 | 24 | 46 | 34 | 4 | 8 | 12 | 13 | -4.8909 | 488.2491 | 0 | 23 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 3 | 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)OC1C(C(C(CO1)O)O)O)O)O |
3,213 | 16.819893 | 16.819893 | 0.026463 | -2.287782 | 0.009614 | 2,026.227 | 1,873.011 | 2,024.960563 | 806 | 0 | 0.335826 | -0.458352 | 0.458352 | 0.335826 | 0.468085 | 0.971631 | 1.588652 | 16.803028 | 9.328572 | 2.743226 | -2.716487 | 2.76431 | -2.695977 | 5.890107 | -0.390309 | 0.913818 | 0.777383 | 4,326.827046 | 103.858891 | 81.738639 | 81.738639 | 66.021951 | 48.855486 | 48.855486 | 43.399432 | 43.399432 | 33.510218 | 33.510218 | 24.195001 | 24.195001 | -4.45 | 6,599,805,077,478,212,000,000,000,000,000,000,000,000,000,000,000 | 113.696066 | 44.606285 | 21.993241 | 816.474922 | 207.820191 | 164.118117 | 56.23812 | 6.290027 | 0 | 17.907916 | 4.794537 | 9.589074 | 0 | 13.157871 | 84.419365 | 151.585141 | 17.408917 | 86.93633 | 222.203802 | 17.907916 | 0 | 0 | 50.243661 | 430.011649 | 39.641292 | 60.257285 | 0 | 0 | 0 | 0 | 0 | 0 | 443.059071 | 99.647145 | 50.243661 | 167.058443 | 60.257285 | 0 | 0 | 0 | 702.87 | 365.331084 | 127.351195 | 9.589074 | 61.506951 | 32.104108 | 5.573105 | 45.923009 | 33.770969 | 20.771212 | 33.081366 | 85.263533 | 109.819402 | 0 | 45.174942 | 269.253834 | -8.521346 | -4.569494 | 0 | -61.228406 | 25.737735 | 0 | 0.864583 | 141 | 24 | 45 | 5 | 8 | 13 | 0 | 0 | 0 | 45 | 24 | 45 | 33 | 4 | 8 | 12 | 13 | -5.0347 | 476.6512 | 0 | 24 | 23 | 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 | 7 | 0 | 0 | 0 | 3 | 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O |
3,214 | 16.870651 | 16.870651 | 0.057081 | -2.298168 | 0.009236 | 2,083.279 | 1,927.039 | 2,081.982026 | 828 | 0 | 0.335999 | -0.458352 | 0.458352 | 0.335999 | 0.475862 | 0.97931 | 1.586207 | 16.802555 | 9.328571 | 2.743923 | -2.716573 | 2.76452 | -2.697673 | 5.893157 | -0.390309 | 0.714037 | 0.78751 | 4,486.341189 | 106.850455 | 83.853994 | 83.853994 | 67.953803 | 50.009868 | 50.009868 | 44.135486 | 44.135486 | 33.963313 | 33.963313 | 24.671398 | 24.671398 | -4.98 | 354,778,619,044,321,020,000,000,000,000,000,000,000,000,000,000,000 | 117.096303 | 46.354601 | 22.979145 | 838.916191 | 213.136979 | 164.055991 | 56.23812 | 12.197206 | 0 | 17.907916 | 9.589074 | 9.589074 | 0 | 13.157871 | 84.419365 | 144.661404 | 18.759549 | 99.116316 | 226.998339 | 23.815096 | 0 | 5.316789 | 50.243661 | 429.949524 | 46.248174 | 60.257285 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 455.511008 | 104.441682 | 50.243661 | 167.058443 | 60.257285 | 0 | 0 | 0 | 731.97 | 377.783021 | 132.145732 | 9.589074 | 61.506951 | 37.677213 | 0 | 58.922766 | 20.771212 | 20.771212 | 38.398154 | 85.263533 | 110.412758 | 0 | 58.413015 | 271.700007 | -9.156915 | -5.484807 | -1.381581 | -60.625897 | 24.456754 | 0 | 0.857143 | 145 | 25 | 47 | 5 | 8 | 13 | 0 | 0 | 0 | 46 | 25 | 47 | 35 | 4 | 8 | 12 | 13 | -5.9185 | 489.6609 | 0 | 24 | 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 3 | 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)CO)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)OC1C(C(C(CO1)O)O)O)O)O |
3,215 | 16.823093 | 16.823093 | 0.053581 | -2.293443 | 0.009373 | 2,042.226 | 1,889.01 | 2,040.955477 | 812 | 0 | 0.335999 | -0.458352 | 0.458352 | 0.335999 | 0.450704 | 0.929577 | 1.528169 | 16.803218 | 9.328572 | 2.74336 | -2.716487 | 2.764354 | -2.695977 | 5.892819 | -0.390309 | 0.688384 | 0.777491 | 4,347.443572 | 104.565998 | 81.89296 | 81.89296 | 66.559956 | 49.025267 | 49.025267 | 43.399771 | 43.399771 | 33.560989 | 33.560989 | 24.264566 | 24.264566 | -4.49 | 41,405,001,732,283,575,000,000,000,000,000,000,000,000,000,000,000 | 114.636451 | 45.194798 | 22.042597 | 821.269156 | 212.926718 | 164.118117 | 56.23812 | 6.290027 | 0 | 17.907916 | 4.794537 | 9.589074 | 0 | 13.157871 | 84.419365 | 144.661404 | 11.835812 | 99.116316 | 227.31033 | 17.907916 | 0 | 0 | 50.243661 | 423.087912 | 46.248174 | 60.257285 | 0 | 0 | 0 | 0 | 0 | 0 | 454.772481 | 99.647145 | 50.243661 | 160.134706 | 60.257285 | 0 | 0 | 0 | 723.1 | 371.937966 | 132.457722 | 9.589074 | 61.506951 | 37.677213 | 0 | 51.999029 | 20.771212 | 20.771212 | 33.081366 | 85.263533 | 109.664782 | 0 | 45.254805 | 279.351854 | -9.068613 | -4.829645 | 0 | -62.439495 | 23.232978 | 0 | 0.864583 | 142 | 25 | 46 | 5 | 8 | 13 | 0 | 0 | 0 | 46 | 25 | 46 | 34 | 4 | 8 | 12 | 13 | -6.0623 | 478.063 | 0 | 25 | 24 | 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 | 7 | 0 | 0 | 0 | 3 | 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)CO)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O |
3,216 | 11.6595 | 11.6595 | 0.058283 | -0.682385 | 0.464743 | 294.391 | 268.183 | 294.183109 | 118 | 0 | 0.226762 | -0.504016 | 0.504016 | 0.226762 | 0.857143 | 1.380952 | 1.952381 | 16.285457 | 9.944911 | 2.269527 | -2.117524 | 2.216591 | -2.187502 | 6.201065 | -0.118946 | 2.463226 | 2.190854 | 432.071062 | 15.664926 | 12.859342 | 12.859342 | 10.074586 | 7.993472 | 7.993472 | 5.62854 | 5.62854 | 3.824111 | 3.824111 | 2.513299 | 2.513299 | -1.58 | 40,015.102143 | 17.471493 | 9.373345 | 5.737869 | 126.104799 | 10.213055 | 0 | 11.51833 | 11.56649 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 58.29031 | 12.841643 | 11.649125 | 0 | 19.802129 | 11.56649 | 0 | 0 | 0 | 71.131953 | 0 | 23.167454 | 0 | 0 | 0 | 0 | 0 | 0 | 21.779545 | 9.589074 | 0 | 71.131953 | 23.167454 | 0 | 0 | 0 | 74.6 | 23.08482 | 19.802129 | 0 | 5.573105 | 6.420822 | 25.338485 | 38.52493 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 22.98382 | 18.927662 | 0.058283 | -2.369649 | 0 | 11.530459 | 2.202759 | 0 | 0.647059 | 21 | 2 | 4 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 2 | 4 | 10 | 0 | 0 | 0 | 1 | 4.3131 | 82.2246 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O |
3,217 | 5.564458 | 5.564458 | 0.733727 | 0.733727 | 0.79311 | 302.422 | 276.214 | 302.210661 | 120 | 0 | 0.20617 | -0.379883 | 0.379883 | 0.20617 | 1.136364 | 2 | 2.863636 | 16.473006 | 10.296538 | 2.189098 | -2.225969 | 2.231249 | -2.308459 | 5.784022 | 0.139727 | 2.751271 | 1.905212 | 609.724787 | 15.363597 | 13.663358 | 13.663358 | 10.792025 | 8.258194 | 8.258194 | 5.892957 | 5.892957 | 4.300102 | 4.300102 | 3.071341 | 3.071341 | -1.59 | 147,897.300901 | 15.31124 | 7.113777 | 3.254175 | 132.02865 | 19.103782 | 0 | 0 | 5.948339 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 12.132734 | 39.069721 | 32.785908 | 17.640283 | 4.736863 | 16.981741 | 0 | 14.450988 | 0 | 19.889315 | 51.340371 | 24.265468 | 0 | 0 | 4.89991 | 5.948339 | 0 | 0 | 60.891449 | 11.281619 | 0 | 13.344559 | 24.265468 | 0 | 11.033401 | 0 | 33.53 | 0 | 0 | 0 | 0 | 0 | 57.402586 | 11.937522 | 0 | 6.923737 | 45.680059 | 9.720841 | 7.880245 | 0 | 9.718657 | 0 | 2.279078 | 1.093707 | 8.393907 | 1.18568 | 8.75273 | 2.195996 | 0.588235 | 22 | 0 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 0 | 5 | 5 | 0 | 1 | 1 | 3 | 2.2147 | 90.553 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C |
3,218 | 12.376852 | 12.376852 | 0.064815 | -0.63463 | 0.579495 | 270.24 | 260.16 | 270.052823 | 100 | 0 | 0.201473 | -0.507797 | 0.507797 | 0.201473 | 0.75 | 1.3 | 1.95 | 16.269057 | 9.820152 | 2.343538 | -2.19472 | 2.383762 | -2.209582 | 6.299384 | 0.097359 | 2.335441 | 2.395675 | 725.836262 | 14.60193 | 10.467538 | 10.467538 | 9.396755 | 5.88847 | 5.88847 | 4.752312 | 4.752312 | 3.307552 | 3.307552 | 2.484753 | 2.484753 | -2.82 | 30,603.61607 | 12.225961 | 3.835039 | 1.495312 | 113.283238 | 15.319582 | 17.248535 | 5.783245 | 5.783245 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 30.68629 | 17.19327 | 11.126903 | 24.908657 | 11.56649 | 0 | 0 | 0 | 6.923737 | 0 | 52.082726 | 0 | 17.248535 | 0 | 0 | 17.248535 | 0 | 26.886072 | 0 | 6.923737 | 37.406332 | 24.265468 | 0 | 0 | 0 | 94.83 | 17.316002 | 24.908657 | 0 | 33.75283 | 5.563451 | 12.132734 | 12.132734 | 6.923737 | 0 | 0 | 0 | 0 | 0 | 24.740782 | 29.131468 | 0.332192 | -2.229097 | 5.003611 | 0 | 1.687709 | 0 | 0.066667 | 20 | 3 | 5 | 1 | 0 | 1 | 2 | 0 | 2 | 5 | 3 | 5 | 0 | 0 | 0 | 0 | 3 | 1.88722 | 69.4804 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
3,219 | 11.939687 | 11.939687 | 0.198295 | -0.198295 | 0.743739 | 239.275 | 222.139 | 239.126991 | 94 | 0 | 0.310499 | -0.486519 | 0.486519 | 0.310499 | 1.470588 | 2.176471 | 2.823529 | 16.484757 | 10.299404 | 2.187815 | -2.290661 | 2.233456 | -2.376753 | 5.554972 | 0.122022 | 2.3646 | 2.373745 | 438.078063 | 12.250712 | 10.17927 | 10.17927 | 8.236382 | 5.755137 | 5.755137 | 3.820127 | 3.820127 | 2.71447 | 2.71447 | 1.818399 | 1.818399 | -1.56 | 9,032.772334 | 11.911818 | 5.179884 | 2.411674 | 99.746334 | 14.373636 | 5.687386 | 0 | 5.749512 | 0 | 5.559267 | 4.794537 | 4.681803 | 5.098682 | 0 | 0 | 6.923737 | 20.137185 | 26.017489 | 9.473726 | 5.687386 | 0 | 9.780485 | 7.047672 | 6.923737 | 37.810068 | 16.550648 | 0 | 5.749512 | 15.19604 | 5.687386 | 5.749512 | 0 | 42.690643 | 11.784535 | 0 | 6.923737 | 10.991381 | 0 | 0 | 0 | 56.59 | 0 | 4.794537 | 0 | 5.559267 | 25.570158 | 18.776899 | 4.681803 | 13.244516 | 6.923737 | 9.998592 | 9.473726 | 12.021442 | 0 | 14.012001 | 4.038445 | 0.563974 | 0.381389 | 0 | 1.678287 | 5.185466 | 1.618996 | 0.636364 | 17 | 0 | 6 | 0 | 1 | 1 | 0 | 1 | 1 | 6 | 0 | 6 | 3 | 0 | 1 | 1 | 2 | 0.0156 | 63.679 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 | CCOC1=C(C=NN(C1=O)C)N2CCOCC2 |
3,220 | 12.698341 | 12.698341 | 0.261797 | -0.986972 | 0.635835 | 376.453 | 348.229 | 376.199822 | 148 | 0 | 0.325915 | -0.479712 | 0.479712 | 0.325915 | 1.296296 | 2 | 2.62963 | 16.533932 | 10.041588 | 2.364623 | -2.274278 | 2.185774 | -2.529073 | 5.876437 | -0.150036 | 3.14992 | 2.007037 | 649.031973 | 19.81119 | 15.888863 | 15.888863 | 12.934759 | 9.435378 | 9.435378 | 6.745158 | 6.745158 | 4.778175 | 4.778175 | 3.376785 | 3.376785 | -2.41 | 1,167,133.724695 | 20.896514 | 10.06142 | 5.78708 | 159.236803 | 14.7433 | 12.083682 | 0 | 5.90718 | 0 | 11.938611 | 14.905863 | 4.794537 | 0 | 0 | 30.331835 | 45.094212 | 6.544756 | 12.648723 | 24.227002 | 17.84579 | 0 | 10.216698 | 0 | 57.656283 | 13.151638 | 35.895287 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 59.129388 | 25.541296 | 0 | 38.673391 | 30.331835 | 0 | 0 | 0 | 95.94 | 30.064133 | 19.490139 | 0 | 12.514062 | 32.228043 | 5.563451 | 4.89991 | 13.847474 | 30.331835 | 5.316789 | 4.736863 | 5.137459 | 0 | 37.724933 | 12.32555 | 1.095428 | -1.683086 | 7.690491 | 2.288062 | 4.087829 | 0 | 0.55 | 27 | 2 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 2 | 7 | 9 | 0 | 1 | 1 | 2 | 1.6046 | 100.1525 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O |
3,221 | 12.559087 | 12.559087 | 0.030471 | -0.649209 | 0.034083 | 721.876 | 678.532 | 721.282172 | 270 | 0 | 0.256368 | -0.430686 | 0.430686 | 0.256368 | 0.75 | 1.384615 | 2.038462 | 32.166569 | 10.004472 | 2.326462 | -2.358241 | 2.409073 | -2.307773 | 7.986568 | -0.244636 | 3.634529 | 1.118183 | 1,811.704518 | 36.124534 | 28.779447 | 29.595944 | 25.483029 | 17.56601 | 18.551609 | 12.670078 | 13.641327 | 8.847385 | 9.807408 | 6.053735 | 6.89495 | -4.78 | 735,924,543,305.5192 | 36.992368 | 18.633186 | 10.175361 | 307.092591 | 24.314193 | 5.693928 | 12.050274 | 11.814359 | 5.222756 | 0 | 14.796327 | 10.464075 | 0 | 0 | 121.665401 | 36.10128 | 47.393059 | 18.814815 | 33.793732 | 29.263631 | 0 | 10.464075 | 0 | 75.273349 | 11.069642 | 125.884962 | 0 | 22.581078 | 10.796885 | 5.687386 | 0 | 11.761885 | 38.968938 | 25.669682 | 0 | 74.030099 | 118.834514 | 0 | 22.581078 | 0 | 143.15 | 12.197206 | 14.695602 | 0 | 31.142816 | 42.346282 | 52.113076 | 11.761885 | 5.480097 | 109.194607 | 5.316789 | 24.082108 | 19.446982 | 1.507224 | 28.597644 | 21.669101 | 7.686661 | 0.829232 | 35.287295 | 3.172998 | -0.030471 | 0 | 0.292683 | 52 | 4 | 10 | 0 | 1 | 1 | 4 | 1 | 5 | 9 | 4 | 11 | 16 | 0 | 1 | 1 | 6 | 8.6231 | 199.2237 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | C1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6 |
3,222 | 11.316003 | 11.316003 | 0.010741 | -1.860735 | 0.575409 | 406.929 | 400.881 | 403.816881 | 108 | 0 | 0.304119 | -0.268096 | 0.304119 | 0.268096 | 0.947368 | 1.315789 | 1.684211 | 35.54031 | 9.828012 | 2.82058 | -2.333009 | 2.75882 | -2.45162 | 7.74713 | 0.207289 | 2.543556 | 2.187726 | 470.183414 | 14.215178 | 8.969694 | 14.321764 | 8.686411 | 5.188424 | 8.456211 | 4.612036 | 8.76734 | 3.940674 | 8.946869 | 2.959224 | 6.598895 | 1.55 | 17,026.561798 | 15.445866 | 4.526743 | 1.589443 | 141.790641 | 0 | 9.748345 | 4.333354 | 0 | 0 | 11.361316 | 8.366171 | 0 | 4.208898 | 23.20188 | 46.40376 | 0 | 11.835812 | 23.278337 | 12.575069 | 80.966956 | 0 | 0 | 11.835812 | 14.081699 | 13.213764 | 10.064573 | 0 | 0 | 0 | 0 | 0 | 69.605639 | 31.504361 | 19.727487 | 11.835812 | 0 | 10.064573 | 0 | 0 | 0 | 35.53 | 37.278827 | 4.208898 | 0 | 23.278337 | 0 | 0 | 0 | 0 | 0 | 0 | 77.97181 | 19.74663 | 36.351366 | -2.77963 | 0.209936 | 0 | -0.910895 | 0 | 0 | 0.021481 | 0 | 0.777778 | 19 | 0 | 3 | 2 | 1 | 3 | 0 | 0 | 0 | 3 | 0 | 10 | 0 | 1 | 1 | 2 | 3 | 3.6898 | 77.3634 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
3,223 | 10.762963 | 10.762963 | 0.385556 | -1.055926 | 0.631184 | 186.163 | 176.083 | 186.052823 | 72 | 0 | 0.309631 | -0.480934 | 0.480934 | 0.309631 | 1 | 1.384615 | 1.692308 | 16.518092 | 9.792443 | 2.552584 | -2.199865 | 2.430311 | -2.375765 | 5.816299 | -0.153531 | 2.597705 | 2.244422 | 235.260001 | 9.585422 | 6.842787 | 6.842787 | 6.109061 | 4.220713 | 4.220713 | 3.518379 | 3.518379 | 2.843575 | 2.843575 | 2.305301 | 2.305301 | -1.1 | 1,343.013263 | 8.496118 | 2.697682 | 1.10917 | 74.30724 | 14.949918 | 0 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 0 | 12.841643 | 0 | 24.043745 | 24.538992 | 11.938611 | 0 | 0 | 11.835812 | 25.049576 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34.359598 | 14.325937 | 11.835812 | 12.841643 | 0 | 0 | 0 | 0 | 83.83 | 23.774423 | 9.589074 | 0 | 12.207933 | 12.841643 | 0 | 0 | 0 | 0 | 0 | 14.949918 | 5.258426 | 0 | 21.525926 | 17.622593 | 0 | -3.813241 | 0 | 0.572963 | 0 | 0 | 0.75 | 13 | 2 | 5 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 2 | 5 | 2 | 0 | 2 | 2 | 2 | -0.0508 | 40.1466 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC2C(C(C1O2)C(=O)O)C(=O)O |
3,224 | 11.587963 | 11.587963 | 2.525463 | -4.629244 | 0.483294 | 184.491 | 182.475 | 183.971433 | 62 | 0 | 0.404703 | -0.254473 | 0.404703 | 0.254473 | 1.2 | 1.6 | 1.7 | 35.495779 | 10.685411 | 2.427272 | -2.143218 | 2.272655 | -2.308764 | 6.196178 | -0.329977 | 1.603052 | 3.865559 | 105.066186 | 8.361807 | 4.330736 | 5.086665 | 4.359878 | 1.979338 | 2.415773 | 1.241001 | 1.624176 | 0.50026 | 0.754304 | 0.170212 | 0.221647 | -0.1 | 78.549532 | 9.9 | 3.337834 | 3.165718 | 57.713624 | 0 | 0 | 0 | 0 | 5.630857 | 12.720095 | 4.736863 | 4.390415 | 17.56166 | 0 | 11.60094 | 0 | 0 | 0 | 26.688938 | 11.60094 | 0 | 0 | 0 | 18.350952 | 0 | 0 | 0 | 0 | 0 | 21.952075 | 0 | 11.60094 | 18.350952 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 0 | 9.23 | 18.350952 | 21.952075 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.337803 | 0 | 59.024537 | 4.138503 | 0 | 0 | -3.2625 | 0 | 0 | -4.629244 | -3.743519 | 0 | 1 | 10 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 7 | 3 | 0 | 0 | 0 | 0 | 2.3528 | 22.785 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(OC(F)F)(F)F)(F)Cl |
3,225 | 13.863235 | 13.863235 | 0.430807 | -1.278361 | 0.31673 | 639.831 | 582.375 | 639.40948 | 258 | 0 | 0.329407 | -0.45043 | 0.45043 | 0.329407 | 0.377778 | 0.555556 | 0.688889 | 16.563423 | 9.971075 | 2.448089 | -2.381441 | 2.247862 | -2.57485 | 5.937105 | -0.181294 | 2.90043 | 3.932413 | 952.156648 | 35.245676 | 29.944079 | 29.944079 | 20.573845 | 15.991536 | 15.991536 | 14.218504 | 14.218504 | 8.189593 | 8.189593 | 5.645323 | 5.645323 | -3.18 | 952,335,339.201967 | 39.843912 | 16.401352 | 9.417733 | 269.000837 | 28.910318 | 18.125522 | 18.311899 | 0 | 17.721539 | 17.907916 | 14.383612 | 14.383612 | 0 | 0 | 83.084846 | 35.507436 | 21.143016 | 0 | 42.977812 | 35.629455 | 0 | 14.699729 | 35.507436 | 119.522268 | 21.143016 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 107.909622 | 42.977812 | 35.507436 | 83.084846 | 0 | 0 | 0 | 0 | 139.83 | 107.574313 | 28.767223 | 0 | 0 | 0 | 0 | 35.842745 | 83.084846 | 0 | 0 | 14.210589 | 17.421613 | 0 | 86.280704 | 0 | 0 | -7.00546 | -3.3375 | -3.835083 | 20.678858 | 4.296869 | 0.818182 | 45 | 0 | 12 | 0 | 1 | 1 | 0 | 0 | 0 | 9 | 0 | 12 | 6 | 0 | 1 | 1 | 1 | 3.1524 | 168.342 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C |
3,226 | 12.362853 | 12.362853 | 0.134998 | -1.369017 | 0.126638 | 565.796 | 510.356 | 565.409086 | 230 | 0 | 0.351233 | -0.393567 | 0.393567 | 0.351233 | 0.825 | 1.3 | 1.725 | 16.563076 | 10.029622 | 2.432937 | -2.16866 | 2.277249 | -2.357402 | 5.890456 | -0.115881 | 3.226553 | 1.4266 | 863.717596 | 29.003578 | 24.774157 | 24.774157 | 19.472764 | 15.990413 | 15.990413 | 11.39362 | 11.39362 | 7.896176 | 7.896176 | 5.355156 | 5.355156 | -1.81 | 579,806,608.509372 | 34.391529 | 20.974397 | 13.235197 | 240.297429 | 25.373234 | 24.129762 | 6.227901 | 5.90718 | 0 | 5.689743 | 9.361637 | 4.794537 | 4.983979 | 0 | 122.498526 | 12.487189 | 12.617665 | 6.606882 | 24.850982 | 11.725043 | 0 | 9.551078 | 0 | 159.87997 | 11.923671 | 22.747491 | 0 | 0 | 11.006532 | 5.817863 | 0 | 0 | 55.696621 | 9.5314 | 0 | 141.568071 | 17.057748 | 0 | 0 | 0 | 133.91 | 36.836426 | 24.908657 | 0 | 11.725043 | 6.420822 | 23.829565 | 114.996357 | 0 | 0 | 17.224504 | 4.736863 | 6.395618 | 0 | 28.442297 | 31.823418 | -0.725799 | -0.055241 | 1.44892 | 21.714276 | 1.789844 | 0 | 0.83871 | 40 | 4 | 9 | 0 | 1 | 1 | 0 | 1 | 1 | 8 | 4 | 9 | 23 | 0 | 1 | 1 | 2 | 5.6152 | 158.1501 | 0 | 3 | 3 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17 | 0 | CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O |
3,227 | 14.432409 | 14.432409 | 0.010987 | -1.328065 | 0.863919 | 320.324 | 303.188 | 320.128469 | 122 | 0 | 0.340725 | -0.477497 | 0.477497 | 0.340725 | 1.434783 | 2.130435 | 2.73913 | 19.142229 | 10.152364 | 2.208094 | -2.285248 | 2.214183 | -2.439369 | 5.916211 | 0.069456 | 2.554557 | 2.243585 | 827.562288 | 16.560113 | 12.67355 | 12.67355 | 11.024076 | 7.452386 | 7.452386 | 5.365082 | 5.365082 | 3.971247 | 3.971247 | 2.768279 | 2.768279 | -2.48 | 179,503.578185 | 15.417012 | 5.958731 | 2.653354 | 130.903608 | 19.890325 | 11.210629 | 11.635084 | 5.42879 | 0 | 5.969305 | 4.794537 | 14.168931 | 0 | 0 | 0 | 12.990104 | 38.920626 | 5.386224 | 14.29148 | 22.82057 | 0 | 14.867867 | 0 | 13.468494 | 31.078935 | 33.867211 | 0 | 0 | 15.645489 | 10.208278 | 0 | 0 | 46.805936 | 6.544756 | 5.817221 | 17.281726 | 17.057748 | 0 | 11.033401 | 0 | 87.46 | 17.215317 | 13.979489 | 0 | 16.767538 | 25.281446 | 19.15588 | 6.196844 | 4.5671 | 11.823647 | 10.300767 | 5.106527 | 15.993245 | 0 | 29.587522 | 12.29952 | -0.78855 | -1.739763 | 1.097851 | 1.263337 | 4.953503 | 0 | 0.4 | 23 | 2 | 7 | 0 | 1 | 1 | 0 | 2 | 2 | 6 | 2 | 8 | 3 | 0 | 1 | 1 | 3 | 0.6633 | 83.677 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O |
3,228 | 14.202352 | 14.202352 | 0.029556 | -0.711072 | 0.464074 | 470.694 | 424.326 | 470.33961 | 190 | 0 | 0.308868 | -0.480829 | 0.480829 | 0.308868 | 0.911765 | 1.558824 | 2.205882 | 16.368046 | 9.331855 | 2.697654 | -2.700769 | 2.746228 | -2.662036 | 5.95408 | -0.202031 | 2.734977 | 1.622021 | 964.852146 | 25.11252 | 22.461636 | 22.461636 | 15.551584 | 13.726424 | 13.726424 | 14.934107 | 14.934107 | 13.069963 | 13.069963 | 10.362698 | 10.362698 | -1.16 | 20,345,642.244394 | 24.530705 | 6.985897 | 2.810907 | 205.515325 | 10.213055 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 47.115528 | 109.697916 | 5.917906 | 11.518957 | 19.802129 | 11.75255 | 0 | 0 | 50.243661 | 112.357521 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 28.069571 | 9.589074 | 50.243661 | 106.253555 | 11.649125 | 0 | 0 | 0 | 74.6 | 11.384296 | 19.802129 | 0 | 50.797976 | 12.338728 | 51.366573 | 5.573105 | 0 | 12.999757 | 41.542423 | 0 | 0 | 0 | 26.432762 | 20.910438 | 0.141583 | 0.060276 | 0 | 9.952512 | 15.835764 | 0 | 0.866667 | 34 | 2 | 4 | 5 | 0 | 5 | 0 | 0 | 0 | 3 | 2 | 4 | 1 | 4 | 0 | 4 | 5 | 6.4126 | 133.0716 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C |
3,229 | 12.198334 | 12.198334 | 0.004828 | -0.840261 | 0.356281 | 400.471 | 372.247 | 400.188589 | 156 | 0 | 0.30534 | -0.490556 | 0.490556 | 0.30534 | 1.310345 | 2.068966 | 2.793103 | 16.523312 | 9.902869 | 2.387055 | -2.162399 | 2.327975 | -2.199922 | 5.84421 | -0.140051 | 2.997543 | 1.858573 | 747.891381 | 21.062267 | 16.568508 | 16.568508 | 14.007239 | 9.721542 | 9.721542 | 6.923358 | 6.923358 | 4.780206 | 4.780206 | 3.191549 | 3.191549 | -2.66 | 2,950,337.284069 | 22.62726 | 12.020282 | 7.700282 | 170.699381 | 19.686781 | 24.243605 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 5.731219 | 30.351141 | 37.126418 | 24.677455 | 13.213764 | 29.275855 | 11.75255 | 0 | 0 | 11.835812 | 37.891219 | 13.71668 | 60.367134 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 47.890217 | 14.325937 | 11.835812 | 25.683286 | 60.367134 | 0 | 0 | 0 | 93.06 | 12.207933 | 19.802129 | 0 | 43.036888 | 18.591155 | 0 | 7.109798 | 36.436815 | 18.199101 | 10.468082 | 4.736863 | 10.061441 | 0 | 23.238529 | 20.307412 | 2.965913 | -0.336154 | 9.179079 | 6.484503 | 0.088072 | 1.344538 | 0.434783 | 29 | 2 | 6 | 1 | 0 | 1 | 1 | 0 | 1 | 6 | 2 | 6 | 10 | 1 | 0 | 1 | 2 | 2.6032 | 108.2146 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O |
3,230 | 13.039056 | 13.039056 | 0.005069 | -0.638686 | 0.736933 | 316.441 | 288.217 | 316.203845 | 126 | 0 | 0.30915 | -0.480821 | 0.480821 | 0.30915 | 1.130435 | 1.869565 | 2.565217 | 16.3681 | 9.405874 | 2.674019 | -2.621375 | 2.70583 | -2.591161 | 6.026555 | -0.181937 | 2.676037 | 1.79157 | 608.008044 | 16.620956 | 14.359722 | 14.359722 | 10.755325 | 9.225991 | 9.225991 | 9.214738 | 9.214738 | 8.458587 | 8.458587 | 7.368419 | 7.368419 | -1.12 | 173,273.41152 | 15.410174 | 4.488009 | 1.663956 | 138.077502 | 5.106527 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 19.923495 | 80.611302 | 5.41499 | 5.41499 | 14.695602 | 11.75255 | 0 | 0 | 33.99869 | 65.214047 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 9.589074 | 33.99869 | 65.214047 | 12.15204 | 0 | 0 | 0 | 54.37 | 11.384296 | 14.695602 | 0 | 16.747887 | 17.619057 | 56.939678 | 0 | 0 | 6.923737 | 13.502673 | 0 | 0 | 0 | 25.06526 | 9.889532 | 0.034667 | 0.645055 | 0 | 7.753213 | 8.362273 | 0 | 0.8 | 23 | 1 | 3 | 4 | 0 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 1 | 4 | 0 | 4 | 4 | 4.2191 | 87.8358 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4=O)(C)C(=O)O |
3,231 | 12.906013 | 12.906013 | 0.029146 | -0.86012 | 0.697654 | 316.441 | 288.217 | 316.203845 | 126 | 0 | 0.161892 | -0.384754 | 0.384754 | 0.161892 | 1.130435 | 1.826087 | 2.521739 | 16.28313 | 9.361734 | 2.67798 | -2.666991 | 2.700858 | -2.657191 | 5.896969 | -0.197281 | 2.453854 | 1.818373 | 618.376326 | 16.784093 | 14.522859 | 14.522859 | 10.626517 | 9.04504 | 9.04504 | 9.567749 | 9.567749 | 8.228414 | 8.228414 | 7.119888 | 7.119888 | -0.96 | 135,067.46998 | 15.560889 | 4.356589 | 1.697116 | 138.077502 | 5.106527 | 11.887211 | 5.783245 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 32.923252 | 48.851995 | 23.671624 | 0 | 14.695602 | 11.56649 | 0 | 0 | 33.99869 | 65.400108 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 22.776984 | 9.589074 | 33.99869 | 59.296141 | 12.15204 | 0 | 0 | 0 | 54.37 | 11.518957 | 14.695602 | 0 | 22.531132 | 30.4607 | 25.683286 | 5.573105 | 0 | 13.847474 | 13.502673 | 0 | 0 | 0 | 25.447581 | 10.448504 | 0.425905 | 1.287689 | 0 | 3.927322 | 10.546332 | 0 | 0.8 | 23 | 1 | 3 | 5 | 0 | 5 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 5 | 0 | 5 | 5 | 3.3042 | 87.6538 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | CC1(C2CCC34CC(=C)C(CC3C2(CC(=O)C1O)C)CC4=O)C |
3,232 | 13.553994 | 13.553994 | 0.060965 | -1.770196 | 0.094982 | 685.7 | 642.356 | 685.325585 | 268 | 0 | 0.315719 | -0.393679 | 0.393679 | 0.315719 | 0.979167 | 1.625 | 2.229167 | 16.270022 | 10.017654 | 2.356695 | -2.312998 | 2.073085 | -2.640714 | 6.021912 | -0.135299 | 3.033489 | 2.516572 | 1,278.929364 | 35.965526 | 25.73165 | 25.73165 | 22.695217 | 14.67698 | 14.67698 | 10.678876 | 10.678876 | 7.029211 | 7.029211 | 4.414163 | 4.414163 | -5.1 | 10,787,543,658.757317 | 39.080157 | 18.898444 | 11.922854 | 272.963735 | 80.788561 | 29.864403 | 5.959555 | 29.535899 | 5.90718 | 6.031115 | 33.759628 | 4.794537 | 0 | 0 | 0 | 19.3864 | 31.75213 | 25.359571 | 48.881342 | 47.433747 | 0 | 42.534309 | 27.927075 | 61.617476 | 32.848033 | 11.896994 | 0 | 0 | 65.468979 | 4.794537 | 0 | 0 | 137.956374 | 28.767223 | 0 | 19.262465 | 16.889399 | 0 | 0 | 0 | 392.86 | 115.705586 | 48.881342 | 0 | 31.890711 | 6.199955 | 0 | 0 | 0 | 5.316789 | 42.209925 | 22.93467 | 0 | 0 | 94.229122 | 47.987848 | 21.445284 | -6.430657 | -9.749683 | -0.683615 | -2.464967 | 0 | 0.6 | 48 | 19 | 23 | 0 | 2 | 2 | 0 | 0 | 0 | 15 | 15 | 23 | 10 | 0 | 1 | 1 | 2 | -9.2304 | 164.1496 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 7 | 0 | 0 | 1 | 1 | 8 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | C1CN=C(NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(C(CCN)O)N)N |
3,233 | 12.098087 | 12.098087 | 0.278853 | -1.079537 | 0.68291 | 319.407 | 306.303 | 319.033685 | 108 | 0 | 0.323207 | -0.479913 | 0.479913 | 0.323207 | 1.380952 | 2.047619 | 2.666667 | 32.181198 | 10.125234 | 2.326641 | -2.095843 | 2.313021 | -2.327844 | 8.262915 | -0.139817 | 2.668572 | 2.184383 | 650.142393 | 15.405413 | 11.275979 | 12.908972 | 9.969234 | 6.176606 | 7.401351 | 4.460632 | 6.136398 | 2.71964 | 4.097419 | 1.83216 | 3.137062 | -1.92 | 51,151.182639 | 15.468486 | 6.689289 | 4.025051 | 131.689847 | 5.106527 | 10.86529 | 0 | 0 | 5.90718 | 5.969305 | 14.488984 | 0 | 0 | 0 | 60.387614 | 24.136313 | 0 | 4.905137 | 14.695602 | 46.252798 | 0 | 4.89991 | 0 | 6.923737 | 6.544756 | 52.449548 | 0 | 0 | 0 | 0 | 0 | 23.979758 | 32.748213 | 9.589074 | 0 | 12.487189 | 46.886096 | 0 | 6.07602 | 0 | 57.61 | 12.514062 | 9.589074 | 0 | 10.227714 | 4.905137 | 27.798351 | 0 | 6.07602 | 43.331593 | 0 | 17.324401 | 0.278853 | 6.167403 | 24.371999 | 8.778817 | 1.934527 | -1.433045 | 9.736673 | 3.678466 | 1.486307 | 0 | 0.133333 | 21 | 1 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 4 | 1 | 6 | 4 | 0 | 1 | 1 | 2 | 2.9187 | 87.7138 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CC(=O)O |
3,234 | 12.391306 | 12.391306 | 0.102386 | 0.102386 | 0.753652 | 259.393 | 234.193 | 259.193614 | 104 | 0 | 0.166442 | -0.302618 | 0.302618 | 0.166442 | 1.157895 | 1.789474 | 2.368421 | 16.138845 | 9.965604 | 2.192594 | -2.281373 | 2.149935 | -2.353389 | 5.97317 | 0.088338 | 2.473429 | 1.92888 | 403.775171 | 13.664926 | 12.191961 | 12.191961 | 9.202709 | 7.559109 | 7.559109 | 5.677044 | 5.677044 | 4.075029 | 4.075029 | 2.801417 | 2.801417 | -1.15 | 25,130.041076 | 14.263146 | 6.854971 | 3.904294 | 116.361291 | 4.89991 | 0 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 44.533764 | 37.915429 | 18.026114 | 0 | 4.794537 | 5.783245 | 0 | 4.89991 | 5.917906 | 39.530761 | 19.634269 | 35.392371 | 0 | 0 | 0 | 0 | 0 | 0 | 30.317424 | 6.420822 | 5.917906 | 49.031379 | 24.265468 | 0 | 0 | 0 | 20.31 | 0 | 4.794537 | 0 | 11.701151 | 0 | 31.618542 | 24.825916 | 0 | 12.132734 | 30.880118 | 0 | 0 | 0 | 14.828289 | 0 | 2.154577 | 0.387781 | 8.100631 | 4.937821 | 7.424234 | 0 | 0.588235 | 19 | 0 | 2 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 0 | 2 | 5 | 0 | 1 | 1 | 2 | 3.5537 | 79.6055 | 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 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 |
3,235 | 12.877997 | 12.877997 | 0.14603 | -1.674683 | 0.165149 | 474.555 | 436.251 | 474.268964 | 190 | 0 | 0.326313 | -0.481161 | 0.481161 | 0.326313 | 0.757576 | 1.181818 | 1.545455 | 16.375558 | 9.96978 | 2.341315 | -2.286764 | 2.100256 | -2.597006 | 5.94396 | -0.14733 | 2.663791 | 5.414883 | 710.37822 | 26.041087 | 19.993248 | 19.993248 | 15.07607 | 10.872492 | 10.872492 | 9.196068 | 9.196068 | 4.904874 | 4.904874 | 3.055476 | 3.055476 | -2.73 | 3,642,316.173338 | 30.27 | 13.734264 | 10.621161 | 193.217882 | 37.003615 | 24.229489 | 0 | 11.814359 | 5.90718 | 11.938611 | 19.178149 | 4.794537 | 0 | 0 | 41.542423 | 24.17454 | 6.041841 | 6.420822 | 39.292268 | 29.66015 | 0 | 15.950366 | 23.487386 | 84.655396 | 0 | 0 | 0 | 0 | 21.684033 | 0 | 0 | 0 | 75.251062 | 23.972686 | 17.753718 | 54.384066 | 0 | 0 | 0 | 0 | 208.15 | 78.188113 | 29.079213 | 0 | 5.917906 | 6.420822 | 0 | 0 | 27.694949 | 13.847474 | 15.950366 | 15.946722 | 0 | 0 | 60.018874 | 35.218097 | 5.858292 | -6.118874 | -4.801155 | -1.971266 | 10.296032 | 0 | 0.761905 | 33 | 8 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 7 | 12 | 14 | 0 | 0 | 0 | 0 | -0.9536 | 118.7939 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 5 | 3 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)O)N |
3,236 | 11.966605 | 11.966605 | 0.107903 | -1.449798 | 0.559494 | 308.378 | 284.186 | 308.173607 | 122 | 0 | 0.325707 | -0.479717 | 0.479717 | 0.325707 | 1.227273 | 1.818182 | 2.318182 | 16.36872 | 9.99918 | 2.277776 | -2.21775 | 2.075816 | -2.517745 | 5.861777 | -0.143702 | 2.455778 | 2.605535 | 490.17899 | 16.698306 | 12.89864 | 12.89864 | 10.307438 | 7.316428 | 7.316428 | 5.827376 | 5.827376 | 3.310102 | 3.310102 | 2.14231 | 2.14231 | -1.92 | 50,667.613302 | 18.129801 | 8.50507 | 5.829328 | 129.882089 | 21.263511 | 12.145807 | 0 | 0 | 5.90718 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 44.17931 | 24.323001 | 6.041841 | 0 | 19.802129 | 11.876485 | 0 | 5.316789 | 11.651574 | 44.876766 | 0 | 35.895287 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 40.277188 | 16.009896 | 5.917906 | 25.831748 | 30.331835 | 0 | 0 | 0 | 112.65 | 30.064133 | 14.695602 | 0 | 5.917906 | 12.841643 | 5.563451 | 0 | 0 | 44.17931 | 5.316789 | 10.840195 | 0 | 0 | 23.092941 | 21.427132 | 6.746653 | -1.76491 | 7.43569 | -0.825728 | 3.721555 | 0 | 0.5 | 22 | 5 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 6 | 8 | 0 | 0 | 0 | 1 | 0.5328 | 83.1497 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O |
3,237 | 13.001101 | 13.001101 | 0.008275 | -0.866771 | 0.449518 | 480.686 | 432.302 | 480.345089 | 196 | 0 | 0.309107 | -0.465136 | 0.465136 | 0.309107 | 0.911765 | 1.558824 | 2.205882 | 16.535074 | 9.481189 | 2.62665 | -2.556967 | 2.657513 | -2.545964 | 5.738943 | -0.161745 | 3.09261 | 1.576592 | 755.178366 | 25.162408 | 21.983302 | 21.983302 | 15.823946 | 13.714007 | 13.714007 | 13.311579 | 13.311579 | 11.539978 | 11.539978 | 8.948339 | 8.948339 | -0.69 | 25,707,140.049405 | 26.375218 | 9.315733 | 4.04666 | 205.021366 | 25.162973 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 41.542423 | 90.780253 | 0 | 36.940654 | 29.95751 | 5.969305 | 0 | 0 | 58.173229 | 104.483218 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 57.418162 | 9.5314 | 58.173229 | 80.067353 | 0 | 0 | 0 | 0 | 107.22 | 24.415866 | 25.220647 | 0 | 52.809638 | 30.781422 | 25.683286 | 0 | 0 | 6.923737 | 34.618686 | 4.736863 | 5.861931 | 0 | 13.001101 | 42.87855 | -0.345152 | 0.947591 | 0 | 1.613899 | 13.208745 | 0 | 0.964286 | 34 | 4 | 6 | 3 | 1 | 4 | 0 | 0 | 0 | 6 | 4 | 6 | 5 | 3 | 1 | 4 | 4 | 3.39 | 129.5182 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
3,238 | 10.250665 | 10.250665 | 0.008305 | -0.008305 | 0.517639 | 388.68 | 340.296 | 388.370516 | 162 | 0 | 0.05429 | -0.39312 | 0.39312 | 0.05429 | 0.821429 | 1.535714 | 2.285714 | 16.265996 | 9.441083 | 2.5997 | -2.60881 | 2.679349 | -2.537451 | 5.092404 | -0.128873 | 2.989782 | 1.460258 | 540.380375 | 20.104084 | 19.551297 | 19.551297 | 13.253691 | 12.93454 | 12.93454 | 12.615505 | 12.615505 | 10.839255 | 10.839255 | 9.259973 | 9.259973 | -0.04 | 2,160,246.041455 | 21.201913 | 7.898978 | 3.501766 | 174.998655 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 53.881151 | 110.042718 | 0 | 6.103966 | 5.106527 | 0 | 0 | 0 | 52.255323 | 117.772512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 52.255323 | 111.668545 | 0 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 6.103966 | 10.829981 | 54.266986 | 64.208216 | 0 | 0 | 34.618686 | 0 | 0 | 0 | 0 | 10.250665 | 1.153011 | 6.489103 | 0 | 16.59425 | 12.679638 | 0 | 1 | 28 | 1 | 1 | 4 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 1 | 5 | 4 | 0 | 4 | 4 | 7.4686 | 119.0768 | 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 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C |
3,239 | 6.106708 | 6.106708 | 0.249861 | 0.249861 | 0.778952 | 249.317 | 234.197 | 249.126597 | 94 | 0 | 0.19607 | -0.369494 | 0.369494 | 0.19607 | 1 | 1.736842 | 2.631579 | 15.327772 | 9.972776 | 2.3313 | -2.260053 | 2.386583 | -2.356328 | 5.982054 | 0.767991 | 2.7515 | 1.979722 | 675.199193 | 12.819626 | 10.582143 | 10.582143 | 9.343337 | 6.592653 | 6.592653 | 5.08899 | 5.08899 | 4.030863 | 4.030863 | 3.147003 | 3.147003 | -2.29 | 50,264.400896 | 10.61587 | 3.851201 | 1.477208 | 111.93165 | 10.633577 | 0 | 5.959555 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 42.464569 | 29.177543 | 5.687386 | 12.586597 | 0 | 11.646941 | 0 | 0 | 10.726072 | 12.462662 | 11.444666 | 65.221291 | 0 | 0 | 10.633577 | 5.687386 | 0 | 0 | 12.504311 | 6.420822 | 0 | 22.732195 | 53.523341 | 0 | 0 | 0 | 41.62 | 0 | 0 | 0 | 6.041841 | 5.959555 | 12.965578 | 22.377741 | 0 | 0 | 58.423251 | 5.733667 | 0 | 0 | 6.622159 | 0 | 11.352264 | 0.633475 | 17.346658 | 0.964907 | 0.747203 | 0 | 0.1875 | 19 | 2 | 3 | 0 | 2 | 2 | 2 | 0 | 2 | 3 | 1 | 3 | 0 | 0 | 0 | 0 | 4 | 2.4668 | 77.3994 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N |
3,240 | 5.213597 | 5.213597 | 0.436852 | 0.436852 | 0.80053 | 234.259 | 220.147 | 234.111676 | 90 | 0 | 0.256829 | -0.480856 | 0.480856 | 0.256829 | 1 | 1.764706 | 2.411765 | 16.479509 | 10.431207 | 2.115128 | -2.063125 | 2.180001 | -2.066593 | 5.277128 | 0.375278 | 2.693202 | 2.546127 | 536.262855 | 12.413849 | 10.260052 | 10.260052 | 8.13456 | 5.144693 | 5.144693 | 3.591572 | 3.591572 | 2.225479 | 2.225479 | 1.488225 | 1.488225 | -2.11 | 9,019.533109 | 11.377619 | 4.404702 | 2.197931 | 99.221886 | 9.473726 | 0 | 0 | 11.759977 | 5.948339 | 0 | 0 | 4.983979 | 14.764463 | 0 | 0 | 13.847474 | 17.826662 | 19.913523 | 9.473726 | 0 | 0 | 19.748442 | 0 | 13.847474 | 14.219595 | 23.52059 | 0 | 17.708316 | 9.473726 | 0 | 11.759977 | 0 | 33.968037 | 0 | 13.847474 | 11.387856 | 12.132734 | 0 | 5.948339 | 0 | 62.06 | 0 | 0 | 0 | 0 | 17.708316 | 11.387856 | 0 | 24.967765 | 19.913841 | 15.066639 | 9.473726 | 11.864518 | 0 | 8.534722 | 4.279343 | 1.646277 | 1.532092 | 3.573912 | 0 | 3.752562 | 3.149907 | 0.363636 | 17 | 0 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 6 | 0 | 6 | 3 | 0 | 0 | 0 | 2 | 1.29634 | 61.732 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC(=NC(=N1)N2C(=CC(=N2)C)OC)OC |
3,241 | 10.515914 | 10.515914 | 0.01046 | -0.01046 | 0.665708 | 306.515 | 276.275 | 306.201737 | 118 | 0 | 0.059619 | -0.392551 | 0.392551 | 0.059619 | 0.904762 | 1.714286 | 2.571429 | 32.171665 | 9.450982 | 2.625998 | -2.59533 | 2.695141 | -2.536987 | 8.072735 | -0.116492 | 3.121486 | 1.473731 | 464.482707 | 14.405413 | 13.553768 | 14.370265 | 10.02164 | 9.357397 | 10.300206 | 9.447387 | 10.930551 | 8.860696 | 10.261779 | 7.492484 | 8.856886 | 0.31 | 147,131.258847 | 13.72205 | 4.230468 | 1.698799 | 133.196397 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 0 | 13.847474 | 85.868178 | 10.499876 | 6.103966 | 5.106527 | 11.761885 | 0 | 0 | 34.501605 | 81.81789 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 21.71037 | 0 | 34.501605 | 65.214047 | 0 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 11.518957 | 5.41499 | 40.592322 | 44.945751 | 0 | 0 | 25.609359 | 0 | 0 | 2.282083 | 0 | 12.580046 | 0.901143 | 3.753252 | 0 | 11.075487 | 5.074655 | 0 | 1 | 21 | 1 | 1 | 4 | 1 | 5 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 1 | 5 | 5 | 4.4839 | 88.2838 | 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 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C |
3,242 | 13.699307 | 13.699307 | 0.109328 | -2.229254 | 0.091667 | 655.834 | 598.378 | 655.415628 | 264 | 0 | 0.250236 | -0.394246 | 0.394246 | 0.250236 | 0.956522 | 1.521739 | 1.956522 | 16.641514 | 9.792264 | 2.590335 | -2.545305 | 2.358982 | -2.792496 | 6.073962 | -0.314157 | 2.98238 | 3.404024 | 1,103.854212 | 35.731322 | 29.301309 | 29.301309 | 21.240544 | 16.133924 | 16.133924 | 13.390893 | 13.390893 | 9.219936 | 9.219936 | 5.64812 | 5.64812 | -2.94 | 1,971,493,677.793016 | 41.083223 | 17.279584 | 9.551179 | 272.677053 | 40.59473 | 18.369842 | 11.825086 | 23.50865 | 5.90718 | 0 | 29.289475 | 0 | 0 | 0 | 54.384066 | 44.945751 | 13.971409 | 30.333455 | 43.717141 | 35.698124 | 0 | 26.167064 | 17.753718 | 136.139044 | 13.654554 | 0 | 0 | 0 | 21.267154 | 0 | 0 | 0 | 112.10485 | 33.504086 | 17.753718 | 88.499837 | 0 | 0 | 0 | 0 | 203.47 | 83.668779 | 38.980278 | 0 | 24.163813 | 19.127804 | 6.923737 | 25.795056 | 13.847474 | 34.618686 | 21.267154 | 4.736863 | 5.923331 | 0 | 78.714008 | 32.99011 | -1.599181 | -6.236757 | -5.726632 | 0.973471 | 15.779248 | 1.515736 | 0.8125 | 46 | 6 | 14 | 0 | 1 | 1 | 0 | 0 | 0 | 10 | 6 | 14 | 17 | 0 | 1 | 1 | 1 | 0.0304 | 171.0454 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 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 | CCC(C)C(C(=O)NC(C(=O)C)C(=O)NC(CC(C)C)C1(C(NC(C(O1)C)C=O)(C)CO)O)NC(=O)C(C(C)CC)N(C)C(=O)C |
3,243 | 12.603342 | 12.603342 | 0.022631 | 0.022631 | 0.617872 | 380.532 | 348.276 | 380.246378 | 150 | 0 | 0.166442 | -0.372473 | 0.372473 | 0.166442 | 0.892857 | 1.428571 | 2 | 16.486125 | 9.983755 | 2.23942 | -2.36863 | 2.197182 | -2.487697 | 5.972244 | 0.017032 | 2.751486 | 1.4769 | 711.899712 | 19.769374 | 17.088874 | 17.088874 | 13.669035 | 10.375539 | 10.375539 | 7.587207 | 7.587207 | 5.466092 | 5.466092 | 3.869309 | 3.869309 | -2.01 | 2,736,341.56914 | 20.717292 | 10.51134 | 5.742451 | 168.656706 | 9.636773 | 0 | 5.783245 | 0 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 67.587408 | 12.487189 | 57.356778 | 6.103966 | 9.5314 | 5.783245 | 0 | 9.799819 | 5.917906 | 19.951441 | 45.87542 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 61.458485 | 4.736863 | 5.917906 | 35.872881 | 60.663671 | 0 | 0 | 0 | 32.78 | 0 | 4.794537 | 0 | 17.805117 | 0 | 51.438872 | 5.563451 | 0 | 43.32194 | 40.989025 | 4.736863 | 6.002695 | 0 | 17.499888 | 0 | 2.060105 | 0.261999 | 20.118574 | 0.121604 | 10.601802 | 0 | 0.458333 | 28 | 0 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 0 | 4 | 9 | 0 | 1 | 1 | 3 | 3.9008 | 113.6255 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=CC=C3 |
3,244 | 9.71177 | 9.71177 | 0.265625 | 0.265625 | 0.741473 | 231.339 | 210.171 | 231.162314 | 92 | 0 | 0.115391 | -0.507956 | 0.507956 | 0.115391 | 1.411765 | 2.235294 | 3.058824 | 16.254696 | 9.661968 | 2.385464 | -2.377485 | 2.445591 | -2.319244 | 5.418968 | 0.288623 | 2.387341 | 2.074311 | 442.548002 | 12.043606 | 10.739362 | 10.739362 | 8.066299 | 6.576715 | 6.576715 | 6.188627 | 6.188627 | 4.606651 | 4.606651 | 3.770072 | 3.770072 | -1.02 | 8,916.718727 | 11.092285 | 3.739648 | 1.845557 | 103.258287 | 10.006437 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.990104 | 67.447427 | 6.544756 | 0 | 5.106527 | 0 | 0 | 4.89991 | 5.917906 | 31.601193 | 20.137185 | 29.326004 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 30.143622 | 11.835812 | 5.917906 | 30.892283 | 18.199101 | 0 | 0 | 0 | 23.47 | 0 | 5.106527 | 0 | 5.41499 | 5.749512 | 5.917906 | 43.478881 | 0 | 12.132734 | 24.937686 | 0 | 0 | 0 | 2.459974 | 9.71177 | 3.113681 | 1.199601 | 5.958838 | 3.652569 | 4.758528 | 2.228372 | 0.6 | 17 | 1 | 2 | 1 | 1 | 2 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 0 | 1 | 1 | 3 | 2.5478 | 69.3838 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCN(CC(C1)CC3=C2C=C(C=C3)O)C |
3,245 | 12.234731 | 12.234731 | 0.100441 | -0.100441 | 0.727774 | 268.356 | 248.196 | 268.14633 | 104 | 0 | 0.138879 | -0.507956 | 0.507956 | 0.138879 | 1.3 | 2.15 | 3 | 16.254714 | 9.596866 | 2.515159 | -2.432618 | 2.573966 | -2.368048 | 5.876417 | -0.126477 | 2.741257 | 1.774238 | 628.305435 | 13.905413 | 11.855097 | 11.855097 | 9.593172 | 7.644546 | 7.644546 | 6.81453 | 6.81453 | 5.8829 | 5.8829 | 4.732013 | 4.732013 | -1.57 | 62,569.188964 | 12.192023 | 3.969159 | 1.478892 | 119.059368 | 5.106527 | 11.532757 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 24.639229 | 54.86083 | 17.753718 | 0 | 9.901065 | 5.783245 | 0 | 0 | 11.332897 | 44.945751 | 0 | 40.975129 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 10.889772 | 11.215359 | 11.332897 | 49.651833 | 29.848226 | 0 | 0 | 0 | 37.3 | 0 | 9.901065 | 0 | 5.41499 | 23.368569 | 32.104108 | 16.700008 | 6.066367 | 6.066367 | 19.066124 | 0 | 0 | 0 | 12.234731 | 9.644897 | 4.034898 | 1.758957 | 5.78508 | 7.114455 | 2.176983 | 0 | 0.5 | 20 | 1 | 2 | 3 | 0 | 3 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 2 | 0 | 2 | 4 | 3.7375 | 77.7068 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O |
3,246 | 10.728191 | 10.728191 | 0.011155 | -0.520608 | 0.422571 | 194.186 | 184.106 | 194.057909 | 74 | 0 | 0.329987 | -0.507939 | 0.507939 | 0.329987 | 1.428571 | 2.142857 | 2.785714 | 16.522538 | 10.15276 | 1.990318 | -1.985337 | 2.224965 | -1.92681 | 5.870601 | -0.134275 | 2.185997 | 2.904853 | 368.38479 | 10.552042 | 7.597675 | 7.597675 | 6.630229 | 3.912428 | 3.912428 | 2.599612 | 2.599612 | 1.611273 | 1.611273 | 0.901271 | 0.901271 | -1.97 | 1,324.713906 | 10.113126 | 4.318275 | 2.515851 | 81.065103 | 14.949918 | 11.499024 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 24.275121 | 11.639472 | 7.109798 | 19.744455 | 12.045325 | 0 | 0 | 0 | 0 | 7.109798 | 29.838573 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 23.292158 | 9.5314 | 0 | 5.563451 | 24.275121 | 0 | 6.07602 | 0 | 66.76 | 5.969305 | 9.901065 | 0 | 11.499024 | 5.563451 | 6.07602 | 31.384919 | 0 | 0 | 4.736863 | 5.106527 | 4.372169 | 0 | 10.728191 | 18.404831 | 0.356852 | -0.5111 | 4.033606 | 2.523194 | 0 | 1.258925 | 0.1 | 14 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 4 | 2 | 0 | 0 | 0 | 1 | 1.284 | 50.8216 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC(=O)C=CC1=C(C=CC(=C1)O)O |
3,247 | 10.035982 | 10.035982 | 0.181944 | -0.181944 | 0.473279 | 396.659 | 352.307 | 396.339216 | 162 | 0 | 0.058338 | -0.392773 | 0.392773 | 0.058338 | 1.034483 | 1.793103 | 2.517241 | 16.265892 | 9.608171 | 2.497378 | -2.436832 | 2.591821 | -2.351673 | 5.359091 | 0.111726 | 3.03569 | 1.748615 | 678.427391 | 21.181434 | 19.584677 | 19.584677 | 13.71907 | 12.161736 | 12.161736 | 10.876615 | 10.876615 | 8.630006 | 8.630006 | 6.245281 | 6.245281 | -1.08 | 2,806,428.60353 | 22.601765 | 9.37606 | 4.983265 | 179.611016 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 76.647911 | 91.944198 | 0 | 6.103966 | 5.106527 | 0 | 0 | 0 | 35.004521 | 92.089225 | 0 | 47.60233 | 0 | 0 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 35.004521 | 85.985259 | 47.60233 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 6.103966 | 17.250803 | 37.016183 | 43.250317 | 5.573105 | 0 | 65.501702 | 0 | 0 | 0 | 0 | 10.035982 | 4.606198 | 3.575805 | 0 | 18.777482 | 16.254533 | 0 | 0.714286 | 29 | 1 | 1 | 3 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 1 | 5 | 3 | 0 | 3 | 3 | 7.641 | 125.6418 | 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 | 6 | 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 | CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C |
3,248 | 12.525868 | 12.525868 | 0.012601 | -0.217598 | 0.801651 | 325.412 | 302.228 | 325.179027 | 126 | 0 | 0.228031 | -0.394254 | 0.394254 | 0.228031 | 1.5 | 2.333333 | 3.125 | 16.252748 | 9.795197 | 2.351984 | -2.392083 | 2.401965 | -2.479059 | 5.989223 | -0.124738 | 2.997718 | 1.745962 | 823.126274 | 16.844571 | 14.042798 | 14.042798 | 11.579719 | 8.507042 | 8.507042 | 7.022256 | 7.022256 | 5.267512 | 5.267512 | 4.0101 | 4.0101 | -2.11 | 474,343.908586 | 15.419591 | 5.756504 | 2.355658 | 140.900778 | 15.407295 | 0 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 18.208754 | 43.158605 | 35.728207 | 12.524788 | 9.901065 | 22.383209 | 0 | 15.200677 | 5.917906 | 25.42824 | 20.19931 | 41.598868 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 53.180587 | 11.215359 | 5.917906 | 18.05064 | 30.471965 | 0 | 16.476029 | 0 | 68.36 | 0 | 4.794537 | 0 | 24.473809 | 12.586597 | 11.937522 | 22.086232 | 0 | 6.923737 | 52.720314 | 5.106527 | 0 | 0 | 18.160958 | 13.342381 | 4.994623 | -0.201492 | 6.423313 | 5.218301 | 2.473419 | 2.088495 | 0.421053 | 24 | 3 | 5 | 1 | 1 | 2 | 1 | 1 | 2 | 3 | 3 | 5 | 3 | 0 | 0 | 0 | 4 | 1.5346 | 94.5782 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C |
3,249 | 14.172704 | 14.172704 | 0.144164 | -2.042078 | 0.43401 | 581.673 | 546.393 | 581.263819 | 222 | 0 | 0.280216 | -0.360871 | 0.360871 | 0.280216 | 1.162791 | 1.976744 | 2.790698 | 16.692431 | 9.794895 | 2.695208 | -2.483708 | 2.460883 | -2.711438 | 6.004922 | -0.314666 | 3.699516 | 1.111581 | 1,701.84892 | 29.672633 | 24.247392 | 24.247392 | 20.676308 | 15.118173 | 15.118173 | 12.783565 | 12.783565 | 10.131707 | 10.131707 | 8.122608 | 8.122608 | -3.99 | 10,186,305,265.478508 | 26.623627 | 9.253323 | 3.791912 | 248.816172 | 20.307204 | 12.083682 | 0 | 17.539345 | 11.818226 | 0 | 28.920294 | 0 | 0 | 0 | 48.54059 | 61.5637 | 42.651944 | 5.917906 | 24.227002 | 34.197569 | 0 | 25.000496 | 5.917906 | 62.368578 | 20.137185 | 77.494155 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 92.410513 | 31.962118 | 5.917906 | 36.455735 | 60.8038 | 0 | 16.476029 | 0 | 118.21 | 35.544799 | 19.490139 | 0 | 24.277022 | 25.931156 | 28.63753 | 22.773323 | 4.89991 | 49.521895 | 33.530255 | 4.736863 | 6.228188 | 0 | 50.214053 | 16.106133 | 3.58252 | -3.766448 | 14.117412 | 6.380518 | 2.451 | 2.019957 | 0.424242 | 43 | 3 | 10 | 1 | 4 | 5 | 2 | 1 | 3 | 6 | 3 | 10 | 4 | 0 | 3 | 3 | 8 | 1.9908 | 157.9852 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C |
3,250 | 12.589838 | 12.589838 | 0 | -5.063345 | 0.327483 | 461.387 | 449.291 | 461.029365 | 156 | 0 | 1 | -0.744018 | 1 | 0.744018 | 0.90625 | 1.625 | 2.3125 | null | null | null | null | null | null | null | null | 2.726371 | 0.000003 | 1,375.312251 | 22.336134 | 16.45906 | 19.275557 | 14.663722 | 8.686611 | 10.094859 | 6.529848 | 7.877923 | 4.636142 | 5.512581 | 3.189001 | 3.878597 | -2.77 | 7,872,362.196812 | 23.883975 | 8.998531 | 4.403008 | 203.399405 | 4.55275 | 21.541497 | 0 | 11.56649 | 0 | 29.557286 | 20.00358 | 8.417797 | 0 | 15.429341 | 30.341488 | 29.838573 | 22.766375 | 10.592523 | 62.531413 | 49.77653 | 0 | 0 | 10.202815 | 0 | 5.226526 | 76.870416 | 0 | 0 | 34.783812 | 5.687386 | 0 | 0 | 46.374913 | 14.912664 | 0 | 27.048343 | 64.819425 | 0 | 10.981157 | 0 | 159.76 | 26.589753 | 32.974127 | 0 | 63.021471 | 17.202923 | 12.132734 | 12.142387 | 30.341488 | 0 | 10.202815 | 0 | 34.834779 | 0 | 24.241224 | 25.822277 | 0.185316 | -1.312624 | 10.192215 | 3.683491 | 0 | -5.063345 | 0 | 32 | 2 | 10 | 2 | 0 | 2 | 2 | 0 | 2 | 10 | 2 | 12 | 3 | 0 | 0 | 0 | 4 | -1.201 | 108.9537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C=CC(=NN=C3C4=C(C=C(C=C4)N(O)O)C(=CC3=O)S(=O)(=O)[O-])C2=O.[Na+] |
3,251 | 12.598102 | 12.598102 | 0.025266 | -4.813345 | 0.484838 | 439.405 | 426.301 | 439.047421 | 156 | 0 | 0.294781 | -0.287387 | 0.294781 | 0.287387 | 0.870968 | 1.612903 | 2.322581 | 32.239805 | 9.935676 | 2.31005 | -2.181908 | 2.318423 | -2.233849 | 7.950857 | -0.108389 | 2.726371 | 1.831353 | 1,368.892337 | 22.336134 | 15.498026 | 16.314522 | 14.663722 | 8.702518 | 10.142582 | 6.55079 | 7.940749 | 4.644711 | 5.538288 | 3.195582 | 3.898338 | -3.77 | 7,872,362.196812 | 20.500664 | 7.485088 | 3.732753 | 174.986005 | 0 | 16.328507 | 0 | 11.56649 | 10.118127 | 0 | 24.55633 | 0 | 8.417797 | 15.429341 | 30.341488 | 29.838573 | 22.766375 | 5.687386 | 32.974127 | 49.77653 | 0 | 0 | 10.202815 | 0 | 5.226526 | 76.870416 | 0 | 0 | 5.226526 | 5.687386 | 0 | 0 | 46.374913 | 14.912664 | 0 | 27.048343 | 64.819425 | 0 | 10.981157 | 0 | 156.93 | 26.589753 | 32.974127 | 0 | 33.464185 | 17.202923 | 6.066367 | 18.208754 | 30.341488 | 0 | 10.202815 | 0 | 32.921493 | 0 | 24.388378 | 25.909969 | 0.370926 | -1.262624 | 10.304281 | 3.764256 | 0 | -4.813345 | 0 | 31 | 3 | 10 | 2 | 0 | 2 | 2 | 0 | 2 | 9 | 3 | 11 | 3 | 0 | 0 | 0 | 4 | 2.1376 | 110.8051 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C=CC(=NN=C3C4=C(C=C(C=C4)N(O)O)C(=CC3=O)S(=O)(=O)O)C2=O |
3,252 | 13.173258 | 13.173258 | 0.017002 | -1.292837 | 0.112348 | 708.842 | 652.394 | 708.372092 | 282 | 0 | 0.330661 | -0.45798 | 0.45798 | 0.330661 | 0.96 | 1.74 | 2.44 | 16.691975 | 9.414262 | 2.713009 | -2.649381 | 2.700753 | -2.686123 | 5.850127 | -0.283098 | 3.623658 | 0.956706 | 1,297.72041 | 35.639253 | 29.230525 | 29.230525 | 23.769773 | 18.74727 | 18.74727 | 16.788857 | 16.788857 | 14.51517 | 14.51517 | 11.678686 | 11.678686 | -1.52 | 133,075,421,959.41109 | 36.822209 | 13.715498 | 5.915929 | 292.802919 | 59.118016 | 25.100975 | 6.290027 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 6.923737 | 81.617133 | 36.671381 | 66.95757 | 63.912554 | 12.255466 | 0 | 0 | 34.501605 | 144.696405 | 26.427528 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 129.542051 | 33.273389 | 34.501605 | 84.476512 | 11.649125 | 0 | 0 | 0 | 201.67 | 64.945908 | 40.228239 | 0 | 81.434889 | 44.945751 | 18.280087 | 0 | 6.07602 | 6.923737 | 6.923737 | 23.684315 | 29.25651 | 0 | 25.063796 | 65.666235 | -2.78431 | -0.965054 | 0 | 2.013049 | 4.083107 | 0 | 0.891892 | 50 | 6 | 13 | 4 | 3 | 7 | 0 | 0 | 0 | 13 | 6 | 13 | 9 | 4 | 2 | 6 | 7 | 0.9227 | 174.0868 | 0 | 6 | 4 | 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 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)COCC7C(C(CC(O7)CO)O)O |
3,253 | 14.073225 | 14.073225 | 0.093555 | -1.994406 | 0.237873 | 733.937 | 666.401 | 733.461241 | 298 | 0 | 0.311188 | -0.458937 | 0.458937 | 0.311188 | 0.882353 | 1.490196 | 2.039216 | 16.713665 | 9.736716 | 2.531649 | -2.487194 | 2.404144 | -2.608783 | 5.832879 | -0.317593 | 3.051689 | 2.183066 | 1,167.298166 | 38.963373 | 32.937949 | 32.937949 | 23.425519 | 18.494117 | 18.494117 | 16.471854 | 16.471854 | 11.821553 | 11.821553 | 8.410334 | 8.410334 | -1.3 | 26,903,252,120.26668 | 44.099455 | 17.014479 | 9.506327 | 303.594992 | 58.853724 | 29.696195 | 12.580053 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 27.694949 | 74.900232 | 37.326178 | 47.63984 | 63.542889 | 11.75255 | 0 | 4.89991 | 23.671624 | 179.177436 | 21.205142 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 147.647016 | 38.010252 | 23.671624 | 94.920658 | 0 | 0 | 0 | 0 | 193.91 | 107.535145 | 35.121711 | 0 | 31.408272 | 6.420822 | 0 | 27.881009 | 41.542423 | 25.918991 | 0 | 28.421178 | 37.053621 | 0 | 29.759212 | 57.61019 | -4.839054 | -4.976777 | -0.323755 | -9.707664 | 16.33118 | 5.176381 | 0.945946 | 51 | 5 | 14 | 0 | 3 | 3 | 0 | 0 | 0 | 14 | 5 | 14 | 7 | 0 | 3 | 3 | 3 | 1.7856 | 186.258 | 0 | 5 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O |
3,254 | 14.294593 | 14.294593 | 0.043069 | -2.043392 | 0.16346 | 862.064 | 786.464 | 861.508585 | 348 | 0 | 0.311188 | -0.465958 | 0.465958 | 0.311188 | 0.85 | 1.466667 | 2.033333 | 16.723617 | 9.736697 | 2.538208 | -2.490675 | 2.408971 | -2.613711 | 5.833586 | -0.31858 | 3.171975 | 2.215057 | 1,441.07561 | 45.653607 | 38.245049 | 38.245049 | 27.751217 | 21.491006 | 21.491006 | 18.240758 | 18.240758 | 12.902057 | 12.902057 | 9.169375 | 9.169375 | -2.32 | 1,725,288,024,656.1074 | 52.026823 | 21.370037 | 12.228224 | 355.540545 | 63.220923 | 23.592229 | 18.68402 | 0 | 0 | 17.907916 | 19.178149 | 0 | 0 | 0 | 27.694949 | 81.823969 | 31.284337 | 73.130206 | 77.499162 | 23.691161 | 0 | 4.89991 | 23.671624 | 198.942817 | 27.812023 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 161.085981 | 57.073052 | 23.671624 | 114.686039 | 0 | 0 | 0 | 0 | 226.28 | 131.619563 | 39.604258 | 0 | 38.71099 | 6.420822 | 0 | 27.881009 | 48.46616 | 25.918991 | 0 | 37.894904 | 48.770264 | 0 | 55.631583 | 46.800256 | -5.055685 | -6.64454 | -0.442696 | -11.127013 | 17.890227 | 5.094269 | 0.906977 | 60 | 4 | 17 | 0 | 3 | 3 | 0 | 0 | 0 | 17 | 4 | 17 | 12 | 0 | 3 | 3 | 3 | 2.6798 | 215.9982 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 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 | 3 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O |
3,255 | 13.902632 | 13.902632 | 0.007822 | -1.672668 | 0.285419 | 703.911 | 638.391 | 703.450677 | 286 | 0 | 0.311176 | -0.459048 | 0.459048 | 0.311176 | 0.877551 | 1.469388 | 2.020408 | 16.71291 | 9.771577 | 2.497776 | -2.466926 | 2.382934 | -2.583774 | 5.826329 | -0.30742 | 3.004207 | 2.096459 | 1,101.893259 | 37.222886 | 31.750248 | 31.750248 | 22.560441 | 17.948191 | 17.948191 | 15.993326 | 15.993326 | 11.178813 | 11.178813 | 7.889459 | 7.889459 | -1.26 | 11,081,959,535.806955 | 42.15492 | 16.604945 | 9.996973 | 292.435816 | 53.747197 | 24.095144 | 12.580053 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 20.771212 | 81.321054 | 37.829094 | 47.136924 | 58.436362 | 11.75255 | 0 | 4.89991 | 17.753718 | 178.991376 | 21.205142 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 136.436522 | 38.010252 | 17.753718 | 100.838565 | 0 | 0 | 0 | 0 | 173.68 | 89.730028 | 30.015184 | 0 | 43.612339 | 12.841643 | 0 | 7.109798 | 55.389898 | 25.918991 | 0 | 28.421178 | 36.854973 | 0 | 29.475785 | 45.888034 | -4.181675 | -2.974377 | -0.283749 | -6.993903 | 15.404745 | 5.226834 | 0.944444 | 49 | 4 | 13 | 0 | 3 | 3 | 0 | 0 | 0 | 13 | 4 | 13 | 7 | 0 | 3 | 3 | 3 | 2.5688 | 180.3212 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | CCC1C(CC(C(=O)C(CC(C(CC(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)(C)O |
3,256 | 14.210082 | 14.210082 | 0.076025 | -2.013456 | 0.248591 | 790.001 | 718.433 | 789.487456 | 320 | 0 | 0.311188 | -0.458937 | 0.458937 | 0.311188 | 0.890909 | 1.509091 | 2.054545 | 16.723273 | 9.736697 | 2.537321 | -2.490614 | 2.408175 | -2.613594 | 5.833052 | -0.318564 | 3.114555 | 2.240019 | 1,294.107492 | 41.954936 | 35.514339 | 35.514339 | 25.35737 | 19.940529 | 19.940529 | 17.28929 | 17.28929 | 12.352159 | 12.352159 | 8.756502 | 8.756502 | -1.79 | 173,986,302,056.9628 | 47.584461 | 18.857413 | 10.642569 | 327.170652 | 58.48406 | 23.592229 | 18.68402 | 0 | 0 | 11.938611 | 14.383612 | 0 | 0 | 0 | 34.618686 | 74.900232 | 37.705159 | 53.68168 | 67.967762 | 17.721856 | 0 | 4.89991 | 23.671624 | 192.521995 | 21.205142 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 148.509794 | 47.541652 | 23.671624 | 108.265217 | 0 | 0 | 0 | 0 | 199.98 | 113.50445 | 34.809721 | 0 | 37.829094 | 6.420822 | 0 | 27.881009 | 48.46616 | 25.918991 | 0 | 33.158041 | 43.612667 | 0 | 42.874669 | 46.564598 | -4.921734 | -5.587489 | -0.318662 | -9.679504 | 17.997737 | 5.20772 | 0.925 | 55 | 4 | 15 | 0 | 3 | 3 | 0 | 0 | 0 | 15 | 4 | 15 | 9 | 0 | 3 | 3 | 3 | 2.7465 | 200.4222 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O |
3,257 | 12.862814 | 12.862814 | 0.102686 | -1.224524 | 0.212356 | 835.895 | 827.831 | 835.655065 | 146 | 0 | 0.339675 | -0.505581 | 0.505581 | 0.339675 | 0.793103 | 1.310345 | 1.862069 | 126.915758 | 9.774374 | 2.547046 | -2.37485 | 2.598192 | -2.336527 | 14.116182 | 0.02223 | 3.002047 | 1.988416 | 1,190.849461 | 20.662408 | 14.095132 | 22.725125 | 13.768599 | 8.205814 | 12.520811 | 6.513679 | 10.995558 | 5.033107 | 8.679307 | 3.769471 | 7.346105 | -0.55 | 4,757,764.199409 | 20.358115 | 6.98076 | 2.680006 | 219.288246 | 19.686781 | 11.499024 | 17.100074 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 18.199101 | 108.562584 | 5.563451 | 30.971084 | 24.481318 | 96.332788 | 0 | 0 | 0 | 5.601051 | 0 | 72.932737 | 0 | 22.998047 | 4.736863 | 0 | 22.998047 | 90.363483 | 16.18236 | 10.337914 | 14.280729 | 27.048343 | 36.398202 | 0 | 0 | 0 | 75.99 | 11.570356 | 15.007592 | 0 | 11.499024 | 48.033559 | 0 | 0 | 24.265468 | 57.314475 | 45.181741 | 9.473726 | 14.61834 | 8.16503 | 12.862814 | 21.003144 | 1.268292 | 0.616176 | 10.862871 | 0 | 0 | 0 | 0.05 | 29 | 2 | 5 | 0 | 2 | 2 | 3 | 0 | 3 | 5 | 2 | 9 | 0 | 0 | 0 | 0 | 5 | 6.0842 | 138.8951 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 6 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 4 | 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=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I |
3,258 | 10.080199 | 10.080199 | 0.375706 | -1.169147 | 0.536249 | 291.267 | 278.163 | 291.096754 | 110 | 0 | 0.167448 | -0.393567 | 0.393567 | 0.167448 | 1.095238 | 1.952381 | 2.714286 | 16.562536 | 10.128514 | 2.434816 | -2.158483 | 2.310498 | -2.326304 | 5.846582 | -0.051067 | 3.170759 | 1.837369 | 799.248597 | 14.560113 | 10.811866 | 10.811866 | 10.202709 | 6.471038 | 6.471038 | 4.955598 | 4.955598 | 3.743806 | 3.743806 | 2.642761 | 2.642761 | -2.07 | 142,072.187815 | 12.654178 | 4.464024 | 1.687234 | 117.62443 | 20.056445 | 24.639219 | 23.038956 | 0 | 0 | 0 | 8.967794 | 14.951936 | 0 | 0 | 0 | 0 | 12.393687 | 12.934202 | 20.056445 | 16.811055 | 0 | 23.91973 | 0 | 24.5398 | 6.606882 | 25.048327 | 0 | 0 | 0 | 0 | 0 | 0 | 64.158093 | 4.736863 | 0 | 6.227901 | 25.048327 | 0 | 16.811055 | 0 | 117.93 | 24.5398 | 10.213055 | 0 | 6.606882 | 16.811055 | 0 | 10.89442 | 23.121702 | 0 | 14.951936 | 9.84339 | 8.755299 | 0 | 12.746821 | 29.058466 | 1.703029 | 0 | 0 | 2.445425 | -0.375706 | 0 | 0.416667 | 21 | 3 | 9 | 0 | 1 | 1 | 0 | 3 | 3 | 9 | 3 | 9 | 2 | 0 | 1 | 1 | 4 | -1.3095 | 69.2874 | 0 | 3 | 3 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 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 | C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)CO)O)O |
3,259 | 6.188227 | 6.188227 | 0.496554 | 0.496554 | 0.691129 | 294.745 | 283.657 | 294.067224 | 102 | 0 | 0.158662 | -0.283341 | 0.283341 | 0.158662 | 1.047619 | 1.904762 | 2.761905 | 35.495691 | 10.004296 | 2.191515 | -2.111186 | 2.26262 | -2.063101 | 6.311175 | 0.87032 | 2.916571 | 1.996147 | 836.493131 | 14.23384 | 11.070078 | 11.826007 | 10.3265 | 6.618306 | 6.99627 | 4.809501 | 5.245937 | 3.517431 | 3.752529 | 2.553727 | 2.72583 | -2.46 | 141,955.334216 | 12.293556 | 4.823666 | 2.042422 | 126.295115 | 0 | 12.872076 | 5.824404 | 0 | 0 | 0 | 9.559504 | 0 | 0 | 10.197364 | 41.932775 | 18.199101 | 16.149536 | 11.399071 | 0 | 17.312625 | 0 | 14.764463 | 4.992405 | 6.544756 | 0 | 76.832197 | 0 | 5.687386 | 0 | 0 | 0 | 11.60094 | 20.476148 | 6.544756 | 0 | 16.951307 | 59.850661 | 5.022633 | 5.687386 | 0 | 43.07 | 0 | 0 | 0 | 0 | 11.56739 | 28.350379 | 0 | 6.32732 | 40.965302 | 22.330098 | 16.593345 | 1.963395 | 6.188227 | 4.724136 | 8.803149 | 3.990817 | 0.823614 | 15.907405 | 1.713814 | 0.496554 | 0 | 0.0625 | 21 | 0 | 4 | 0 | 1 | 1 | 2 | 1 | 3 | 4 | 0 | 5 | 1 | 0 | 0 | 0 | 4 | 3.2717 | 82.154 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4 |
3,260 | 12.355329 | 12.355329 | 0.114905 | -0.303137 | 0.584236 | 376.496 | 348.272 | 376.203845 | 146 | 0 | 0.343022 | -0.42293 | 0.42293 | 0.343022 | 1.071429 | 1.892857 | 2.714286 | 16.535907 | 9.552093 | 2.538414 | -2.496825 | 2.604358 | -2.434397 | 5.905078 | -0.022574 | 3.028334 | 1.371829 | 889.920899 | 19.302754 | 16.434554 | 16.434554 | 13.559499 | 10.642081 | 10.642081 | 9.169323 | 9.169323 | 7.868026 | 7.868026 | 6.334851 | 6.334851 | -2.13 | 4,301,990.802033 | 17.934016 | 6.734776 | 2.792043 | 166.284552 | 9.84339 | 5.749512 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 31.189205 | 97.08601 | 0 | 11.667418 | 14.637928 | 5.969305 | 0 | 0 | 17.250803 | 57.470539 | 0 | 65.221291 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 17.179799 | 6.420822 | 17.250803 | 66.430643 | 48.530937 | 0 | 0 | 0 | 46.53 | 0 | 9.901065 | 0 | 17.488262 | 29.066681 | 25.683286 | 23.968546 | 12.132734 | 24.265468 | 19.056471 | 4.736863 | 5.630002 | 0 | 12.355329 | 10.534961 | 3.469166 | 2.252505 | 15.364089 | 6.497914 | 2.312701 | 0 | 0.48 | 28 | 1 | 3 | 3 | 0 | 3 | 2 | 0 | 2 | 3 | 1 | 3 | 2 | 2 | 0 | 2 | 5 | 5.1228 | 108.4663 | 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 | 1 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5 |
3,261 | 12.604861 | 12.604861 | 0.051262 | 0.051262 | 0.622717 | 396.571 | 360.283 | 396.266445 | 158 | 0 | 0.305585 | -0.507956 | 0.507956 | 0.305585 | 1.137931 | 1.965517 | 2.793103 | 16.544643 | 9.551636 | 2.557042 | -2.500322 | 2.612353 | -2.447717 | 5.69269 | -0.157498 | 3.338982 | 1.251155 | 765.216986 | 20.009861 | 17.867794 | 17.867794 | 14.042662 | 12.056681 | 12.056681 | 10.588136 | 10.588136 | 9.128319 | 9.128319 | 7.552891 | 7.552891 | -1.51 | 7,571,514.663782 | 19.453302 | 7.63163 | 3.488034 | 174.776222 | 9.84339 | 11.853478 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 38.673391 | 91.877013 | 11.835812 | 0 | 14.637928 | 5.969305 | 0 | 0 | 23.168709 | 95.995469 | 0 | 29.326004 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 17.179799 | 15.952222 | 23.168709 | 94.597584 | 18.199101 | 0 | 0 | 0 | 46.53 | 0 | 9.901065 | 0 | 17.488262 | 29.924052 | 31.601193 | 56.072654 | 0 | 12.132734 | 12.990104 | 4.736863 | 6.136564 | 0 | 12.604861 | 9.858649 | 2.971627 | 3.188302 | 6.001155 | 13.917273 | 2.404903 | 0 | 0.730769 | 29 | 1 | 3 | 4 | 0 | 4 | 1 | 0 | 1 | 3 | 1 | 3 | 4 | 3 | 0 | 3 | 5 | 6.1305 | 113.7958 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O |
3,262 | 11.51307 | 11.51307 | 0.08212 | -0.268947 | 0.582081 | 356.462 | 328.238 | 356.198759 | 140 | 0 | 0.307524 | -0.461972 | 0.461972 | 0.307524 | 1.076923 | 1.884615 | 2.615385 | 16.54497 | 9.551647 | 2.555641 | -2.500005 | 2.611566 | -2.446257 | 5.690758 | -0.154372 | 2.897444 | 1.582827 | 739.657837 | 18.474327 | 15.917086 | 15.917086 | 12.380866 | 9.867149 | 9.867149 | 8.589698 | 8.589698 | 7.180843 | 7.180843 | 6.13403 | 6.13403 | -1.84 | 902,463.869141 | 17.567684 | 6.398481 | 2.834946 | 154.803118 | 9.473726 | 11.853478 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 12.990104 | 79.538285 | 19.262465 | 0 | 19.0628 | 11.938611 | 0 | 0 | 17.250803 | 71.318014 | 0 | 29.326004 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 18.042577 | 20.746759 | 17.250803 | 69.920129 | 18.199101 | 0 | 0 | 0 | 52.6 | 0 | 9.589074 | 0 | 23.457567 | 23.50323 | 32.104108 | 31.395199 | 0 | 6.066367 | 19.056471 | 9.473726 | 10.963513 | 0 | 22.731699 | 0 | 2.903185 | 2.124281 | 6.162099 | 6.721612 | 5.310277 | 0 | 0.636364 | 26 | 0 | 4 | 3 | 0 | 3 | 1 | 0 | 1 | 4 | 0 | 4 | 2 | 2 | 0 | 2 | 4 | 4.3997 | 97.922 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 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)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C |
3,263 | 11.902879 | 11.902879 | 0.0582 | -0.179914 | 0.530091 | 384.516 | 352.26 | 384.23006 | 152 | 0 | 0.310397 | -0.461777 | 0.461777 | 0.310397 | 1.071429 | 1.857143 | 2.607143 | 16.545826 | 9.551626 | 2.556531 | -2.500341 | 2.612023 | -2.447372 | 5.716937 | -0.156744 | 3.031966 | 1.537826 | 769.868695 | 19.888541 | 17.331299 | 17.331299 | 13.456875 | 10.988469 | 10.988469 | 9.057659 | 9.057659 | 7.693782 | 7.693782 | 6.213348 | 6.213348 | -1.84 | 2,824,067.43373 | 19.475292 | 7.530891 | 3.248552 | 167.533002 | 9.473726 | 11.853478 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 26.837579 | 79.538285 | 18.256634 | 0 | 19.0628 | 11.938611 | 0 | 0 | 17.250803 | 84.159657 | 0 | 29.326004 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 18.042577 | 20.746759 | 17.250803 | 82.761772 | 18.199101 | 0 | 0 | 0 | 52.6 | 0 | 9.589074 | 0 | 23.457567 | 36.344873 | 25.683286 | 23.968546 | 0 | 19.913841 | 19.056471 | 9.473726 | 11.283347 | 0 | 23.511317 | 0 | 2.918443 | 2.319994 | 6.229252 | 7.606249 | 6.048064 | 0 | 0.666667 | 28 | 0 | 4 | 3 | 0 | 3 | 1 | 0 | 1 | 4 | 0 | 4 | 4 | 2 | 0 | 2 | 4 | 5.1799 | 107.156 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 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 | CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C |
3,264 | 11.816899 | 11.816899 | 0.047719 | -0.047719 | 0.80897 | 328.452 | 300.228 | 328.203845 | 130 | 0 | 0.305293 | -0.507956 | 0.507956 | 0.305293 | 1.291667 | 2.125 | 2.916667 | 16.544564 | 9.551646 | 2.556164 | -2.500158 | 2.611612 | -2.44723 | 5.687806 | -0.156716 | 2.904923 | 1.597279 | 652.483984 | 16.896977 | 14.75491 | 14.75491 | 11.525024 | 9.539043 | 9.539043 | 8.252532 | 8.252532 | 7.185539 | 7.185539 | 5.956286 | 5.956286 | -1.51 | 421,205.088216 | 15.985367 | 5.785569 | 2.354946 | 143.957342 | 9.84339 | 11.853478 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 19.913841 | 79.538285 | 11.835812 | 0 | 14.637928 | 5.969305 | 0 | 0 | 17.250803 | 70.815098 | 0 | 29.326004 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 17.179799 | 15.952222 | 17.250803 | 69.417213 | 18.199101 | 0 | 0 | 0 | 46.53 | 0 | 9.901065 | 0 | 17.488262 | 29.924052 | 19.262465 | 30.389368 | 0 | 19.056471 | 12.990104 | 4.736863 | 5.825903 | 0 | 11.816899 | 9.769059 | 2.951262 | 2.320141 | 5.947447 | 7.380878 | 4.238411 | 0 | 0.666667 | 24 | 1 | 3 | 3 | 0 | 3 | 1 | 0 | 1 | 3 | 1 | 3 | 2 | 2 | 0 | 2 | 4 | 4.5701 | 92.8948 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C |
3,265 | 12.207038 | 12.207038 | 0.00492 | 0.00492 | 0.739743 | 356.506 | 324.25 | 356.235145 | 142 | 0 | 0.305574 | -0.507956 | 0.507956 | 0.305574 | 1.269231 | 2.115385 | 2.923077 | 16.544628 | 9.551639 | 2.556537 | -2.500267 | 2.611867 | -2.447542 | 5.691885 | -0.157265 | 2.95642 | 1.512982 | 682.030546 | 18.31119 | 16.169123 | 16.169123 | 12.525024 | 10.539043 | 10.539043 | 9.002532 | 9.002532 | 7.631318 | 7.631318 | 6.252992 | 6.252992 | -1.51 | 1,105,420.068465 | 17.881557 | 6.902002 | 2.934772 | 156.687227 | 9.84339 | 11.853478 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 26.334663 | 85.959107 | 11.835812 | 0 | 14.637928 | 5.969305 | 0 | 0 | 17.250803 | 83.656741 | 0 | 29.326004 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 17.179799 | 15.952222 | 17.250803 | 82.258856 | 18.199101 | 0 | 0 | 0 | 46.53 | 0 | 9.901065 | 0 | 17.488262 | 29.924052 | 32.104108 | 30.389368 | 0 | 12.132734 | 19.913841 | 4.736863 | 5.97882 | 0 | 12.207038 | 9.807235 | 2.95571 | 2.372561 | 5.967913 | 9.467549 | 4.493174 | 0 | 0.695652 | 26 | 1 | 3 | 3 | 0 | 3 | 1 | 0 | 1 | 3 | 1 | 3 | 4 | 2 | 0 | 2 | 4 | 5.3503 | 102.1288 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C |
3,266 | 12.497683 | 12.497683 | 0.204801 | -4.503717 | 0.374423 | 520.39 | 488.134 | 519.13443 | 184 | 0 | 0.469367 | -0.410197 | 0.469367 | 0.410197 | 1.181818 | 1.909091 | 2.575758 | 35.496755 | 9.552057 | 2.560278 | -2.502017 | 2.629287 | -2.44062 | 7.458601 | -0.021738 | 3.076199 | 1.481851 | 920.212734 | 23.802754 | 18.790296 | 21.196581 | 15.658164 | 11.614634 | 14.213975 | 9.71559 | 11.663492 | 8.047821 | 8.914991 | 6.576834 | 7.662628 | -0.82 | 21,654,041.567121 | 25.278226 | 10.041947 | 5.239993 | 204.510982 | 19.423596 | 5.749512 | 0 | 0 | 0 | 13.915937 | 4.523747 | 9.359585 | 0 | 23.20188 | 12.990104 | 84.953275 | 24.84952 | 6.103966 | 28.407019 | 37.117817 | 0 | 4.89991 | 17.250803 | 57.470539 | 24.84952 | 29.326004 | 0 | 5.749512 | 4.736863 | 4.794537 | 5.749512 | 31.024577 | 51.733459 | 15.509617 | 17.250803 | 56.072654 | 18.199101 | 0 | 0 | 0 | 96.3 | 20.019904 | 19.146409 | 0 | 5.41499 | 54.773571 | 32.104108 | 16.026813 | 0 | 12.132734 | 12.990104 | 32.46249 | 22.327425 | 11.576884 | 32.734843 | 0 | 2.32134 | 2.437138 | 5.926055 | 4.54502 | 2.912789 | -4.503717 | 0.695652 | 33 | 2 | 7 | 3 | 0 | 3 | 1 | 0 | 1 | 4 | 2 | 10 | 7 | 2 | 0 | 2 | 4 | 5.299 | 127.0131 | 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 | 2 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl |
3,267 | 10.391005 | 10.391005 | 0.116066 | -0.565125 | 0.687428 | 288.387 | 264.195 | 288.172545 | 114 | 0 | 0.115371 | -0.507956 | 0.507956 | 0.115371 | 1.190476 | 2 | 2.809524 | 16.330575 | 9.552089 | 2.571515 | -2.494371 | 2.604109 | -2.443589 | 5.397619 | -0.050512 | 2.701313 | 1.710271 | 569.581908 | 14.775656 | 12.495977 | 12.495977 | 10.003856 | 8.184164 | 8.184164 | 7.591014 | 7.591014 | 6.683315 | 6.683315 | 5.556317 | 5.556317 | -1.06 | 89,570.131984 | 13.592467 | 4.467155 | 1.800651 | 125.175916 | 15.319582 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.990104 | 78.532454 | 0 | 12.207933 | 15.319582 | 0 | 0 | 0 | 17.250803 | 57.153684 | 0 | 29.326004 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 27.527515 | 6.420822 | 17.250803 | 49.651833 | 18.199101 | 0 | 0 | 0 | 60.69 | 12.207933 | 15.319582 | 0 | 5.41499 | 23.50323 | 32.104108 | 11.126903 | 6.066367 | 6.066367 | 12.990104 | 0 | 0 | 0 | 0 | 30.202461 | 2.565348 | 1.875259 | 5.802599 | 3.803231 | 2.16777 | 0 | 0.666667 | 21 | 3 | 3 | 3 | 0 | 3 | 1 | 0 | 1 | 3 | 3 | 3 | 0 | 2 | 0 | 2 | 4 | 2.58 | 80.1204 | 0 | 2 | 2 | 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 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O |
3,268 | 12.490856 | 12.490856 | 0.212687 | -0.406461 | 0.443859 | 476.569 | 444.313 | 476.219889 | 184 | 0 | 0.343022 | -0.458575 | 0.458575 | 0.343022 | 0.942857 | 1.685714 | 2.4 | 16.591085 | 9.551613 | 2.605587 | -2.496951 | 2.617351 | -2.46394 | 5.90526 | -0.170692 | 3.093819 | 1.369608 | 1,141.115931 | 24.741912 | 20.490577 | 20.490577 | 16.757876 | 12.505116 | 12.505116 | 10.489795 | 10.489795 | 8.439835 | 8.439835 | 7.018353 | 7.018353 | -3.15 | 85,933,768.362129 | 23.585303 | 9.136725 | 4.347695 | 205.500222 | 14.210589 | 17.957445 | 0 | 0 | 0 | 17.907916 | 9.589074 | 4.794537 | 0 | 0 | 31.189205 | 85.250198 | 19.262465 | 5.563451 | 28.5942 | 17.907916 | 0 | 0 | 17.250803 | 71.001159 | 0 | 65.221291 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 30.115849 | 25.483622 | 17.250803 | 73.857296 | 48.530937 | 0 | 0 | 0 | 78.9 | 12.207933 | 14.383612 | 0 | 23.322906 | 29.066681 | 32.104108 | 24.974377 | 12.132734 | 30.331835 | 12.990104 | 14.210589 | 17.080624 | 0 | 36.173122 | 0 | 2.875108 | 0.676228 | 15.03195 | 3.708781 | 5.03752 | 0 | 0.482759 | 35 | 0 | 6 | 3 | 0 | 3 | 2 | 0 | 2 | 6 | 0 | 6 | 4 | 2 | 0 | 2 | 5 | 5.2352 | 128.9505 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5 |
3,269 | 10.560554 | 10.560554 | 0.114264 | -0.561473 | 0.829373 | 378.512 | 348.272 | 378.219495 | 148 | 0 | 0.119606 | -0.488906 | 0.488906 | 0.119606 | 1.071429 | 1.892857 | 2.714286 | 16.477046 | 9.552068 | 2.571823 | -2.494669 | 2.604698 | -2.443692 | 5.406387 | -0.050514 | 2.962243 | 1.348804 | 848.12639 | 19.302754 | 16.55087 | 16.55087 | 13.559499 | 10.717593 | 10.717593 | 9.342791 | 9.342791 | 7.919523 | 7.919523 | 6.376962 | 6.376962 | -1.84 | 4,148,691.807407 | 18.205237 | 6.892438 | 2.873113 | 166.917264 | 14.949918 | 12.356394 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43.32194 | 84.095905 | 0 | 12.207933 | 14.949918 | 0 | 0 | 0 | 17.250803 | 63.760566 | 0 | 65.221291 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 22.420988 | 13.027704 | 17.250803 | 55.215284 | 48.530937 | 0 | 0 | 0 | 49.69 | 12.207933 | 10.213055 | 0 | 5.41499 | 24.3606 | 37.85362 | 16.690354 | 0 | 18.199101 | 37.255573 | 4.736863 | 6.041563 | 0 | 0 | 20.862706 | 3.969948 | 2.517087 | 16.918665 | 3.975055 | 2.79831 | 0 | 0.52 | 28 | 2 | 3 | 3 | 0 | 3 | 2 | 0 | 2 | 3 | 2 | 3 | 3 | 2 | 0 | 2 | 5 | 4.4534 | 109.2296 | 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 | 2 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 |
3,270 | 12.263277 | 12.263277 | 0.19565 | -0.385529 | 0.437101 | 456.579 | 420.291 | 456.251189 | 180 | 0 | 0.310397 | -0.45838 | 0.45838 | 0.310397 | 0.969697 | 1.666667 | 2.363636 | 16.59187 | 9.551593 | 2.606874 | -2.497308 | 2.617851 | -2.465853 | 5.718865 | -0.173157 | 3.090366 | 1.594247 | 923.186703 | 23.750348 | 20.225146 | 20.225146 | 15.799411 | 12.526413 | 12.526413 | 10.029834 | 10.029834 | 8.248471 | 8.248471 | 6.566911 | 6.566911 | -2.37 | 26,445,131.321688 | 23.776973 | 9.474548 | 4.408629 | 195.902896 | 14.210589 | 17.957445 | 0 | 0 | 0 | 17.907916 | 14.383612 | 0 | 0 | 0 | 33.761316 | 73.117463 | 24.677455 | 0 | 28.5942 | 17.907916 | 0 | 0 | 17.250803 | 97.187361 | 0 | 29.326004 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 30.115849 | 30.278159 | 17.250803 | 89.685509 | 18.199101 | 0 | 0 | 0 | 78.9 | 0 | 14.383612 | 0 | 35.530839 | 42.765695 | 32.104108 | 11.126903 | 20.771212 | 12.132734 | 12.990104 | 14.210589 | 17.200843 | 0 | 36.121303 | 0 | 2.418126 | 1.135975 | 6.068789 | 4.863891 | 7.607739 | 0 | 0.666667 | 33 | 0 | 6 | 3 | 0 | 3 | 1 | 0 | 1 | 6 | 0 | 6 | 6 | 2 | 0 | 2 | 4 | 5.1116 | 122.71 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)CC)C)C=CC(=C4)OC(=O)CC |
3,271 | 12.349237 | 12.349237 | 0.059175 | -0.267095 | 0.580492 | 312.409 | 288.217 | 312.172545 | 122 | 0 | 0.307524 | -0.426723 | 0.426723 | 0.307524 | 1.217391 | 2.043478 | 2.826087 | 16.534688 | 9.554574 | 2.539595 | -2.478648 | 2.590955 | -2.419845 | 5.868077 | -0.131596 | 2.817085 | 1.646158 | 677.464401 | 16.18987 | 13.931487 | 13.931487 | 10.987019 | 8.833952 | 8.833952 | 7.787773 | 7.787773 | 6.668603 | 6.668603 | 5.559198 | 5.559198 | -1.64 | 238,674.671253 | 14.921148 | 5.185985 | 2.239396 | 136.959689 | 4.736863 | 11.532757 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 12.990104 | 73.117463 | 18.759549 | 0 | 14.325937 | 11.75255 | 0 | 0 | 17.250803 | 58.29031 | 0 | 29.326004 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 11.75255 | 16.009896 | 17.250803 | 62.996392 | 18.199101 | 0 | 0 | 0 | 43.37 | 0 | 9.589074 | 0 | 11.384296 | 29.286475 | 38.52493 | 18.05064 | 0 | 12.132734 | 12.990104 | 4.736863 | 5.2322 | 0 | 23.495409 | 0 | 2.701452 | 2.677136 | 6.125635 | 6.201611 | 3.64989 | 0 | 0.6 | 23 | 0 | 3 | 3 | 0 | 3 | 1 | 0 | 1 | 3 | 0 | 3 | 1 | 2 | 0 | 2 | 4 | 4.0371 | 87.375 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C |
3,272 | 12.407867 | 12.407867 | 0.112816 | -1.001736 | 0.642463 | 370.445 | 344.237 | 370.178024 | 144 | 0 | 0.311271 | -0.481219 | 0.481219 | 0.311271 | 1.185185 | 2 | 2.777778 | 16.535847 | 9.554573 | 2.539791 | -2.478667 | 2.591125 | -2.419869 | 5.868429 | -0.141763 | 2.944758 | 1.500775 | 797.892918 | 19.181434 | 15.701163 | 15.701163 | 12.880866 | 9.96879 | 9.96879 | 8.561939 | 8.561939 | 7.1817 | 7.1817 | 5.784706 | 5.784706 | -2.17 | 1,544,799.276035 | 18.205323 | 6.770796 | 3.172441 | 158.645329 | 9.84339 | 11.532757 | 0 | 0 | 0 | 11.938611 | 14.383612 | 0 | 0 | 0 | 12.990104 | 73.117463 | 11.835812 | 12.841643 | 24.227002 | 17.721856 | 0 | 0 | 17.250803 | 64.208216 | 0 | 29.326004 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 22.828383 | 20.804433 | 17.250803 | 68.914298 | 18.199101 | 0 | 0 | 0 | 80.67 | 11.938611 | 14.383612 | 0 | 18.256634 | 29.286475 | 38.52493 | 11.126903 | 0 | 12.132734 | 12.990104 | 9.84339 | 5.319422 | 0 | 34.768991 | 8.667102 | 2.461902 | 1.021563 | 5.843959 | 5.488081 | 2.17898 | 0 | 0.590909 | 27 | 1 | 5 | 3 | 0 | 3 | 1 | 0 | 1 | 4 | 1 | 5 | 4 | 2 | 0 | 2 | 4 | 3.882 | 98.5708 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)CCC(=O)O |
3,273 | 12.557777 | 12.557777 | 0.136382 | 0.136382 | 0.61251 | 325.452 | 298.236 | 325.204179 | 128 | 0 | 0.166427 | -0.491497 | 0.491497 | 0.166427 | 0.958333 | 1.625 | 2.333333 | 16.478367 | 10.020165 | 2.121371 | -2.183712 | 2.202691 | -2.276558 | 5.982686 | 0.09778 | 2.64299 | 1.930015 | 620.745688 | 17.20046 | 14.702503 | 14.702503 | 11.740713 | 8.754961 | 8.754961 | 5.780279 | 5.780279 | 4.230536 | 4.230536 | 2.684615 | 2.684615 | -2.13 | 307,348.072354 | 18.212156 | 9.886091 | 5.498939 | 144.807877 | 9.636773 | 12.356394 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 56.312044 | 37.20652 | 12.965578 | 5.563451 | 9.5314 | 5.783245 | 0 | 4.89991 | 0 | 26.689118 | 26.241151 | 65.724207 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 36.924306 | 6.420822 | 0 | 36.189736 | 54.597304 | 0 | 0 | 0 | 29.54 | 0 | 4.794537 | 0 | 5.783245 | 24.340667 | 26.055091 | 5.563451 | 0 | 42.464569 | 30.880118 | 4.736863 | 5.881975 | 0 | 14.863172 | 0 | 1.873853 | 0.833343 | 17.670456 | 1.257824 | 7.786044 | 0 | 0.380952 | 24 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 0 | 3 | 10 | 0 | 0 | 0 | 2 | 4.2227 | 98.8185 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN(CC)CCOC1=CC=CC=C1C(=O)CCC2=CC=CC=C2 |
3,274 | 11.150694 | 11.150694 | 0.126318 | -0.667338 | 0.477116 | 214.181 | 204.101 | 214.070205 | 82 | 0 | 0.434505 | -0.394544 | 0.434505 | 0.394544 | 1.733333 | 2.466667 | 3.066667 | 16.631727 | 10.512357 | 2.157288 | -2.019904 | 2.057203 | -2.295431 | 5.754099 | -0.396171 | 2.624177 | 2.598896 | 361.627088 | 11.259149 | 7.78962 | 7.78962 | 7.147066 | 4.179386 | 4.179386 | 2.685813 | 2.685813 | 1.604731 | 1.604731 | 1.002667 | 1.002667 | -1.96 | 2,692.405133 | 11.116687 | 5.053886 | 3.022028 | 84.688545 | 20.537634 | 12.393687 | 6.544756 | 0 | 5.90718 | 5.948339 | 4.794537 | 4.5671 | 0 | 0 | 4.983979 | 4.923311 | 6.544756 | 6.606882 | 14.824376 | 11.855519 | 0 | 14.867867 | 0 | 6.544756 | 13.151638 | 22.508005 | 0 | 0 | 5.316789 | 5.948339 | 0 | 0 | 38.639735 | 11.339294 | 10.114318 | 0 | 12.393687 | 0 | 0 | 0 | 110.29 | 10.830491 | 14.908855 | 0 | 25.644734 | 0 | 4.5671 | 12.393687 | 0 | 0 | 10.300767 | 5.106527 | 1.117765 | 0 | 24.395813 | 21.24747 | 0 | -0.792316 | 0 | 2.591384 | -0.226782 | 0 | 0.428571 | 15 | 2 | 8 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 2 | 8 | 5 | 0 | 0 | 0 | 1 | -1.1002 | 48.9769 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCO |
3,275 | 12.052313 | 12.052313 | 0.306157 | -0.428144 | 0.519152 | 289.339 | 270.187 | 289.153875 | 112 | 0 | 0.341414 | -0.462294 | 0.462294 | 0.341414 | 1.380952 | 2.142857 | 2.761905 | 16.532283 | 10.162926 | 2.182983 | -2.094497 | 2.262896 | -2.095491 | 6.038473 | 0.052694 | 2.874284 | 2.591236 | 685.97435 | 15.405413 | 12.674265 | 12.674265 | 10.078917 | 6.86554 | 6.86554 | 4.635779 | 4.635779 | 2.852412 | 2.852412 | 1.909943 | 1.909943 | -2.44 | 62,805.977418 | 14.958543 | 6.339963 | 3.013648 | 122.549874 | 4.736863 | 5.563451 | 5.647177 | 0 | 0 | 5.969305 | 5.425791 | 14.460319 | 10.200089 | 0 | 0 | 27.694949 | 18.453285 | 23.877336 | 9.5314 | 28.401778 | 0 | 14.764463 | 5.101408 | 34.239705 | 12.032673 | 17.957139 | 0 | 0 | 5.425791 | 5.687386 | 0 | 0 | 33.052336 | 11.281619 | 0 | 38.052937 | 17.495095 | 0 | 11.033401 | 0 | 81.4 | 5.969305 | 4.794537 | 0 | 0 | 30.049653 | 11.097909 | 6.196844 | 17.802384 | 20.771212 | 20.609859 | 4.736863 | 6.824707 | 0 | 16.366506 | 9.181829 | 5.397549 | -0.428144 | 0 | 3.175019 | 8.482534 | 0 | 0.428571 | 21 | 1 | 7 | 0 | 0 | 0 | 0 | 2 | 2 | 7 | 1 | 7 | 5 | 0 | 0 | 0 | 2 | 2.4356 | 81.5642 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC |
3,276 | 11.948595 | 11.948595 | 0.011731 | -1.132683 | 0.643897 | 303.141 | 291.045 | 302.011264 | 102 | 0 | 0.341224 | -0.480292 | 0.480292 | 0.341224 | 1.315789 | 1.947368 | 2.473684 | 35.498262 | 10.027184 | 2.178243 | -2.10312 | 2.352574 | -2.10083 | 6.448033 | -0.138809 | 2.382172 | 3.069177 | 537.689909 | 14.576986 | 10.203908 | 11.715766 | 8.879117 | 5.431069 | 6.186998 | 3.707868 | 4.463797 | 2.390542 | 3.255099 | 1.309082 | 1.770376 | -1.52 | 12,437.320904 | 15.537208 | 6.589862 | 3.719327 | 120.133751 | 9.84339 | 10.772145 | 12.390127 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 36.704553 | 24.12666 | 5.563451 | 5.022633 | 19.432465 | 34.95443 | 0 | 0 | 0 | 13.344559 | 6.606882 | 39.893492 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 23.46596 | 4.794537 | 0 | 23.702547 | 24.284774 | 10.045267 | 0 | 0 | 63.6 | 12.576187 | 9.589074 | 0 | 27.141475 | 11.993926 | 0 | 12.132734 | 6.923737 | 0 | 6.578936 | 33.04527 | 4.950929 | 11.930302 | 22.353996 | 8.559075 | 0.637373 | -1.306838 | 2.849104 | 0.504015 | 4.910933 | 0 | 0.230769 | 19 | 1 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 6 | 6 | 0 | 0 | 0 | 1 | 3.6057 | 73.3543 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 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 | CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl |
3,277 | 8.903975 | 8.903975 | 0.188201 | 0.188201 | 0.389671 | 204.314 | 180.122 | 204.183778 | 86 | 0 | 0.058403 | -0.394757 | 0.394757 | 0.058403 | 0.857143 | 1.214286 | 1.428571 | 16.254111 | 10.207785 | 2.040385 | -2.167226 | 1.887374 | -2.404149 | 4.665592 | 0.228631 | 2.237968 | 3.348466 | 100.689626 | 10.811555 | 9.291768 | 9.291768 | 6.777917 | 5.464119 | 5.464119 | 3.48374 | 3.48374 | 2.417397 | 2.417397 | 1.228559 | 1.228559 | -0.16 | 1,217.454448 | 13.84 | 9.397152 | 6.317459 | 86.711922 | 20.846632 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 12.841643 | 25.173194 | 13.213764 | 10.213055 | 0 | 0 | 10.633577 | 0 | 38.772799 | 26.303277 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 48.600013 | 0 | 0 | 26.689118 | 0 | 0 | 0 | 0 | 64.52 | 0 | 0 | 0 | 25.297446 | 0 | 25.931156 | 0 | 0 | 13.847474 | 10.633577 | 10.213055 | 0 | 0 | 0 | 24.264945 | 0 | 0 | 0.400006 | 1.876401 | 6.125314 | 0 | 1 | 14 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 4 | 9 | 0 | 0 | 0 | 0 | -0.2926 | 58.335 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCC(CO)NCCNC(CC)CO |
3,278 | 5.807246 | 5.807246 | 0.581135 | 0.581135 | 0.458667 | 395.499 | 366.267 | 395.209658 | 154 | 0 | 0.161349 | -0.489991 | 0.489991 | 0.161349 | 0.655172 | 1.241379 | 1.896552 | 16.52295 | 10.023277 | 2.126457 | -2.146607 | 2.348766 | -2.012815 | 5.877421 | 0.287266 | 2.714297 | 1.990835 | 955.008679 | 20.639617 | 17.657193 | 17.657193 | 14.193733 | 10.25328 | 10.25328 | 6.46764 | 6.46764 | 4.490305 | 4.490305 | 3.316864 | 3.316864 | -2.95 | 3,770,886.187122 | 20.775786 | 10.007568 | 4.912563 | 172.12847 | 18.947452 | 0 | 22.998047 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 6.066367 | 68.97646 | 18.003889 | 32.121456 | 18.947452 | 10.772448 | 0 | 4.983979 | 0 | 34.11577 | 26.427528 | 53.852425 | 0 | 22.998047 | 18.947452 | 0 | 22.998047 | 0 | 31.411506 | 6.420822 | 0 | 38.952328 | 42.595046 | 0 | 10.772448 | 0 | 49.81 | 0 | 0 | 0 | 0 | 32.848349 | 45.027875 | 0 | 0 | 64.223628 | 11.050346 | 18.947452 | 23.00584 | 0 | 4.645035 | 2.142703 | 2.098942 | 3.042768 | 12.121752 | 2.522944 | 10.25335 | 0 | 0.375 | 29 | 0 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 0 | 5 | 10 | 0 | 0 | 0 | 3 | 5.4204 | 115.667 | 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 | 2 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC |
3,279 | 9.221389 | 9.221389 | 0.478889 | -1.151042 | 0.582971 | 144.601 | 135.529 | 144.034193 | 50 | 0 | 0.144219 | -0.37398 | 0.37398 | 0.144219 | 1.888889 | 2.444444 | 2.555556 | 35.495623 | 10.032929 | 2.14802 | -2.124884 | 2.093195 | -2.204645 | 6.249716 | 0.148815 | 1.888602 | 4.141053 | 145.485366 | 7.328427 | 5.264336 | 6.020265 | 4.181981 | 2.663168 | 3.099604 | 1.714801 | 1.966777 | 1.127674 | 1.253662 | 0.372238 | 0.580663 | -0.45 | 83.098485 | 8.55 | 3.55159 | 2.549918 | 60.336026 | 5.106527 | 5.601051 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 24.445111 | 12.496842 | 5.535202 | 0 | 5.106527 | 11.60094 | 0 | 0 | 0 | 18.94561 | 0 | 11.611222 | 0 | 12.343784 | 0 | 0 | 0 | 11.60094 | 10.707578 | 0 | 12.343784 | 13.344559 | 11.611222 | 0 | 0 | 0 | 20.23 | 5.601051 | 5.106527 | 0 | 0 | 6.420822 | 0 | 11.611222 | 6.923737 | 0 | 5.920434 | 18.02429 | 0 | 5.207338 | 0 | 9.221389 | 0.074514 | 2.213333 | 0 | 6.856096 | 1.788441 | 0 | 0.428571 | 9 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 1.5132 | 39.0668 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCC(C=CCl)(C#C)O |
3,280 | 10.8388 | 10.8388 | 0.429954 | -0.459213 | 0.730808 | 165.192 | 154.104 | 165.078979 | 64 | 0 | 0.251962 | -0.493046 | 0.493046 | 0.251962 | 1.5 | 2.166667 | 2.75 | 16.47684 | 10.171326 | 2.057914 | -2.052793 | 2.15971 | -2.122411 | 5.950463 | 0.099643 | 2.054376 | 2.99763 | 283.611954 | 8.974691 | 6.910355 | 6.910355 | 5.753219 | 3.770056 | 3.770056 | 2.293423 | 2.293423 | 1.45236 | 1.45236 | 0.951569 | 0.951569 | -1.51 | 538.24658 | 8.585329 | 3.758873 | 1.75158 | 71.141187 | 10.47053 | 5.749512 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 19.056471 | 0 | 12.170333 | 9.5314 | 5.90718 | 0 | 0 | 5.733667 | 6.923737 | 6.606882 | 29.82892 | 0 | 5.749512 | 10.47053 | 0 | 5.749512 | 0 | 12.514062 | 0 | 0 | 17.281726 | 24.265468 | 0 | 0 | 0 | 52.32 | 5.90718 | 4.794537 | 0 | 0 | 17.919845 | 0 | 0 | 24.265468 | 6.923737 | 0 | 10.47053 | 5.197454 | 0 | 10.8388 | 0 | 5.555863 | 0.089398 | 6.927546 | 0 | 2.390939 | 0 | 0.222222 | 12 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 3 | 3 | 0 | 0 | 0 | 1 | 1.1842 | 46.1289 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC1=CC=CC=C1C(=O)N |
3,281 | 4.833333 | 4.833333 | 0.84375 | 0.84375 | 0.475268 | 74.123 | 64.043 | 74.073165 | 32 | 0 | 0.043708 | -0.382026 | 0.382026 | 0.043708 | 1.2 | 1.6 | 1.6 | 16.47149 | 10.80069 | 1.635249 | -1.858976 | 1.640016 | -1.837381 | 4.066771 | 0.161763 | 1.405639 | 2.19061 | 11.119415 | 4.12132 | 3.822462 | 3.822462 | 2.414214 | 1.991564 | 1.991564 | 0.781474 | 0.781474 | 0.408248 | 0.408248 | 0.204124 | 0.204124 | -0.04 | 11.245112 | 4.96 | 3.96 | 3.96 | 32.947623 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 13.213764 | 0 | 4.736863 | 0 | 0 | 0 | 0 | 13.847474 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 4.736863 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 9.23 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 0 | 0 | 13.847474 | 0 | 4.736863 | 4.833333 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.666667 | 0 | 1 | 5 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1.0428 | 22.167 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOCC |
3,282 | 10.536064 | 10.536064 | 0.704282 | -0.768657 | 0.600262 | 167.208 | 154.104 | 167.094629 | 66 | 0 | 0.405526 | -0.429867 | 0.429867 | 0.405526 | 1.416667 | 2 | 2.416667 | 16.56492 | 9.852572 | 2.325362 | -2.304333 | 2.301819 | -2.371013 | 5.653397 | 0.033486 | 2.048449 | 2.614626 | 211.05865 | 9.027098 | 7.006731 | 7.006731 | 5.684269 | 4.146829 | 4.146829 | 3.120386 | 3.120386 | 2.220241 | 2.220241 | 1.591308 | 1.591308 | -1.17 | 491.627767 | 8.922336 | 3.484918 | 1.911243 | 72.26714 | 10.47053 | 0 | 5.601051 | 0 | 0 | 6.09324 | 0 | 4.794537 | 0 | 6.42335 | 12.341256 | 25.683286 | 0 | 0 | 9.5314 | 6.09324 | 0 | 0 | 5.733667 | 37.705159 | 0 | 0 | 0 | 12.343784 | 5.733667 | 4.794537 | 0 | 0 | 11.694291 | 4.736863 | 12.343784 | 32.104108 | 0 | 0 | 0 | 0 | 52.32 | 11.694291 | 4.794537 | 0 | 0 | 0 | 32.104108 | 0 | 0 | 0 | 5.920434 | 16.89388 | 4.930694 | 0 | 10.536064 | 0 | 4.223057 | 2.525694 | 0 | 9.201156 | 0 | 0 | 0.666667 | 12 | 2 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 1 | 3 | 1 | 1 | 0 | 1 | 1 | 1.4178 | 45.3174 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | C#CC1(CCCCC1)OC(=O)N |
3,283 | 10.907209 | 10.907209 | 0.12764 | -0.91878 | 0.718002 | 296.41 | 272.218 | 296.17763 | 116 | 0 | 0.130336 | -0.507956 | 0.507956 | 0.130336 | 1.227273 | 2.045455 | 2.818182 | 16.286058 | 9.531586 | 2.605194 | -2.516282 | 2.636205 | -2.496125 | 5.402637 | -0.064646 | 2.790409 | 1.721705 | 658.161357 | 15.535169 | 13.17852 | 13.17852 | 10.483112 | 8.503345 | 8.503345 | 7.798061 | 7.798061 | 7.100474 | 7.100474 | 5.821907 | 5.821907 | -1.46 | 148,000.49097 | 14.152613 | 4.521896 | 1.664422 | 132.110792 | 10.213055 | 11.350563 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 18.910539 | 79.538285 | 5.41499 | 0 | 10.213055 | 0 | 0 | 0 | 17.250803 | 56.967624 | 0 | 29.326004 | 0 | 18.093296 | 0 | 0 | 5.749512 | 0 | 15.814106 | 6.420822 | 29.594587 | 56.072654 | 18.199101 | 0 | 0 | 0 | 40.46 | 5.601051 | 10.213055 | 0 | 5.41499 | 23.50323 | 38.52493 | 11.126903 | 0 | 12.132734 | 18.910539 | 6.42335 | 0 | 0 | 0 | 20.628043 | 1.69183 | 4.817586 | 5.87471 | 11.772469 | 2.215362 | 0 | 0.6 | 22 | 2 | 2 | 3 | 0 | 3 | 1 | 0 | 1 | 2 | 2 | 2 | 0 | 2 | 0 | 2 | 4 | 3.6126 | 86.5066 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O |
3,284 | 5.554592 | 5.554592 | 0.555581 | -2.25375 | 0.343474 | 384.487 | 362.311 | 383.987616 | 116 | 0 | 0.247642 | -0.321949 | 0.321949 | 0.247642 | 0.684211 | 0.947368 | 1.157895 | 32.947496 | 10.906054 | 2.233795 | -2.225664 | 2.673823 | -1.941034 | 8.757939 | 0.280237 | 2.294454 | 4.359572 | 279.341469 | 14.778175 | 11.695947 | 16.750788 | 8.949747 | 6.021071 | 14.478739 | 2.941576 | 15.927043 | 1.57049 | 13.565848 | 1.008732 | 13.7111 | 1.84 | 8,858.886044 | 20.84 | 11.413012 | 9.456847 | 134.442874 | 18.094989 | 0 | 0 | 11.387075 | 0 | 0 | 0 | 0 | 0 | 0 | 22.76345 | 51.308661 | 0 | 31.512413 | 18.094989 | 57.764237 | 0 | 0 | 0 | 27.694949 | 31.512413 | 0 | 0 | 0 | 0 | 0 | 0 | 34.150525 | 31.512413 | 41.708701 | 0 | 27.694949 | 0 | 0 | 0 | 0 | 36.92 | 11.387075 | 0 | 0 | 0 | 31.512413 | 0 | 22.76345 | 0 | 27.694949 | 0 | 41.708701 | 22.21837 | 13.855792 | 0 | 0.661265 | -4.5075 | 0 | 0 | 0 | 9.883183 | 0 | 1 | 19 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 10 | 12 | 0 | 0 | 0 | 0 | 5.0053 | 95.123 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)SCSP(=S)(OCC)OCC |
3,285 | 7.24357 | 7.24357 | 0.293611 | 0.293611 | 0.392764 | 166.249 | 156.169 | 166.056469 | 58 | 0 | 0.091262 | -0.293588 | 0.293588 | 0.091262 | 1.727273 | 2.454545 | 3 | 32.116939 | 10.193008 | 1.960802 | -1.980615 | 2.042544 | -1.926596 | 7.969883 | 1.033739 | 2.045583 | 3.005889 | 270.549498 | 8.267585 | 6.333585 | 7.228012 | 5.236382 | 3.465431 | 3.912645 | 2.238014 | 2.685228 | 1.452241 | 1.71044 | 0.818829 | 0.957914 | -0.83 | 333.429987 | 8.268328 | 3.528921 | 2.048502 | 71.586295 | 0 | 0 | 0 | 0 | 0 | 0 | 10.393262 | 0 | 0 | 12.628789 | 6.923737 | 18.553556 | 17.454223 | 5.043717 | 0 | 17.672506 | 5.409284 | 4.983979 | 0 | 13.344559 | 0 | 29.586957 | 0 | 0 | 0 | 0 | 0 | 12.628789 | 10.027696 | 6.420822 | 5.409284 | 18.181117 | 18.329578 | 0 | 0 | 0 | 36.74 | 0 | 0 | 0 | 0 | 5.043717 | 17.678201 | 0 | 12.263211 | 12.990104 | 17.612768 | 5.409284 | 0 | 3.929264 | 4.10966 | 7.537181 | 1.834707 | 0 | 3.670463 | 2.604985 | 2.035962 | 0 | 0.25 | 11 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 2 | 0 | 0 | 0 | 1 | 1.89917 | 49.4297 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCC1=NC=CC(=C1)C(=N)S |
3,286 | 11.846204 | 11.846204 | 0.120059 | -0.914495 | 0.689207 | 312.453 | 284.229 | 312.20893 | 124 | 0 | 0.155197 | -0.377034 | 0.377034 | 0.155197 | 1.130435 | 1.869565 | 2.608696 | 16.285948 | 9.462469 | 2.630375 | -2.581366 | 2.668191 | -2.539456 | 5.912404 | -0.119005 | 2.804227 | 1.70241 | 626.243053 | 16.457819 | 14.399067 | 14.399067 | 10.839101 | 9.280285 | 9.280285 | 8.9683 | 8.9683 | 8.352348 | 8.352348 | 6.812482 | 6.812482 | -1.07 | 203,205.522346 | 15.457261 | 4.728617 | 1.835106 | 139.280147 | 5.106527 | 5.601051 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 6.42335 | 25.341013 | 74.19048 | 11.835812 | 0 | 9.901065 | 5.783245 | 0 | 0 | 28.583699 | 70.815098 | 0 | 11.649125 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 16.490823 | 4.794537 | 40.927483 | 65.214047 | 11.649125 | 0 | 0 | 0 | 37.3 | 5.601051 | 9.901065 | 0 | 10.829981 | 29.957785 | 38.52493 | 11.993926 | 0 | 6.07602 | 19.767909 | 6.42335 | 0 | 0 | 11.846204 | 10.983933 | 0.575131 | 4.925118 | 0 | 15.622071 | 4.630876 | 0 | 0.761905 | 23 | 1 | 2 | 4 | 0 | 4 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 3 | 0 | 3 | 4 | 3.8826 | 90.4928 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#C)O)C |
3,287 | 12.034676 | 12.034676 | 0.546336 | -2.419051 | 0.588579 | 242.346 | 223.194 | 242.056408 | 80 | 0 | 0.312675 | -0.313883 | 0.313883 | 0.312675 | 1.076923 | 1.538462 | 1.846154 | 33.098147 | 10.585344 | 2.223896 | -2.144913 | 2.694121 | -1.854886 | 8.887477 | 0.357331 | 2.123846 | 3.920874 | 152.223016 | 10.156854 | 8.615741 | 11.143161 | 6.181981 | 4.717642 | 9.523827 | 2.531435 | 10.143858 | 1.194264 | 9.105425 | 0.676098 | 7.781118 | 0.89 | 615.915452 | 13.89 | 8.219156 | 6.894762 | 89.527051 | 4.523747 | 0 | 0 | 0 | 0 | 5.772558 | 4.565048 | 0 | 0 | 0 | 36.610924 | 19.76538 | 11.505707 | 6.606882 | 9.088795 | 28.536007 | 0 | 0 | 0 | 33.612855 | 18.112589 | 0 | 0 | 0 | 0 | 0 | 0 | 28.536007 | 18.112589 | 9.088795 | 0 | 33.612855 | 0 | 0 | 0 | 0 | 26.3 | 5.772558 | 4.565048 | 0 | 0 | 6.606882 | 24.34735 | 22.76345 | 0 | 6.923737 | 13.847474 | 4.523747 | 17.349769 | 2.969352 | 0 | 0 | 0 | -0.56986 | 0 | 2.100032 | 6.622931 | 0 | 1 | 13 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 5 | 8 | 0 | 0 | 0 | 0 | 4.4174 | 64.7305 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCSP(=O)(OCC)SCCC |
3,288 | 2.520809 | 2.520809 | 0.527048 | 0.527048 | 0.765195 | 312.482 | 288.29 | 312.16602 | 116 | 0 | 0.05529 | -0.338065 | 0.338065 | 0.05529 | 0.909091 | 1.409091 | 1.909091 | 32.166581 | 10.147724 | 2.246694 | -2.369906 | 2.473323 | -2.408912 | 7.993761 | 0.235711 | 2.554878 | 1.958548 | 591.337239 | 15.526733 | 13.620148 | 14.436645 | 10.740713 | 8.116857 | 8.933353 | 5.718349 | 6.802126 | 4.414525 | 5.544794 | 3.204493 | 4.300242 | -1.45 | 139,802.901473 | 15.445866 | 6.758275 | 2.878742 | 137.680038 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 49.874828 | 44.278718 | 22.377564 | 11.374773 | 0 | 23.136657 | 0 | 4.89991 | 0 | 36.604019 | 24.534179 | 48.530937 | 0 | 0 | 4.89991 | 11.374773 | 0 | 11.761885 | 30.57602 | 0 | 0 | 20.771212 | 58.321903 | 0 | 0 | 0 | 6.48 | 0 | 0 | 0 | 0 | 6.041841 | 19.634269 | 21.16574 | 0 | 11.761885 | 79.101968 | 0 | 0 | 1.877971 | 7.720201 | 0 | 2.676308 | 0 | 18.011989 | 0 | 10.046864 | 0 | 0.368421 | 22 | 0 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 0 | 3 | 5 | 0 | 0 | 0 | 3 | 5.0196 | 96.396 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31 |
3,289 | 11.005556 | 11.005556 | 0.125 | -0.433449 | 0.538722 | 141.17 | 130.082 | 141.078979 | 56 | 0 | 0.232495 | -0.295941 | 0.295941 | 0.232495 | 1.6 | 2.2 | 2.4 | 16.174237 | 9.860395 | 2.400461 | -2.144421 | 2.291825 | -2.27669 | 6.050406 | -0.127696 | 2.090308 | 2.800002 | 188.045128 | 7.776021 | 6.23071 | 6.23071 | 4.582334 | 3.426015 | 3.426015 | 2.968291 | 2.968291 | 2.132179 | 2.132179 | 1.041912 | 1.041912 | -0.86 | 173.495556 | 7.249409 | 2.075497 | 0.916249 | 59.795979 | 0 | 0 | 0 | 11.814359 | 0 | 0 | 14.905863 | 0 | 0 | 0 | 13.847474 | 6.420822 | 6.420822 | 5.41499 | 9.589074 | 11.814359 | 0 | 5.316789 | 5.41499 | 26.689118 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 11.814359 | 9.589074 | 5.41499 | 26.689118 | 0 | 0 | 0 | 0 | 46.17 | 5.41499 | 9.589074 | 0 | 11.814359 | 6.420822 | 6.420822 | 0 | 0 | 13.847474 | 5.316789 | 0 | 0 | 0 | 21.701597 | 2.280417 | -0.433449 | -0.26912 | 0 | 1.076296 | 3.727593 | 0 | 0.714286 | 10 | 1 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 3 | 1 | 0 | 1 | 1 | 1 | 0.4492 | 36.1647 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCC1(CC(=O)NC1=O)C |
3,290 | 11.790004 | 11.790004 | 0.1725 | -0.515139 | 0.738013 | 204.229 | 192.133 | 204.089878 | 78 | 0 | 0.324568 | -0.321722 | 0.324568 | 0.321722 | 1.266667 | 1.933333 | 2.466667 | 16.194318 | 10.08028 | 2.369736 | -2.090259 | 2.20401 | -2.298651 | 6.040696 | -0.126942 | 2.551194 | 2.271026 | 388.834212 | 10.836499 | 8.434919 | 8.434919 | 7.236382 | 4.905505 | 4.905505 | 3.375683 | 3.375683 | 2.475079 | 2.475079 | 1.689894 | 1.689894 | -1.84 | 3,785.972099 | 9.705022 | 3.726327 | 1.582908 | 87.883023 | 5.316789 | 6.041841 | 0 | 0 | 5.90718 | 6.031115 | 9.694447 | 4.794537 | 0 | 0 | 30.331835 | 12.487189 | 6.544756 | 0 | 9.589074 | 11.938294 | 0 | 10.216698 | 0 | 12.965578 | 6.544756 | 35.895287 | 0 | 0 | 5.316789 | 4.794537 | 0 | 0 | 23.38296 | 4.794537 | 0 | 18.52903 | 30.331835 | 0 | 0 | 0 | 49.41 | 6.041841 | 9.589074 | 0 | 11.938294 | 6.544756 | 5.563451 | 4.89991 | 6.923737 | 30.331835 | 5.316789 | 0 | 0 | 0 | 24.403368 | 2.65838 | 0.825741 | -0.1725 | 8.425038 | 0 | 2.193307 | 0 | 0.272727 | 15 | 1 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 1 | 4 | 2 | 0 | 1 | 1 | 2 | 1.2994 | 55.1017 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | CCN1C(=O)C(NC1=O)C2=CC=CC=C2 |
3,291 | 5.517238 | 5.517238 | 0.031958 | 0.031958 | 0.815319 | 217.312 | 198.16 | 217.146664 | 86 | 0 | 0.119531 | -0.493865 | 0.493865 | 0.119531 | 1.3125 | 2.0625 | 2.75 | 16.476059 | 9.911535 | 2.218405 | -2.311305 | 2.350583 | -2.309077 | 5.804224 | 0.339928 | 2.178278 | 2.41527 | 432.361524 | 11.759149 | 10.424756 | 10.424756 | 7.515969 | 5.76529 | 5.76529 | 4.814441 | 4.814441 | 2.761066 | 2.761066 | 2.21726 | 2.21726 | -1.44 | 3,672.577082 | 11.057618 | 3.853793 | 2.057732 | 97.318913 | 10.053652 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.07602 | 51.467155 | 11.250838 | 12.145807 | 4.736863 | 11.260491 | 0 | 0 | 0 | 33.233874 | 11.923671 | 29.838573 | 0 | 5.749512 | 10.053652 | 5.687386 | 5.749512 | 0 | 12.145807 | 0 | 0 | 33.2584 | 24.275121 | 0 | 5.573105 | 0 | 21.26 | 0 | 0 | 0 | 5.538925 | 6.606882 | 5.749512 | 16.823942 | 0 | 12.990104 | 44.296754 | 4.736863 | 5.517238 | 0 | 0 | 3.504008 | 3.767172 | 0.940283 | 6.217755 | 2.255019 | 9.215192 | 0 | 0.428571 | 16 | 1 | 2 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 1 | 2 | 2 | 0 | 0 | 0 | 2 | 3.6927 | 68.9637 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C |
3,292 | 11.276474 | 11.276474 | 0.089479 | -0.089479 | 0.647133 | 241.246 | 230.158 | 241.073893 | 90 | 0 | 0.182012 | -0.493743 | 0.493743 | 0.182012 | 1.222222 | 2.111111 | 2.944444 | 16.476635 | 10.190063 | 2.090908 | -2.069474 | 2.257336 | -1.991228 | 5.770903 | 0.339909 | 2.36476 | 2.260763 | 732.665005 | 12.535169 | 9.843167 | 9.843167 | 8.758351 | 5.73556 | 5.73556 | 3.90594 | 3.90594 | 2.634368 | 2.634368 | 1.841822 | 1.841822 | -2.36 | 18,303.242725 | 10.77263 | 4.14318 | 1.816154 | 103.178603 | 9.154014 | 16.960141 | 16.772058 | 0 | 0 | 0 | 4.794537 | 4.983979 | 0 | 0 | 0 | 31.189205 | 12.132734 | 6.606882 | 9.154014 | 11.099721 | 0 | 4.983979 | 0 | 6.923737 | 6.606882 | 46.62153 | 0 | 17.203687 | 10.165653 | 0 | 5.749512 | 0 | 11.59086 | 0 | 0 | 6.923737 | 45.609891 | 0 | 22.553896 | 0 | 52.33 | 0 | 4.794537 | 0 | 5.42879 | 23.644078 | 11.266213 | 12.132734 | 12.132734 | 19.056471 | 4.983979 | 9.154014 | 11.071726 | 0 | 15.708313 | 0 | 1.933588 | 1.219284 | 10.052295 | 0 | 2.514795 | 0 | 0.142857 | 18 | 0 | 4 | 1 | 1 | 2 | 1 | 0 | 1 | 4 | 0 | 4 | 2 | 0 | 0 | 0 | 3 | 2.6915 | 68.07 | 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 | 2 | 0 | 2 | 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 | CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2 |
3,293 | 11.107593 | 11.107593 | 0.073011 | -3.723219 | 0.900283 | 258.324 | 248.244 | 258.013284 | 86 | 0 | 0.264906 | -0.493834 | 0.493834 | 0.264906 | 1.5 | 2.25 | 2.875 | 32.247982 | 10.303172 | 2.140438 | -2.001288 | 2.275493 | -2.108026 | 7.908624 | 0.340545 | 2.600911 | 2.541725 | 618.715848 | 11.759149 | 8.504963 | 10.137956 | 7.50335 | 4.566562 | 6.929378 | 3.087326 | 5.85311 | 1.894678 | 4.232487 | 1.26195 | 2.946944 | -1.18 | 4,725.855771 | 11.309706 | 4.003138 | 2.156428 | 96.917175 | 4.736863 | 5.749512 | 0 | 4.339656 | 10.023291 | 0 | 0 | 18.540749 | 0 | 11.336786 | 0 | 25.122838 | 0 | 16.823503 | 13.15466 | 31.576698 | 0 | 4.983979 | 5.138974 | 11.263393 | 6.606882 | 18.199101 | 0 | 5.749512 | 9.875837 | 0 | 5.749512 | 11.336786 | 20.008657 | 10.023291 | 0 | 6.923737 | 22.538757 | 0 | 10.216621 | 0 | 82.28 | 10.023291 | 8.417797 | 0 | 4.339656 | 17.873095 | 16.036706 | 0 | 18.199101 | 6.923737 | 4.983979 | 9.875837 | 28.194539 | 1.040163 | 3.935219 | 5.006232 | 0.608776 | 0.694092 | 5.217417 | 0 | 2.443448 | -3.723219 | 0.222222 | 16 | 2 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 1 | 7 | 3 | 0 | 0 | 0 | 2 | 1.3424 | 62.1622 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CCOC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)N |
3,294 | 12.419134 | 12.419134 | 0.065379 | -0.700973 | 0.658356 | 325.361 | 302.177 | 325.152537 | 128 | 0 | 0.35456 | -0.46875 | 0.46875 | 0.35456 | 1.130435 | 1.73913 | 2.217391 | 16.554478 | 10.046849 | 2.29662 | -2.195735 | 2.237445 | -2.24908 | 5.999668 | -0.139308 | 2.733478 | 3.346604 | 608.822027 | 17.784093 | 14.363703 | 14.363703 | 10.601573 | 7.290006 | 7.290006 | 5.953825 | 5.953825 | 2.922403 | 2.922403 | 2.052971 | 2.052971 | -2.31 | 67,544.244654 | 18.738333 | 7.302483 | 4.837359 | 134.845071 | 19.194567 | 11.294979 | 0 | 0 | 0 | 17.907916 | 4.794537 | 9.589074 | 0 | 0 | 0 | 34.618686 | 11.257379 | 25.700953 | 28.5942 | 17.907916 | 0 | 4.983979 | 0 | 46.640558 | 13.71668 | 22.514759 | 0 | 0 | 0 | 0 | 0 | 0 | 42.209625 | 25.425948 | 6.923737 | 59.798782 | 0 | 0 | 0 | 0 | 94.69 | 23.508967 | 14.383612 | 0 | 29.848535 | 5.693928 | 0 | 7.109798 | 34.618686 | 0 | 9.720841 | 9.473726 | 14.945432 | 0 | 38.923832 | 0 | 0.180734 | -1.815398 | 0 | -0.232576 | 8.679492 | 1.23515 | 0.5625 | 23 | 1 | 7 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 1 | 7 | 5 | 0 | 0 | 0 | 1 | 2.17062 | 82.3747 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 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 | CCOC(=O)C1=C(C(=C(N1)C)C(=O)OC(C)(C)C)CC(=O)OC |
3,295 | 10.577963 | 10.577963 | 0.332176 | -0.575664 | 0.431633 | 149.215 | 138.127 | 149.05105 | 54 | 0 | 0.323248 | -0.464805 | 0.464805 | 0.323248 | 1.888889 | 2.444444 | 2.777778 | 32.116867 | 10.366799 | 2.10153 | -2.049154 | 1.866122 | -2.332688 | 7.798503 | -0.143542 | 1.869891 | 3.458823 | 96.958785 | 7.276021 | 5.332624 | 6.227051 | 4.218744 | 2.750515 | 3.38297 | 1.541116 | 1.906264 | 0.786042 | 1.179435 | 0.323833 | 0.472904 | -0.22 | 86.014981 | 8.78 | 4.639273 | 3.371679 | 59.969044 | 10.47053 | 6.041841 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 12.628789 | 0 | 0 | 6.923737 | 5.752854 | 6.606882 | 9.5314 | 18.598094 | 0 | 0 | 5.733667 | 12.965578 | 12.359736 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 12.628789 | 24.370882 | 9.5314 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 52.32 | 6.041841 | 4.794537 | 0 | 5.969305 | 12.359736 | 0 | 0 | 6.923737 | 0 | 17.365652 | 5.733667 | 4.581713 | 3.821826 | 10.577963 | 0 | 5.25162 | -0.049769 | -0.575664 | 0 | 2.114532 | 0 | 0.8 | 9 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 4 | 3 | 0 | 0 | 0 | 0 | -0.1934 | 38.4614 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCOC(=O)C(CS)N |
3,296 | 11.132408 | 11.132408 | 0.09273 | -0.09273 | 0.207118 | 330.512 | 296.24 | 330.25588 | 134 | 0 | 0.305279 | -0.465969 | 0.465969 | 0.305279 | 0.708333 | 1.166667 | 1.625 | 16.531807 | 10.184401 | 1.979121 | -1.983152 | 2.003065 | -2.021963 | 5.686994 | -0.142691 | 2.576413 | 3.481558 | 425.250869 | 17.719486 | 15.45396 | 15.45396 | 11.80806 | 9.21384 | 9.21384 | 5.40533 | 5.40533 | 3.214715 | 3.214715 | 1.965995 | 1.965995 | -1.83 | 171,751.40399 | 22.17 | 19.217237 | 18.219579 | 148.230088 | 4.736863 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 67.683938 | 51.869489 | 6.420822 | 6.606882 | 9.5314 | 5.969305 | 0 | 0 | 0 | 65.214047 | 6.606882 | 60.760201 | 0 | 0 | 0 | 0 | 0 | 0 | 12.576187 | 9.5314 | 0 | 65.214047 | 60.760201 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 5.969305 | 13.027704 | 44.945751 | 0 | 0 | 6.923737 | 67.683938 | 4.736863 | 4.883039 | 0 | 11.132408 | 0 | 0 | -0.09273 | 0 | 29.284357 | 4.459592 | 0 | 0.5 | 24 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 14 | 0 | 0 | 0 | 0 | 6.4712 | 104.943 | 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 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC |
3,297 | 14.33942 | 14.33942 | 0.103116 | -1.429878 | 0.674792 | 360.772 | 346.66 | 360.067698 | 128 | 0 | 0.340236 | -0.464003 | 0.464003 | 0.340236 | 1.28 | 2.04 | 2.76 | 35.495692 | 9.998746 | 2.326085 | -2.107562 | 2.279372 | -2.342073 | 6.317918 | -0.146341 | 2.718339 | 2.223948 | 882.374941 | 17.974327 | 13.253796 | 14.009725 | 12.007239 | 7.610659 | 7.988623 | 5.291294 | 5.72773 | 3.639986 | 3.875083 | 2.528568 | 2.700671 | -2.73 | 467,815.347824 | 17.104707 | 7.025287 | 3.389818 | 148.022895 | 10.053652 | 5.817221 | 0 | 6.041841 | 5.90718 | 5.969305 | 9.786942 | 9.184952 | 0 | 0 | 23.733674 | 37.255573 | 16.149536 | 18.005953 | 18.716352 | 34.876496 | 0 | 0 | 4.992405 | 12.965578 | 11.923671 | 64.431327 | 0 | 0 | 5.316789 | 10.077801 | 0 | 11.60094 | 30.236893 | 14.325937 | 5.817221 | 18.05064 | 47.456974 | 5.022633 | 0 | 0 | 67.76 | 23.735547 | 13.979489 | 0 | 17.882018 | 16.273471 | 0 | 12.132734 | 37.255573 | 0 | 10.309193 | 16.337803 | 19.257088 | 6.054465 | 28.745479 | 3.017791 | 1.143304 | -1.967373 | 9.296408 | 0 | 1.730615 | 0 | 0.166667 | 25 | 1 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 1 | 7 | 3 | 0 | 0 | 0 | 3 | 3.2003 | 92.5417 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | 1 | 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 | CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F |
3,298 | 11.957565 | 11.957565 | 0.013162 | -0.343803 | 0.845305 | 290.363 | 268.187 | 290.163043 | 114 | 0 | 0.33761 | -0.462391 | 0.462391 | 0.33761 | 1.142857 | 1.809524 | 2.428571 | 16.532141 | 10.129152 | 2.136905 | -2.250865 | 2.117834 | -2.363478 | 5.935159 | -0.117059 | 2.48855 | 1.842061 | 478.800385 | 15.07914 | 12.431107 | 12.431107 | 10.185872 | 7.481758 | 7.481758 | 5.182805 | 5.182805 | 3.495688 | 3.495688 | 2.425193 | 2.425193 | -1.88 | 61,994.768024 | 15.507733 | 7.784296 | 4.861934 | 124.821278 | 10.053652 | 0 | 0 | 5.90718 | 0 | 5.969305 | 9.694447 | 4.794537 | 0 | 0 | 6.420822 | 57.120362 | 5.687386 | 18.71509 | 14.325937 | 17.563871 | 0 | 4.89991 | 0 | 26.186202 | 31.55794 | 29.82892 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 43.017546 | 9.5314 | 0 | 36.544191 | 24.265468 | 0 | 0 | 0 | 58.64 | 0 | 9.589074 | 0 | 11.876485 | 24.402476 | 13.089513 | 19.262465 | 31.189205 | 0 | 10.216698 | 4.736863 | 4.916446 | 0 | 25.654629 | 2.854637 | 1.190683 | -0.356965 | 6.767576 | 3.593725 | 4.545936 | 0 | 0.5 | 21 | 1 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 4 | 1 | 5 | 5 | 0 | 1 | 1 | 2 | 2.2877 | 81.3192 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2CCCCC2 |
3,299 | 4.902778 | 4.902778 | 0.597222 | 0.597222 | 0.403496 | 60.1 | 52.036 | 60.068748 | 26 | 0 | 0.004613 | -0.329216 | 0.329216 | 0.004613 | 1 | 1.25 | 1.25 | 14.627759 | 10.708359 | 1.540742 | -1.715709 | 1.240214 | -2.114954 | 4.255808 | 0.976215 | 1.370951 | 1.974745 | 6 | 3.414214 | 2.568914 | 2.568914 | 1.914214 | 1.316497 | 1.316497 | 0.57735 | 0.57735 | 0.166667 | 0.166667 | 0 | 0 | -0.08 | 6.854753 | 3.92 | 2.92 | 1.92 | 25.783975 | 11.467335 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.089513 | 0 | 0 | 0 | 0 | 0 | 11.467335 | 0 | 13.089513 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 13.089513 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 52.04 | 0 | 0 | 0 | 0 | 13.089513 | 0 | 0 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 0 | 9.805556 | 0 | 0 | 0 | 1.194444 | 0 | 1 | 4 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | -1.0962 | 18.1088 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CN)N |
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