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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,900 | 8.917602 | 8.917602 | 0.150013 | -0.150013 | 0.740744 | 285.31 | 274.222 | 285.101445 | 104 | 0 | 0.137293 | -0.240997 | 0.240997 | 0.137293 | 0.818182 | 1.318182 | 1.681818 | 15.328155 | 9.96986 | 2.166463 | -2.179185 | 2.258024 | -2.125449 | 5.395837 | 0.59358 | 3.103855 | 2.070558 | 776.56011 | 15.363597 | 11.586921 | 11.586921 | 10.813193 | 6.658293 | 6.658293 | 4.745653 | 4.745653 | 3.412196 | 3.412196 | 2.328518 | 2.328518 | -3.44 | 206,195.275792 | 13.538819 | 5.903761 | 2.561928 | 127.252459 | 0 | 18.696481 | 0 | 0 | 0 | 0 | 0 | 9.665781 | 15.622465 | 0 | 24.265468 | 35.392371 | 0 | 23.265346 | 0 | 0 | 10.523783 | 14.764463 | 0 | 6.041841 | 0 | 83.439383 | 0 | 12.138443 | 0 | 0 | 0 | 0 | 14.764463 | 0 | 22.662226 | 28.295647 | 61.185577 | 0 | 0 | 0 | 78.29 | 0 | 0 | 0 | 6.041841 | 11.126903 | 11.126903 | 6.32732 | 35.274591 | 24.265468 | 22.221103 | 10.523783 | 1.75274 | 0 | 4.008701 | 22.06525 | 3.213197 | 0 | 18.819863 | 3.140249 | 0 | 0 | 0.058824 | 22 | 0 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 0 | 5 | 3 | 0 | 0 | 0 | 3 | 2.65916 | 79.577 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 |
3,901 | 12.958213 | 12.958213 | 0.015396 | -1.176915 | 0.157068 | 555.632 | 518.336 | 555.269299 | 216 | 0 | 0.325706 | -0.507967 | 0.507967 | 0.325706 | 0.75 | 1.35 | 1.95 | 16.368464 | 10.01461 | 2.271894 | -2.223911 | 2.108566 | -2.540924 | 5.927315 | -0.142336 | 2.90786 | 1.884913 | 1,155.398163 | 29.656125 | 22.554106 | 22.554106 | 18.938469 | 12.885608 | 12.885608 | 9.810382 | 9.810382 | 5.854068 | 5.854068 | 3.788144 | 3.788144 | -4.45 | 310,353,726.052777 | 31.765884 | 15.839657 | 11.519308 | 232.262989 | 37.213877 | 17.833193 | 0 | 23.628719 | 0 | 5.969305 | 19.178149 | 4.794537 | 0 | 0 | 56.312044 | 42.019186 | 6.420822 | 19.131354 | 34.185741 | 29.598024 | 0 | 21.267154 | 11.651574 | 51.235462 | 13.089513 | 65.724207 | 0 | 5.749512 | 27.000822 | 0 | 5.749512 | 0 | 71.026114 | 36.814329 | 5.917906 | 31.395199 | 54.597304 | 0 | 0 | 0 | 199.95 | 60.81306 | 34.185741 | 0 | 30.929883 | 0 | 11.126903 | 12.132734 | 42.464569 | 13.847474 | 21.267154 | 5.733667 | 0 | 0 | 61.552078 | 28.619626 | 7.352262 | -3.618939 | 11.966622 | 0.517574 | 2.777445 | 0 | 0.392857 | 40 | 8 | 12 | 0 | 0 | 0 | 2 | 0 | 2 | 7 | 7 | 12 | 15 | 0 | 0 | 0 | 2 | -0.1626 | 146.9038 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 5 | 4 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N |
3,902 | 12.288432 | 12.288432 | 0.051317 | -1.604623 | 0.214556 | 471.43 | 450.262 | 471.151343 | 180 | 0 | 0.300176 | -0.55017 | 0.55017 | 0.300176 | 1.264706 | 1.970588 | 2.588235 | 16.371512 | 10.102977 | 2.291652 | -2.338112 | 2.249304 | -2.495225 | 5.963515 | -0.309435 | 2.792683 | 1.616786 | 1,148.949793 | 24.827698 | 17.699395 | 17.699395 | 16.18878 | 10.120463 | 10.120463 | 7.412225 | 7.412225 | 5.109944 | 5.109944 | 3.389876 | 3.389876 | -4.62 | 26,473,804.912784 | 24.030936 | 10.331189 | 5.590554 | 191.716772 | 51.370051 | 5.817863 | 5.687386 | 12.358435 | 5.90718 | 5.559267 | 14.383612 | 0 | 4.983979 | 0 | 0 | 37.107112 | 30.309656 | 18.052987 | 29.391204 | 47.39686 | 0 | 15.284746 | 0 | 24.925325 | 34.356667 | 40.182724 | 0 | 0 | 42.356265 | 23.140975 | 0 | 0 | 59.397037 | 14.383612 | 0 | 23.199632 | 29.060005 | 0 | 0 | 0 | 225.5 | 41.90956 | 34.185741 | 0 | 30.164755 | 24.460101 | 0 | 17.032644 | 12.132734 | 0 | 25.918323 | 5.733667 | 0 | 0 | 65.337363 | 29.952886 | 5.657687 | -3.540391 | 4.084008 | -0.386017 | 0.56113 | 0 | 0.3 | 34 | 6 | 14 | 0 | 1 | 1 | 1 | 1 | 2 | 11 | 5 | 14 | 10 | 0 | 0 | 0 | 3 | -3.4005 | 115.5247 | 2 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 2 | 2 | 4 | 4 | 0 | 0 | 0 | 2 | 4 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
3,903 | 11.206135 | 11.206135 | 0.073194 | -1.961505 | 0.565704 | 241.291 | 222.139 | 241.142641 | 96 | 0 | 0.337248 | -0.479058 | 0.479058 | 0.337248 | 1.647059 | 2.294118 | 2.705882 | 16.408324 | 9.847863 | 2.424413 | -2.299849 | 2.203215 | -2.556974 | 5.781817 | -0.160863 | 2.681451 | 2.848474 | 364.048378 | 13.052042 | 10.050854 | 10.050854 | 7.858896 | 5.545398 | 5.545398 | 4.719073 | 4.719073 | 2.723901 | 2.723901 | 1.739853 | 1.739853 | -1.4 | 5,446.02734 | 13.664103 | 5.287055 | 3.2759 | 99.869629 | 20.930701 | 0 | 5.601051 | 0 | 0 | 5.969305 | 0 | 9.778516 | 0 | 0 | 13.847474 | 12.338728 | 24.353434 | 6.32732 | 15.007592 | 5.969305 | 0 | 9.967957 | 11.651574 | 38.332009 | 0 | 18.218092 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 37.793209 | 11.215359 | 5.917906 | 25.962224 | 12.524164 | 0 | 0 | 0 | 112.23 | 17.612197 | 9.901065 | 0 | 12.338728 | 12.11475 | 0 | 12.524164 | 0 | 13.847474 | 9.967957 | 10.840195 | 0 | 0 | 17.757561 | 19.355752 | 4.394124 | -1.085285 | -0.816389 | 3.286443 | 3.857794 | 0 | 0.636364 | 17 | 5 | 6 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 4 | 6 | 6 | 0 | 0 | 0 | 1 | 0.1413 | 62.3077 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 1 | 1 | 1 | 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 | 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 | CC(C)CC(C(CC1=CN=CN1)(C(=O)O)O)N |
3,904 | 10.354012 | 10.354012 | 0.083303 | -0.837287 | 0.305723 | 338.488 | 304.216 | 338.24571 | 138 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.791667 | 1.291667 | 1.833333 | 16.365301 | 10.069313 | 2.010016 | -2.042383 | 2.08841 | -2.032222 | 5.660464 | -0.136702 | 2.533028 | 3.701351 | 385.100087 | 18.045759 | 14.939759 | 14.939759 | 11.557749 | 9.154619 | 9.154619 | 6.131805 | 6.131805 | 3.74383 | 3.74383 | 2.301798 | 2.301798 | -1.39 | 129,546.639312 | 22.61 | 16.467163 | 16.971634 | 146.148565 | 15.319582 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 81.904788 | 19.262465 | 6.420822 | 12.207933 | 20.114119 | 5.969305 | 0 | 0 | 0 | 83.339886 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 33.49682 | 4.794537 | 0 | 71.131953 | 36.456121 | 0 | 0 | 0 | 77.76 | 18.177238 | 15.007592 | 0 | 6.420822 | 12.841643 | 12.841643 | 32.104108 | 24.30408 | 12.15204 | 6.923737 | 5.106527 | 0 | 0 | 10.354012 | 27.929377 | 0 | -0.837287 | 0 | 18.681443 | 2.205788 | 0 | 0.65 | 24 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 15 | 0 | 0 | 0 | 0 | 4.3823 | 98.9134 | 1 | 2 | 2 | 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 | 4 | 0 | CCCCCCCCC(C=CC=CC=CC(CCCC(=O)O)O)O |
3,905 | 12.64125 | 12.64125 | 0.054185 | -1.280549 | 0.04445 | 625.785 | 578.409 | 625.303301 | 242 | 0 | 0.322471 | -0.48123 | 0.48123 | 0.322471 | 0.860465 | 1.581395 | 2.232558 | 32.166622 | 10.0882 | 2.254193 | -2.230805 | 2.215675 | -2.495532 | 7.997174 | -0.138964 | 2.94934 | 5.378168 | 981.923581 | 32.459608 | 24.729179 | 25.545676 | 20.471341 | 14.410853 | 15.459608 | 9.767153 | 10.978151 | 5.973643 | 7.355628 | 3.538244 | 4.747689 | -3.42 | 775,499,792.709827 | 39.58 | 25.11174 | 22.80346 | 257.111431 | 36.793354 | 18.628438 | 0 | 11.814359 | 0 | 17.907916 | 23.972686 | 0 | 0 | 11.761885 | 68.373541 | 38.52493 | 23.844435 | 6.103966 | 44.398795 | 41.48416 | 0 | 10.633577 | 5.733667 | 94.56954 | 12.29761 | 48.608161 | 0 | 0 | 16.367245 | 0 | 0 | 11.761885 | 85.883581 | 23.972686 | 0 | 71.131953 | 48.608161 | 0 | 0 | 0 | 216.35 | 59.704618 | 29.079213 | 0 | 37.856962 | 0 | 24.603528 | 19.262465 | 18.22806 | 18.22806 | 29.709355 | 21.05325 | 0 | 1.126249 | 57.766562 | 41.595793 | 5.432223 | -5.007426 | -2.446002 | 19.538261 | 1.49434 | 0 | 0.566667 | 43 | 8 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 7 | 13 | 25 | 0 | 0 | 0 | 0 | 2.7769 | 166.48 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
3,906 | 11.867722 | 11.867722 | 0.034706 | -1.160465 | 0.097716 | 496.67 | 456.35 | 496.260708 | 192 | 0 | 0.32247 | -0.48123 | 0.48123 | 0.32247 | 0.970588 | 1.705882 | 2.382353 | 32.166621 | 10.088276 | 2.208631 | -2.206426 | 2.208965 | -2.441275 | 7.997139 | -0.137923 | 2.788786 | 4.702254 | 705.519437 | 25.606237 | 19.973905 | 20.790402 | 16.272963 | 11.689846 | 12.738601 | 7.770141 | 8.981139 | 4.671995 | 6.079763 | 2.769798 | 3.910796 | -2.36 | 13,257,115.103119 | 31.64 | 21.191894 | 19.140304 | 206.61958 | 26.370038 | 6.544756 | 0 | 5.90718 | 0 | 11.938611 | 14.383612 | 0 | 0 | 11.761885 | 68.373541 | 32.104108 | 17.423613 | 12.145807 | 29.703194 | 29.607675 | 0 | 5.316789 | 5.733667 | 75.686055 | 12.29761 | 48.608161 | 0 | 0 | 11.050456 | 0 | 0 | 11.761885 | 62.858728 | 14.383612 | 0 | 58.29031 | 48.608161 | 0 | 0 | 0 | 149.95 | 41.786292 | 19.490139 | 0 | 12.173675 | 12.841643 | 12.841643 | 31.02435 | 12.15204 | 24.30408 | 24.392566 | 15.946722 | 0 | 1.263501 | 33.156071 | 29.761946 | 5.822052 | -2.491921 | -0.930581 | 21.073582 | 1.678684 | 0 | 0.56 | 34 | 6 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 5 | 9 | 20 | 0 | 0 | 0 | 0 | 3.4273 | 137.6795 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N |
3,907 | 10.893972 | 10.893972 | 0.009377 | -1.087923 | 0.142587 | 439.618 | 402.322 | 439.239244 | 170 | 0 | 0.320833 | -0.48123 | 0.48123 | 0.320833 | 1 | 1.733333 | 2.4 | 32.166621 | 10.088297 | 2.200736 | -2.198203 | 2.208377 | -2.339946 | 7.997123 | -0.138181 | 2.696935 | 4.507687 | 586.142537 | 22.614673 | 17.85855 | 18.675046 | 14.379117 | 10.528615 | 11.57737 | 6.996836 | 8.207834 | 4.238578 | 5.646346 | 2.471576 | 3.603776 | -1.83 | 2,097,031.491308 | 28.17 | 19.152412 | 17.064617 | 184.178312 | 21.05325 | 6.041841 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 11.761885 | 68.373541 | 32.104108 | 17.423613 | 6.103966 | 24.908657 | 23.700496 | 0 | 0 | 5.733667 | 75.686055 | 5.752854 | 48.608161 | 0 | 0 | 5.733667 | 0 | 0 | 11.761885 | 50.406792 | 9.589074 | 0 | 58.29031 | 48.608161 | 0 | 0 | 0 | 120.85 | 24.084418 | 14.695602 | 0 | 17.423613 | 12.841643 | 12.841643 | 31.02435 | 12.15204 | 18.22806 | 25.151798 | 15.946722 | 0 | 1.256674 | 21.529479 | 27.637005 | 5.540528 | -1.829111 | -1.008683 | 21.347024 | 2.19375 | 0 | 0.565217 | 30 | 5 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 4 | 7 | 18 | 0 | 0 | 0 | 0 | 4.3111 | 124.6698 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N |
3,908 | 12.751823 | 12.751823 | 0.030999 | -0.818447 | 0.111508 | 426.562 | 388.258 | 426.295454 | 172 | 0 | 0.242736 | -0.370153 | 0.370153 | 0.242736 | 0.9 | 1.4 | 1.833333 | 16.163667 | 9.994398 | 2.279077 | -2.254051 | 2.093003 | -2.550566 | 5.920527 | -0.132535 | 2.609481 | 5.103217 | 602.104112 | 23.26722 | 18.734543 | 18.734543 | 13.954504 | 10.342611 | 10.342611 | 8.273361 | 8.273361 | 4.200717 | 4.200717 | 2.90041 | 2.90041 | -2.65 | 1,204,870.520007 | 27.35 | 14.35103 | 12.738621 | 178.54393 | 32.212238 | 18.369842 | 5.959555 | 17.721539 | 0 | 0 | 19.376016 | 0 | 0 | 0 | 27.694949 | 37.519099 | 13.468494 | 6.041841 | 19.178149 | 29.967254 | 0 | 15.950366 | 28.295552 | 78.427495 | 6.544756 | 0 | 0 | 0 | 27.417701 | 0 | 0 | 0 | 54.637533 | 19.178149 | 11.835812 | 60.301972 | 4.992405 | 0 | 0 | 0 | 168.77 | 29.939882 | 19.178149 | 0 | 23.702546 | 38.514203 | 0 | 6.923737 | 0 | 27.694949 | 20.942771 | 11.467335 | 0 | 0 | 52.127783 | 8.03244 | 10.52302 | -0.909493 | -2.256889 | 2.382312 | 9.434161 | 0 | 0.75 | 30 | 7 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 10 | 14 | 0 | 0 | 0 | 0 | -0.1946 | 116.3509 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C |
3,909 | 14.687382 | 14.687382 | 0.039657 | -1.751293 | 0.015135 | 1,209.421 | 1,124.749 | 1,208.645462 | 472 | 0 | 0.24533 | -0.507967 | 0.507967 | 0.24533 | 0.701149 | 1.275862 | 1.850575 | 16.258586 | 9.983409 | 2.398303 | -2.305617 | 2.223695 | -2.612957 | 5.992931 | -0.141751 | 2.330503 | 1.22222 | 3,054.280838 | 63.320322 | 49.781559 | 49.781559 | 41.525426 | 29.498593 | 29.498593 | 22.776884 | 22.776884 | 14.909874 | 14.909874 | 10.505303 | 10.505303 | -9.08 | 27,937,966,330,494,240,000 | 67.051563 | 32.432025 | 20.001979 | 503.668517 | 84.399354 | 60.126079 | 5.959555 | 59.071797 | 0 | 0 | 52.937777 | 4.983979 | 0 | 0 | 58.026784 | 93.031305 | 74.308096 | 12.934202 | 58.158427 | 75.934277 | 0 | 67.702943 | 28.295552 | 159.624291 | 26.241151 | 84.072775 | 0 | 5.749512 | 59.318432 | 0 | 5.749512 | 0 | 175.713971 | 67.207837 | 11.835812 | 102.80609 | 72.244348 | 0 | 10.902925 | 0 | 431.54 | 108.240887 | 58.158427 | 0 | 106.236145 | 41.593455 | 5.516701 | 41.689542 | 45.167156 | 19.913841 | 67.795438 | 11.467335 | 0 | 0 | 155.166668 | 45.878634 | 13.29816 | -7.552275 | 1.581429 | 5.804408 | 8.822976 | 0 | 0.525424 | 87 | 17 | 28 | 0 | 2 | 2 | 2 | 2 | 4 | 14 | 15 | 28 | 32 | 0 | 2 | 2 | 6 | -1.4381 | 320.1101 | 0 | 1 | 1 | 0 | 0 | 3 | 2 | 1 | 0 | 0 | 10 | 10 | 0 | 0 | 1 | 3 | 11 | 2 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6 |
3,910 | 9.984928 | 9.984928 | 0.340188 | 0.340188 | 0.837738 | 283.415 | 258.215 | 283.193614 | 112 | 0 | 0.115392 | -0.507956 | 0.507956 | 0.115392 | 1.333333 | 2.238095 | 3.095238 | 16.254705 | 9.521032 | 2.529713 | -2.586687 | 2.55584 | -2.603473 | 5.448034 | -0.005172 | 2.506628 | 1.830585 | 566.684823 | 14.449383 | 12.72249 | 12.72249 | 10.243149 | 8.417957 | 8.417957 | 7.154947 | 7.154947 | 6.298917 | 6.298917 | 5.465041 | 5.465041 | -1.28 | 102,536.122842 | 13.387576 | 4.876114 | 1.882901 | 127.022622 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 6.578936 | 24.98403 | 61.405586 | 18.001588 | 0 | 5.106527 | 0 | 0 | 4.89991 | 5.917906 | 49.981761 | 13.089513 | 41.98096 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 29.137791 | 11.835812 | 5.917906 | 43.231011 | 30.854057 | 0 | 0 | 0 | 23.47 | 0 | 5.106527 | 0 | 0 | 17.206343 | 18.883484 | 49.775768 | 0 | 6.066367 | 29.6876 | 0 | 0 | 0 | 2.649835 | 9.984928 | 3.290573 | 1.216361 | 6.78707 | 9.84248 | 6.145419 | 0 | 0.578947 | 21 | 1 | 2 | 2 | 1 | 3 | 1 | 0 | 1 | 2 | 1 | 2 | 2 | 1 | 1 | 2 | 4 | 3.6366 | 85.6218 | 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 | 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 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O |
3,911 | 4.725833 | 4.725833 | 0.374074 | 0.374074 | 0.696252 | 204.298 | 192.202 | 204.072119 | 72 | 0 | 0.159539 | -0.348133 | 0.348133 | 0.159539 | 1.285714 | 2.142857 | 2.928571 | 32.166591 | 10.089784 | 2.292174 | -2.118717 | 2.312907 | -2.212866 | 8.137068 | 0.463947 | 2.778118 | 1.865634 | 360.810098 | 9.380469 | 7.888097 | 8.704594 | 6.932653 | 4.938274 | 5.923873 | 3.632632 | 4.694704 | 2.706832 | 3.715338 | 1.960375 | 3.004795 | -0.96 | 4,244.963988 | 8.356702 | 3.314921 | 1.319603 | 88.022718 | 4.89991 | 0 | 5.167652 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 42.09372 | 5.563451 | 18.842366 | 6.041841 | 0 | 16.929537 | 0 | 4.89991 | 4.992405 | 6.041841 | 18.842366 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 28.909928 | 0 | 0 | 11.605292 | 35.32424 | 0 | 0 | 0 | 15.6 | 0 | 0 | 0 | 0 | 6.041841 | 6.544756 | 23.028713 | 0 | 11.761885 | 35.231745 | 4.992405 | 0 | 1.887306 | 7.117037 | 1.248938 | 1.342593 | 1.208674 | 10.946266 | 0 | 2.249187 | 0 | 0.363636 | 14 | 0 | 2 | 0 | 2 | 2 | 1 | 0 | 1 | 3 | 0 | 3 | 1 | 0 | 1 | 1 | 3 | 2.1461 | 60.649 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CSC2=NC(CN21)C3=CC=CC=C3 |
3,912 | 11.873786 | 11.873786 | 0.028462 | -0.570025 | 0.873971 | 291.391 | 266.191 | 291.183444 | 116 | 0 | 0.162799 | -0.490534 | 0.490534 | 0.162799 | 1.333333 | 2.095238 | 2.809524 | 16.489752 | 9.899145 | 2.204988 | -2.235545 | 2.290828 | -2.420695 | 5.985809 | 0.095687 | 2.424987 | 1.947231 | 505.246951 | 15.457819 | 13.108645 | 13.108645 | 9.865992 | 7.576296 | 7.576296 | 6.654721 | 6.654721 | 3.563303 | 3.563303 | 2.449272 | 2.449272 | -1.39 | 41,346.032295 | 15.988744 | 6.582461 | 4.545154 | 126.059098 | 15.160179 | 18.46036 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 39.679222 | 29.631406 | 0 | 14.637928 | 5.783245 | 0 | 5.316789 | 0 | 51.676568 | 13.151638 | 29.326004 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 35.684302 | 6.420822 | 0 | 49.534295 | 18.199101 | 0 | 0 | 0 | 58.56 | 6.103966 | 9.901065 | 0 | 17.929052 | 12.965578 | 29.718058 | 0 | 0 | 18.199101 | 26.088 | 4.736863 | 5.737531 | 0 | 11.873786 | 13.218621 | 1.740785 | 0.923154 | 5.583121 | 1.79357 | 6.879432 | 0 | 0.588235 | 21 | 2 | 4 | 1 | 0 | 1 | 1 | 0 | 1 | 4 | 2 | 4 | 5 | 0 | 0 | 0 | 2 | 2.3334 | 82.968 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 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 | 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(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O |
3,913 | 13.334976 | 13.334976 | 0.013056 | -0.850247 | 0.764577 | 420.528 | 391.296 | 420.221306 | 162 | 0 | 0.313995 | -0.480566 | 0.480566 | 0.313995 | 1.064516 | 1.709677 | 2.258065 | 19.142145 | 9.648559 | 2.49533 | -2.483952 | 2.442837 | -2.558836 | 5.817492 | -0.148833 | 2.798257 | 1.467648 | 961.151527 | 22.062267 | 17.928454 | 17.928454 | 14.909486 | 11.114456 | 11.114456 | 9.220491 | 9.220491 | 7.749433 | 7.749433 | 5.796964 | 5.796964 | -2.71 | 11,375,518.456821 | 21.519337 | 8.434242 | 3.742717 | 182.859729 | 10.006437 | 5.817221 | 0 | 0 | 0 | 5.969305 | 4.794537 | 4.390415 | 5.261892 | 0 | 49.388307 | 67.826408 | 12.586597 | 16.899202 | 14.29148 | 5.969305 | 5.261892 | 4.89991 | 5.917906 | 55.899667 | 13.089513 | 71.541427 | 0 | 6.069221 | 0 | 4.390415 | 0 | 0 | 35.107096 | 15.624518 | 23.06624 | 50.154748 | 54.597304 | 0 | 0 | 0 | 64.33 | 16.799286 | 19.553371 | 0 | 11.735127 | 12.462662 | 49.899702 | 12.132734 | 12.132734 | 37.255573 | 10.969131 | 0 | 13.334976 | 0 | 14.825011 | 20.110098 | 0.380709 | -1.038555 | 18.831375 | 3.859499 | 3.53022 | 0 | 0.461538 | 31 | 1 | 4 | 1 | 1 | 2 | 2 | 0 | 2 | 3 | 1 | 5 | 4 | 1 | 1 | 2 | 4 | 4.89408 | 117.0568 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F |
3,914 | 5.441956 | 5.441956 | 0.569636 | 0.569636 | 0.802702 | 328.481 | 304.289 | 328.160934 | 122 | 0 | 0.120521 | -0.496686 | 0.496686 | 0.120521 | 1.086957 | 1.826087 | 2.565217 | 32.166581 | 10.095099 | 2.246064 | -2.349114 | 2.487103 | -2.311936 | 7.993771 | 0.342432 | 2.532065 | 1.987094 | 686.819872 | 16.396977 | 14.243939 | 15.060436 | 11.079719 | 7.953948 | 8.770445 | 6.381462 | 7.465239 | 4.003937 | 5.134206 | 3.12554 | 4.201647 | -1.65 | 180,293.18001 | 16.216344 | 6.850696 | 3.483769 | 142.793584 | 14.536682 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30.818356 | 44.278718 | 28.946847 | 18.48457 | 4.736863 | 23.136657 | 0 | 4.89991 | 5.917906 | 16.714704 | 39.194564 | 42.464569 | 0 | 5.749512 | 9.636773 | 11.374773 | 5.749512 | 11.761885 | 39.194564 | 0 | 5.917906 | 6.923737 | 52.255536 | 0 | 0 | 0 | 15.71 | 0 | 0 | 0 | 0 | 5.917906 | 18.839025 | 21.16574 | 7.109798 | 17.828252 | 67.217103 | 4.736863 | 5.441956 | 1.83879 | 7.308661 | 0 | 2.543996 | 1.480742 | 15.013988 | 0 | 4.380198 | 5.99167 | 0.368421 | 23 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 0 | 4 | 5 | 0 | 0 | 0 | 3 | 4.4956 | 98.283 | 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 | 2 | 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 | 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 | CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C |
3,915 | 9.49537 | 9.49537 | 0.207755 | -0.827315 | 0.502106 | 183.207 | 170.103 | 183.089543 | 72 | 0 | 0.157262 | -0.50426 | 0.50426 | 0.157262 | 1.230769 | 1.846154 | 2.307692 | 16.303609 | 10.038271 | 2.130641 | -2.144351 | 2.278192 | -2.237248 | 5.409026 | 0.152678 | 2.081316 | 2.966828 | 298.91133 | 10.008072 | 7.305742 | 7.305742 | 6.019745 | 3.976138 | 3.976138 | 3.052106 | 3.052106 | 1.839021 | 1.839021 | 1.027993 | 1.027993 | -1.26 | 703.484942 | 9.825179 | 3.635895 | 2.105391 | 76.248821 | 21.05325 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 24.619923 | 6.041841 | 6.103966 | 15.319582 | 0 | 0 | 0 | 5.733667 | 19.069544 | 0 | 23.762553 | 0 | 11.499024 | 5.733667 | 0 | 11.499024 | 0 | 21.361423 | 0 | 0 | 18.591155 | 18.199101 | 0 | 0 | 0 | 86.71 | 12.145807 | 5.106527 | 0 | 11.499024 | 5.563451 | 0 | 18.199101 | 6.923737 | 0 | 0 | 15.946722 | 0 | 0 | 0 | 27.625419 | 5.95296 | -0.460348 | 3.714669 | -0.827315 | 1.661281 | 0 | 0.333333 | 13 | 5 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 4 | 2 | 0 | 0 | 0 | 1 | 0.4784 | 48.3808 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C(C1=CC(=C(C=C1)O)O)O)N |
3,916 | 9.913962 | 9.913962 | 0.376736 | 0.376736 | 0.771814 | 257.377 | 234.193 | 257.177964 | 102 | 0 | 0.115392 | -0.507956 | 0.507956 | 0.115392 | 1.263158 | 2.157895 | 3.052632 | 16.254703 | 9.522023 | 2.524622 | -2.580809 | 2.553131 | -2.59298 | 5.446923 | 0.002738 | 2.434132 | 1.904867 | 511.983571 | 13.035169 | 11.730926 | 11.730926 | 9.205144 | 7.732446 | 7.732446 | 6.851944 | 6.851944 | 6.097939 | 6.097939 | 5.184726 | 5.184726 | -1.02 | 37,198.406868 | 11.777527 | 3.986483 | 1.525348 | 114.98234 | 10.006437 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.90801 | 68.453258 | 11.456831 | 0 | 5.106527 | 0 | 0 | 4.89991 | 5.917906 | 49.981761 | 13.592428 | 29.326004 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 29.640706 | 11.835812 | 5.917906 | 43.231011 | 18.199101 | 0 | 0 | 0 | 23.47 | 0 | 5.106527 | 0 | 0 | 11.164502 | 11.959747 | 56.196589 | 0 | 6.066367 | 24.080316 | 0 | 0 | 0 | 2.587335 | 9.913962 | 3.357338 | 1.26771 | 6.845868 | 7.925743 | 1.218515 | 2.300196 | 0.647059 | 19 | 1 | 2 | 2 | 1 | 3 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 1 | 1 | 2 | 4 | 3.0804 | 76.4818 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O |
3,917 | 12.789501 | 12.789501 | 0.256019 | -0.582778 | 0.464571 | 220.203 | 211.131 | 220.064806 | 82 | 0 | 0.210324 | -0.493547 | 0.493547 | 0.210324 | 1.5625 | 2.25 | 2.75 | 19.142143 | 10.188618 | 2.100692 | -2.053403 | 2.12362 | -2.068715 | 5.974863 | -0.112926 | 2.171908 | 2.980455 | 489.003084 | 12.129392 | 8.490041 | 8.490041 | 7.540913 | 4.411687 | 4.411687 | 3.026944 | 3.026944 | 1.788026 | 1.788026 | 1.063867 | 1.063867 | -2.35 | 3,040.67132 | 11.72326 | 4.936109 | 2.819093 | 91.630244 | 10.423316 | 11.886442 | 11.356349 | 5.8831 | 0 | 0 | 4.794537 | 4.390415 | 5.261892 | 0 | 6.066367 | 18.199101 | 12.611123 | 0 | 14.29148 | 11.470631 | 5.261892 | 0 | 0 | 6.923737 | 5.316789 | 41.538893 | 0 | 6.069221 | 5.316789 | 10.077801 | 0 | 0 | 10.889772 | 4.794537 | 17.148334 | 6.923737 | 35.721672 | 0 | 0 | 0 | 73.12 | 23.05667 | 14.29148 | 0 | 5.687386 | 0 | 12.990104 | 18.199101 | 6.069221 | 0 | 5.316789 | 5.261892 | 12.789501 | 0 | 10.919136 | 20.39 | -0.142814 | -1.635522 | 6.858241 | 0 | 1.154792 | 0 | 0.090909 | 16 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 5 | 3 | 0 | 0 | 0 | 1 | 2.11978 | 55.9715 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 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 | 0 | CC(=O)C(=C(NC1=CC(=CC=C1)F)O)C#N |
3,918 | 11.933675 | 11.933675 | 0.186134 | -4.792069 | 0.504968 | 286.209 | 277.137 | 286.056527 | 106 | 0 | 0.572596 | -0.493547 | 0.572596 | 0.493547 | 1.35 | 1.9 | 2.3 | 19.42244 | 10.187882 | 2.304581 | -2.099446 | 2.239365 | -2.165841 | 5.974938 | -0.274192 | 2.297996 | 2.859726 | 571.095723 | 15.336499 | 10.154218 | 10.154218 | 9.225364 | 5.1979 | 5.1979 | 3.588777 | 3.588777 | 2.051303 | 2.051303 | 1.237573 | 1.237573 | -2.69 | 15,433.34186 | 15.36777 | 5.96788 | 4.529109 | 111.439802 | 15.160179 | 11.818733 | 11.356349 | 5.8831 | 0 | 6.362359 | 4.794537 | 0 | 5.261892 | 13.171245 | 0 | 24.265468 | 12.611123 | 0 | 27.809173 | 11.470631 | 5.261892 | 0 | 0 | 13.286096 | 5.316789 | 35.721672 | 0 | 11.818733 | 10.053652 | 18.858631 | 5.749512 | 0 | 17.252131 | 4.794537 | 11.331113 | 6.923737 | 35.721672 | 0 | 0 | 0 | 82.35 | 29.35132 | 23.07231 | 0 | 5.687386 | 0 | 19.056471 | 18.201955 | 0 | 0 | 10.053652 | 5.261892 | 39.460779 | 0 | 10.992076 | 20.464672 | -0.299405 | -1.752214 | 5.915524 | -4.792069 | 1.093971 | 0 | 0.166667 | 20 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 2 | 8 | 4 | 0 | 0 | 0 | 1 | 2.87928 | 62.6965 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 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 | 0 | CC(=O)C(=C(NC1=CC=C(C=C1)OC(F)(F)F)O)C#N |
3,919 | 11.057159 | 11.057159 | 0.308449 | -0.496649 | 0.491747 | 360.005 | 351.941 | 357.895252 | 88 | 0 | 0.210354 | -0.493547 | 0.493547 | 0.210354 | 1.470588 | 2.117647 | 2.647059 | 79.919762 | 10.189485 | 2.114535 | -2.083375 | 2.268515 | -2.072178 | 9.105962 | -0.112926 | 2.23532 | 3.106311 | 532.763235 | 12.999636 | 8.790655 | 11.962648 | 7.951596 | 4.517336 | 6.103333 | 3.140765 | 4.910777 | 1.882147 | 3.0669 | 1.081762 | 1.788598 | -1.32 | 4,613.699922 | 13.743776 | 5.844935 | 3.579106 | 115.199804 | 10.423316 | 6.069221 | 11.356349 | 5.8831 | 0 | 0 | 4.794537 | 0 | 5.261892 | 0 | 15.929944 | 34.129045 | 15.869176 | 5.687386 | 9.901065 | 43.330519 | 5.261892 | 0 | 0 | 6.923737 | 5.316789 | 38.600744 | 0 | 6.069221 | 5.316789 | 5.687386 | 0 | 31.859888 | 10.889772 | 4.794537 | 11.331113 | 6.923737 | 38.600744 | 0 | 0 | 0 | 73.12 | 11.666345 | 9.901065 | 0 | 5.573105 | 10.160106 | 4.47272 | 6.923737 | 18.201955 | 6.066367 | 37.176676 | 5.261892 | 1.505023 | 6.560927 | 11.057159 | 20.954565 | 0.238658 | -0.956093 | 6.925071 | 0 | 1.21469 | 0 | 0.090909 | 17 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 6 | 3 | 0 | 0 | 0 | 1 | 3.50568 | 71.4135 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 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 | 0 | CC(=O)C(=C(NC1=C(C=CC(=C1)Br)Br)O)C#N |
3,920 | 11.154529 | 11.154529 | 0.047801 | -0.923297 | 0.781257 | 363.501 | 334.269 | 363.219829 | 142 | 0 | 0.336759 | -0.477599 | 0.477599 | 0.336759 | 0.925926 | 1.518519 | 2 | 16.365607 | 9.617772 | 2.49059 | -2.42522 | 2.557813 | -2.342225 | 5.866741 | 0.069609 | 3.40449 | 1.838752 | 918.142514 | 19.61252 | 17.017854 | 17.017854 | 12.566951 | 9.927809 | 9.927809 | 9.799854 | 9.799854 | 6.96409 | 6.96409 | 4.829611 | 4.829611 | -2.16 | 1,599,184.228366 | 18.214851 | 5.668455 | 2.790139 | 161.396486 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.983979 | 4.794537 | 0 | 0 | 39.827683 | 77.823545 | 11.611834 | 11.257379 | 9.901065 | 5.969305 | 0 | 4.983979 | 0 | 76.546944 | 0 | 63.973497 | 0 | 0 | 0 | 0 | 0 | 0 | 16.059811 | 16.244971 | 6.923737 | 91.683958 | 30.462312 | 0 | 0 | 0 | 50.19 | 5.969305 | 4.794537 | 0 | 21.808423 | 0 | 18.535571 | 41.292293 | 6.066367 | 6.066367 | 51.735399 | 5.106527 | 0 | 0 | 15.702325 | 9.154385 | 7.285971 | -0.923297 | 8.456921 | 6.076838 | 11.663524 | 0 | 0.5 | 27 | 1 | 3 | 2 | 0 | 2 | 1 | 1 | 2 | 2 | 1 | 3 | 3 | 1 | 0 | 1 | 4 | 5.51712 | 107.6753 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(C=C1C3(CC3)C4=NC=C(C=C4)C(=O)O)C(CCC2(C)C)(C)C |
3,921 | 12.259054 | 12.259054 | 0.108363 | -0.430644 | 0.463307 | 338.403 | 316.227 | 338.151809 | 130 | 0 | 0.185357 | -0.507966 | 0.507966 | 0.185357 | 1.16 | 1.8 | 2.36 | 16.466314 | 9.829156 | 2.217042 | -2.226861 | 2.368809 | -2.131962 | 6.06567 | 0.104293 | 2.599219 | 2.400175 | 814.534848 | 18.61252 | 14.614183 | 14.614183 | 11.779224 | 7.847385 | 7.847385 | 6.281578 | 6.281578 | 4.118614 | 4.118614 | 2.406286 | 2.406286 | -3.01 | 287,837.525774 | 18.330409 | 7.259985 | 4.095694 | 147.257305 | 14.949918 | 17.248535 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 6.578936 | 19.923495 | 42.483876 | 28.171712 | 7.109798 | 19.744455 | 11.859265 | 0 | 0 | 0 | 19.262465 | 7.109798 | 71.819533 | 0 | 17.248535 | 4.736863 | 0 | 17.248535 | 0 | 23.106097 | 5.41499 | 0 | 35.332366 | 55.129178 | 0 | 6.07602 | 0 | 66.76 | 5.41499 | 15.007592 | 0 | 17.282269 | 22.439866 | 0 | 31.384919 | 30.351141 | 13.847474 | 6.578936 | 4.736863 | 5.299766 | 0 | 12.259054 | 19.54574 | 1.412713 | 0.496593 | 9.367263 | 4.839013 | 7.690349 | 1.506175 | 0.190476 | 25 | 2 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 2 | 4 | 6 | 0 | 0 | 0 | 2 | 4.4661 | 99.3531 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O |
3,922 | 11.913152 | 11.913152 | 0.098241 | 0.098241 | 0.788917 | 235.351 | 212.167 | 235.18049 | 94 | 0 | 0.279071 | -0.327605 | 0.327605 | 0.279071 | 1.176471 | 1.705882 | 2.176471 | 16.150138 | 10.099693 | 2.119892 | -2.160747 | 2.182901 | -3.120047 | 5.925182 | -0.887537 | 2.307846 | 2.680268 | 363.558642 | 12.836499 | 11.261619 | 11.261619 | 8.078917 | 6.276568 | 6.276568 | 4.448869 | 4.448869 | 3.156102 | 3.156102 | 1.922303 | 1.922303 | -1.35 | 5,511.135253 | 13.713898 | 6.401221 | 3.858201 | 103.822158 | 10.216698 | 0 | 6.544756 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 18.199101 | 38.821852 | 5.687386 | 13.089513 | 9.694447 | 11.594566 | 0 | 0 | 0 | 27.694949 | 24.951058 | 29.326004 | 0 | 0 | 10.216698 | 5.687386 | 0 | 0 | 25.541449 | 4.794537 | 13.847474 | 24.974377 | 18.199101 | 0 | 0 | 0 | 33.54 | 0 | 4.794537 | 0 | 5.90718 | 6.544756 | 29.903802 | 4.89991 | 0 | 32.046576 | 19.164263 | 0 | 0 | 0 | 13.212909 | 3.017824 | 3.198935 | 0.098241 | 6.051313 | 0 | 10.754111 | 0 | 0.5 | 17 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 2 | 3 | 5 | 0 | 0 | 0 | 1 | 1.16664 | 71.4574 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C |
3,923 | 12.282457 | 12.282457 | 0.113843 | 0.113843 | 0.785032 | 263.405 | 236.189 | 263.21179 | 106 | 0 | 0.279148 | -0.320696 | 0.320696 | 0.279148 | 1.052632 | 1.526316 | 1.947368 | 16.150632 | 10.098206 | 2.245912 | -2.345772 | 2.193037 | -2.515115 | 5.927069 | -0.915149 | 2.405336 | 2.80502 | 407.860453 | 14.466255 | 12.91594 | 12.91594 | 8.975493 | 7.187926 | 7.187926 | 5.263423 | 5.263423 | 4.237023 | 4.237023 | 2.501442 | 2.501442 | -1.35 | 13,594.960812 | 15.706657 | 6.711337 | 3.803895 | 116.762014 | 9.799819 | 0 | 6.544756 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 18.199101 | 45.745589 | 5.687386 | 19.634269 | 9.277568 | 11.594566 | 0 | 0 | 0 | 34.618686 | 31.495814 | 29.326004 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 36.569236 | 4.794537 | 13.847474 | 31.898115 | 18.199101 | 0 | 0 | 0 | 29.1 | 0 | 4.794537 | 0 | 5.90718 | 6.544756 | 40.931589 | 0 | 0 | 32.046576 | 26.088 | 0 | 0.84401 | 0 | 12.282457 | 3.08213 | 3.209074 | 0.113843 | 6.082518 | 0 | 14.052635 | 0 | 0.5625 | 19 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 3 | 6 | 0 | 0 | 0 | 1 | 3.11844 | 81.2961 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC[N+](CC)(CC)CC(=O)NC1=C(C=CC=C1C)C |
3,924 | 13.470293 | 13.470293 | 0.029896 | -0.252596 | 0.414056 | 491.626 | 456.346 | 491.274819 | 190 | 0 | 0.238068 | -0.324485 | 0.324485 | 0.238068 | 0.805556 | 1.305556 | 1.833333 | 19.143523 | 9.87124 | 2.204772 | -2.342257 | 2.296503 | -2.483434 | 5.932981 | -0.117288 | 2.866549 | 1.252354 | 1,074.11053 | 25.492989 | 21.143662 | 21.143662 | 17.38505 | 12.705359 | 12.705359 | 9.730691 | 9.730691 | 7.089558 | 7.089558 | 4.999656 | 4.999656 | -3.09 | 121,473,784.355496 | 25.986673 | 12.239105 | 6.987028 | 212.481188 | 10.216698 | 11.634442 | 0 | 5.90718 | 0 | 0 | 9.694447 | 8.78083 | 0 | 0 | 42.464569 | 79.753148 | 37.784318 | 6.544756 | 13.575367 | 11.594566 | 0 | 9.799819 | 0 | 32.607024 | 44.585327 | 100.618285 | 0 | 0 | 5.316789 | 14.468216 | 0 | 0 | 54.975538 | 4.794537 | 25.481916 | 41.013355 | 66.730038 | 0 | 0 | 0 | 35.58 | 0 | 13.575367 | 0 | 23.459527 | 6.544756 | 73.506618 | 24.265468 | 0 | 56.312044 | 15.116608 | 0 | 26.940586 | 0 | 17.25626 | 3.080636 | 5.156439 | -0.37707 | 19.276083 | 1.877112 | 8.95662 | 0 | 0.366667 | 36 | 1 | 4 | 0 | 1 | 1 | 3 | 0 | 3 | 3 | 1 | 6 | 9 | 0 | 1 | 1 | 4 | 5.75004 | 141.3027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F |
3,925 | 12.196923 | 12.196923 | 0.087066 | -0.947348 | 0.255941 | 380.525 | 344.237 | 380.256274 | 154 | 0 | 0.327476 | -0.478082 | 0.478082 | 0.327476 | 1.296296 | 2.037037 | 2.703704 | 16.364693 | 9.878674 | 2.389 | -2.184871 | 2.340921 | -2.192862 | 5.842444 | -0.131036 | 2.865662 | 2.473937 | 510.832526 | 20.23384 | 16.718251 | 16.718251 | 12.845443 | 10.313103 | 10.313103 | 7.882042 | 7.882042 | 5.378967 | 5.378967 | 3.820615 | 3.820615 | -1.46 | 640,438.102198 | 23.579154 | 12.842583 | 9.337816 | 162.723744 | 15.319582 | 5.783245 | 0 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 57.758821 | 31.601193 | 24.332654 | 12.207933 | 24.908657 | 11.75255 | 0 | 0 | 17.753718 | 83.842802 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 39.280065 | 9.589074 | 17.753718 | 71.634869 | 24.30408 | 0 | 0 | 0 | 94.83 | 18.177238 | 19.802129 | 0 | 24.039879 | 25.180371 | 38.180128 | 0 | 12.15204 | 6.07602 | 13.847474 | 5.106527 | 0 | 0 | 22.618369 | 28.993956 | 0 | -0.840406 | 0 | 12.430062 | 4.298019 | 0 | 0.727273 | 27 | 3 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 3 | 5 | 13 | 1 | 0 | 1 | 1 | 3.8872 | 106.3074 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCC(C)CC(C=CC1C(CC(=O)C1CCCCC=CC(=O)O)O)O |
3,926 | 12.848494 | 12.848494 | 0.22304 | -1.41903 | 0.370344 | 406.545 | 372.273 | 406.213758 | 158 | 0 | 0.237259 | -0.391174 | 0.391174 | 0.237259 | 1.296296 | 1.962963 | 2.518519 | 32.166525 | 9.91545 | 2.48092 | -2.436862 | 2.300901 | -2.652535 | 7.986427 | -0.210632 | 2.986507 | 2.0941 | 494.472306 | 20.3006 | 16.485392 | 17.301889 | 12.704815 | 9.618716 | 10.906617 | 7.797319 | 8.73334 | 5.655839 | 6.510416 | 4.132293 | 4.81155 | -0.42 | 784,871.983259 | 22.864807 | 9.865355 | 5.144545 | 164.816413 | 30.479761 | 29.851864 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 11.761885 | 13.344559 | 38.986728 | 6.544756 | 18.187648 | 29.95751 | 17.669065 | 0 | 10.216698 | 5.917906 | 81.149451 | 19.848198 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 99.120909 | 9.5314 | 5.917906 | 33.109939 | 0 | 0 | 0 | 0 | 122.49 | 41.997671 | 25.220647 | 0 | 11.949021 | 5.917906 | 25.807221 | 18.685622 | 6.255769 | 11.947582 | 12.240526 | 4.736863 | 5.718679 | 1.19694 | 14.85863 | 43.533395 | -0.754962 | 0.244656 | -1.196001 | -1.495923 | 4.484754 | 1.909831 | 0.944444 | 27 | 5 | 8 | 0 | 2 | 2 | 0 | 0 | 0 | 8 | 5 | 9 | 7 | 0 | 2 | 2 | 2 | -0.857 | 103.2409 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O |
3,927 | 14.447914 | 14.447914 | 0.189438 | -0.538079 | 0.891597 | 337.351 | 317.191 | 337.143784 | 130 | 0 | 0.414317 | -0.442046 | 0.442046 | 0.414317 | 1.375 | 2.125 | 2.791667 | 19.142217 | 10.184585 | 2.324928 | -2.290935 | 2.278239 | -2.364739 | 5.897332 | -0.118847 | 2.943833 | 1.692165 | 633.74858 | 17.104084 | 13.457427 | 13.457427 | 11.541714 | 7.891995 | 7.891995 | 5.788595 | 5.788595 | 4.047468 | 4.047468 | 2.820652 | 2.820652 | -2.35 | 354,672.958099 | 16.505767 | 7.04166 | 3.587168 | 138.854362 | 19.690424 | 11.921187 | 0 | 5.90718 | 0 | 6.09324 | 9.694447 | 9.184952 | 0 | 0 | 0 | 18.199101 | 20.01325 | 37.678049 | 23.453215 | 23.375192 | 0 | 5.316789 | 0 | 13.027704 | 49.192609 | 24.016322 | 0 | 0 | 15.116608 | 20.559725 | 0 | 0 | 57.497176 | 14.268263 | 5.817221 | 6.923737 | 18.199101 | 0 | 0 | 0 | 71.11 | 12.197206 | 13.979489 | 0 | 24.813913 | 37.678049 | 0 | 17.890014 | 12.132734 | 4.89991 | 5.316789 | 9.473726 | 24.904246 | 0 | 26.201736 | 2.608129 | 0.948375 | -0.571372 | 4.715445 | -0.979393 | 4.3395 | 0 | 0.5 | 24 | 1 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 1 | 8 | 4 | 0 | 2 | 2 | 3 | 1.1236 | 85.7307 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F |
3,928 | 10.540788 | 10.540788 | 0.170665 | -0.170665 | 0.340752 | 279.468 | 246.204 | 279.256215 | 116 | 0 | 0.216913 | -0.36968 | 0.36968 | 0.216913 | 0.8 | 1.35 | 1.95 | 16.14602 | 10.088881 | 1.935671 | -1.979295 | 2.073424 | -2.088775 | 5.730689 | -0.117642 | 2.42555 | 3.173766 | 268.591788 | 14.891059 | 13.280281 | 13.280281 | 9.770056 | 8.353119 | 8.353119 | 5.447048 | 5.447048 | 3.37381 | 3.37381 | 2.110658 | 2.110658 | -1.05 | 22,676.463752 | 18.95 | 16.00571 | 16.95 | 125.065474 | 5.733667 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 63.331926 | 38.52493 | 6.420822 | 0 | 4.794537 | 5.90718 | 0 | 0 | 5.733667 | 83.973597 | 0 | 24.30408 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 5.90718 | 4.794537 | 0 | 83.973597 | 24.30408 | 0 | 0 | 0 | 43.09 | 0 | 4.794537 | 0 | 5.90718 | 6.420822 | 19.262465 | 51.366573 | 0 | 0 | 31.227818 | 5.733667 | 0 | 0 | 10.540788 | 0 | 5.093131 | -0.170665 | 0 | 22.963137 | 2.240276 | 0 | 0.722222 | 20 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 14 | 0 | 0 | 0 | 0 | 5.2852 | 88.5524 | 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 | 4 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | CCCCCC=CCC=CCCCCCCCC(=O)N |
3,929 | 10.318565 | 10.318565 | 0.323902 | -0.670665 | 0.318262 | 280.452 | 248.196 | 280.24023 | 116 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.8 | 1.35 | 1.95 | 16.365132 | 10.091065 | 1.951861 | -1.975754 | 2.075464 | -1.928406 | 5.660176 | -0.136653 | 2.42555 | 3.173766 | 266.591788 | 14.891059 | 13.150144 | 13.150144 | 9.770056 | 8.288051 | 8.288051 | 5.374474 | 5.374474 | 3.341276 | 3.341276 | 2.087653 | 2.087653 | -1.05 | 22,676.463752 | 18.95 | 16.00571 | 16.95 | 124.519817 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 63.331926 | 38.52493 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 83.973597 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 83.973597 | 24.30408 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 25.683286 | 44.945751 | 0 | 0 | 31.227818 | 5.106527 | 0 | 0 | 10.318565 | 8.50268 | 0 | -0.670665 | 0 | 22.28135 | 2.234736 | 0 | 0.722222 | 20 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 14 | 0 | 0 | 0 | 0 | 5.8845 | 86.9938 | 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 | 7 | 0 | CCCCCC=CCC=CCCCCCCCC(=O)O |
3,930 | 14.18826 | 14.18826 | 0.100486 | -0.699264 | 0.487162 | 391.474 | 370.306 | 391.168462 | 146 | 0 | 0.24246 | -0.279966 | 0.279966 | 0.24246 | 0.666667 | 1.2 | 1.8 | 16.155684 | 9.721065 | 2.506524 | -2.292569 | 2.483438 | -2.417986 | 6.128698 | -0.122066 | 3.035649 | 1.696389 | 1,119.047913 | 20.390694 | 16.479057 | 16.479057 | 14.777624 | 10.048021 | 10.048021 | 7.639845 | 7.639845 | 5.797904 | 5.797904 | 4.447702 | 4.447702 | -3.79 | 14,842,720.950933 | 18.252034 | 7.559993 | 3.06702 | 175.417275 | 0 | 0 | 0 | 5.90718 | 0 | 0 | 19.662404 | 0 | 0 | 0 | 36.398202 | 71.996567 | 30.474761 | 11.102377 | 4.794537 | 17.281952 | 0 | 9.967957 | 0 | 18.256634 | 4.89991 | 120.340501 | 0 | 0 | 4.89991 | 11.374773 | 0 | 0 | 15.875137 | 23.051171 | 0 | 16.690354 | 103.650146 | 0 | 0 | 0 | 46.09 | 5.41499 | 4.794537 | 0 | 5.90718 | 12.841643 | 28.065127 | 0 | 24.787374 | 77.696315 | 16.034324 | 0 | 0 | 0 | 24.35886 | 0 | 4.397785 | 0.100486 | 26.026684 | 8.366185 | 0 | 0 | 0.115385 | 30 | 0 | 4 | 0 | 1 | 1 | 2 | 2 | 4 | 3 | 0 | 4 | 5 | 0 | 0 | 0 | 5 | 4.8781 | 117.59 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5 |
3,931 | 10.755328 | 10.755328 | 0.200123 | -1.269434 | 0.486216 | 649.968 | 638.88 | 649.782775 | 122 | 0 | 0.153563 | -0.54844 | 0.54844 | 0.153563 | 1.173913 | 1.782609 | 2.304348 | 126.91474 | 10.069685 | 2.130402 | -2.154377 | 2.344262 | -2.427518 | 14.114773 | -0.306976 | 2.4612 | 2.259938 | 728.492115 | 17.1459 | 11.554411 | 18.026905 | 10.773765 | 6.383595 | 9.619842 | 4.733522 | 8.220094 | 2.955493 | 5.422113 | 1.833964 | 4.437981 | -0.34 | 98,209.278051 | 18.990978 | 8.160013 | 5.063965 | 173.572264 | 25.478122 | 11.499024 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 110.08872 | 6.041841 | 16.679852 | 19.744455 | 73.741917 | 0 | 0 | 5.733667 | 12.462662 | 0 | 46.605834 | 0 | 17.248535 | 15.577058 | 0 | 17.248535 | 67.772612 | 17.117674 | 11.215359 | 10.710547 | 5.563451 | 30.331835 | 0 | 0 | 0 | 95.61 | 12.011146 | 15.007592 | 0 | 12.170333 | 15.069206 | 12.703816 | 0 | 18.199101 | 34.723605 | 45.181741 | 10.47053 | 8.279322 | 6.291401 | 10.755328 | 20.308487 | 6.326837 | 0.225603 | 7.639565 | 0.200123 | 0 | 0 | 0.133333 | 23 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 2 | 8 | 5 | 0 | 0 | 0 | 2 | 2.618 | 109.4602 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O |
3,932 | 10.373534 | 10.373534 | 0.01487 | -1.013344 | 0.284356 | 352.471 | 320.215 | 352.224974 | 142 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.84 | 1.44 | 2.04 | 16.365634 | 10.067059 | 2.124192 | -2.127725 | 2.064508 | -2.232189 | 5.660437 | -0.136803 | 2.563285 | 3.966807 | 451.002866 | 18.916003 | 14.997703 | 14.997703 | 11.968433 | 8.912818 | 8.912818 | 5.946637 | 5.946637 | 3.585305 | 3.585305 | 2.088144 | 2.088144 | -1.69 | 196,509.132848 | 23.31 | 15.815473 | 15.572183 | 150.253196 | 20.42611 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 74.794363 | 19.262465 | 6.420822 | 18.311899 | 25.220647 | 5.969305 | 0 | 0 | 0 | 70.181388 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 44.707314 | 4.794537 | 0 | 51.869489 | 48.608161 | 0 | 0 | 0 | 97.99 | 24.281204 | 20.114119 | 0 | 12.841643 | 6.420822 | 25.683286 | 6.07602 | 36.456121 | 6.07602 | 6.923737 | 5.106527 | 0 | 0 | 10.373534 | 37.566876 | 0 | -0.907889 | 0 | 16.004269 | 2.129876 | 0 | 0.55 | 25 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 5 | 14 | 0 | 0 | 0 | 0 | 3.1291 | 100.2092 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O |
3,933 | 10.351173 | 10.351173 | 0.064448 | -0.855249 | 0.284356 | 352.471 | 320.215 | 352.224974 | 142 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.84 | 1.44 | 2.04 | 16.365532 | 10.058311 | 2.110739 | -2.131165 | 2.074076 | -2.228757 | 5.660478 | -0.136702 | 2.562849 | 3.955562 | 451.002866 | 18.916003 | 14.997703 | 14.997703 | 11.968433 | 8.912818 | 8.912818 | 5.946637 | 5.946637 | 3.585305 | 3.585305 | 2.088144 | 2.088144 | -1.69 | 196,421.886699 | 23.31 | 15.815473 | 15.572183 | 150.253196 | 20.42611 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 74.794363 | 19.262465 | 6.420822 | 18.311899 | 25.220647 | 5.969305 | 0 | 0 | 0 | 70.181388 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 44.707314 | 4.794537 | 0 | 51.869489 | 48.608161 | 0 | 0 | 0 | 97.99 | 24.281204 | 20.114119 | 0 | 6.420822 | 19.262465 | 19.262465 | 0 | 48.608161 | 0 | 6.923737 | 5.106527 | 0 | 0 | 10.351173 | 37.617488 | 0 | -0.85383 | 0 | 15.958192 | 2.093644 | 0 | 0.55 | 25 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 5 | 14 | 0 | 0 | 0 | 0 | 3.1291 | 100.2092 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | CCCCCC(C(C=CC=CC=CC=CC(CCCC(=O)O)O)O)O |
3,934 | 5.846718 | 5.846718 | 0.362512 | 0.362512 | 0.801439 | 328.437 | 308.277 | 328.124549 | 120 | 0 | 0.26984 | -0.480934 | 0.480934 | 0.26984 | 1.130435 | 1.913043 | 2.695652 | 32.092057 | 9.916239 | 2.138714 | -2.206039 | 2.257248 | -2.295382 | 7.798752 | 0.397895 | 2.60602 | 1.727098 | 717.917815 | 16.23384 | 13.411701 | 14.228197 | 11.169035 | 7.755543 | 8.163792 | 5.602758 | 5.951998 | 4.060611 | 4.417806 | 2.740528 | 2.930282 | -2.14 | 224,096.886758 | 15.744191 | 6.959388 | 3.615295 | 141.602613 | 9.473726 | 11.567375 | 0 | 5.879988 | 5.174562 | 0 | 4.89991 | 0 | 4.983979 | 0 | 12.132734 | 67.227164 | 13.114039 | 7.109798 | 9.473726 | 23.210299 | 0 | 4.983979 | 0 | 25.683286 | 19.057379 | 47.525105 | 0 | 11.6295 | 14.373636 | 5.817863 | 11.6295 | 12.217873 | 24.31601 | 12.841643 | 0 | 23.968546 | 36.398202 | 0 | 0 | 0 | 34.59 | 0 | 0 | 0 | 0 | 16.872414 | 18.591155 | 23.968546 | 18.076074 | 25.246773 | 17.116713 | 21.691599 | 10.990107 | 5.397855 | 6.093733 | 0.362512 | 2.801892 | 2.017256 | 11.779873 | 4.796292 | 0 | 3.427146 | 0.333333 | 23 | 0 | 4 | 1 | 0 | 1 | 1 | 1 | 2 | 4 | 0 | 5 | 3 | 0 | 0 | 0 | 3 | 3.7691 | 95.502 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C1=NC(=CC=C1)OC)C(=S)OC2=CC3=C(CCCC3)C=C2 |
3,935 | 13.062802 | 13.062802 | 0.335294 | -1.019664 | 0.384488 | 405.495 | 374.247 | 405.226371 | 160 | 0 | 0.325915 | -0.48008 | 0.48008 | 0.325915 | 1.103448 | 1.827586 | 2.448276 | 16.372032 | 10.016632 | 2.375684 | -2.290663 | 2.201321 | -2.538931 | 5.878117 | -0.149467 | 3.198564 | 2.078694 | 682.153956 | 21.225404 | 16.626499 | 16.626499 | 13.934759 | 10.198225 | 10.198225 | 7.446703 | 7.446703 | 5.330935 | 5.330935 | 3.734919 | 3.734919 | -2.45 | 3,072,694.215677 | 22.835111 | 11.527075 | 6.829611 | 170.622324 | 20.846632 | 12.083682 | 0 | 5.90718 | 0 | 11.938611 | 14.905863 | 4.794537 | 0 | 0 | 36.752657 | 50.633138 | 6.544756 | 6.041841 | 24.596666 | 17.84579 | 0 | 10.216698 | 5.733667 | 63.071274 | 13.089513 | 35.895287 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 64.17379 | 20.804433 | 0 | 44.088381 | 30.331835 | 0 | 0 | 0 | 132.96 | 30.064133 | 24.596666 | 0 | 5.90718 | 51.614443 | 11.984273 | 4.89991 | 0 | 30.331835 | 5.316789 | 5.733667 | 0 | 0 | 37.701758 | 22.035829 | 6.573816 | -2.373088 | 7.098048 | 3.76387 | 0.866433 | 0 | 0.571429 | 29 | 5 | 8 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 4 | 8 | 12 | 0 | 1 | 1 | 2 | 1.2352 | 108.3867 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O |
3,936 | 12.449935 | 12.449935 | 0.023196 | 0.023196 | 0.904089 | 338.455 | 312.247 | 338.210661 | 132 | 0 | 0.317384 | -0.360871 | 0.360871 | 0.317384 | 1.36 | 2.16 | 2.92 | 16.16581 | 9.809628 | 2.337014 | -2.399694 | 2.392648 | -2.523527 | 5.980756 | 0.192917 | 3.016121 | 1.689117 | 833.333775 | 17.551677 | 15.172554 | 15.172554 | 12.117724 | 9.186816 | 9.186816 | 7.051826 | 7.051826 | 5.627748 | 5.627748 | 4.303985 | 4.303985 | -2.27 | 788,088.392413 | 16.212102 | 6.225344 | 2.628381 | 148.23132 | 15.200677 | 0 | 0 | 0 | 0 | 6.031115 | 4.89991 | 4.794537 | 0 | 0 | 18.208754 | 50.082343 | 42.775879 | 6.041841 | 4.794537 | 22.507144 | 0 | 20.100587 | 0 | 32.351978 | 26.681941 | 41.598868 | 0 | 0 | 5.316789 | 4.794537 | 0 | 0 | 59.580535 | 6.420822 | 0 | 24.974377 | 30.471965 | 0 | 16.476029 | 0 | 51.37 | 0 | 4.794537 | 0 | 12.072955 | 6.041841 | 26.055091 | 27.602932 | 0 | 18.747384 | 52.720314 | 0 | 0 | 0 | 20.047917 | 4.53699 | 5.239782 | 0 | 6.902808 | 5.444308 | 6.336113 | 2.158748 | 0.45 | 25 | 2 | 5 | 1 | 1 | 2 | 1 | 1 | 2 | 2 | 2 | 5 | 3 | 0 | 0 | 0 | 4 | 2.8414 | 101.6384 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C |
3,937 | 0 | 0 | 0 | 0 | 0.256166 | 23.948 | 22.94 | 24.018744 | 8 | 0 | 1 | -0.869681 | 1 | 0.869681 | 1 | 1 | 1 | null | null | null | null | null | null | null | null | 0 | 0 | 2 | 0 | 1.447214 | 1.447214 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.557403 | 0 | 19.964706 | 1.557403 | 0.351438 | 25.146797 | 5.476192 | 0 | 0 | 0 | 0 | 18.860603 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.336795 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.860603 | 0 | 0 | 0 | 5.476192 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 0 | 0 | 0 | 24.336795 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | -3.1728 | 1.9358 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | [Li+].[OH-] |
3,938 | 11.353942 | 11.353942 | 0.026588 | -1.795635 | 0.087736 | 761.776 | 706.336 | 761.35421 | 304 | 0 | 0.186743 | -0.393568 | 0.393568 | 0.186743 | 0.442308 | 0.961538 | 1.596154 | 16.767671 | 9.840129 | 2.549371 | -2.467011 | 2.350875 | -2.671128 | 5.017509 | -0.347801 | 3.414674 | 1.262818 | 1,123.129672 | 38.178551 | 28.146571 | 28.146571 | 24.643906 | 17.201546 | 17.201546 | 13.90914 | 13.90914 | 10.28376 | 10.28376 | 7.16194 | 7.16194 | -0.92 | 178,822,228,253.98413 | 42.22714 | 17.906006 | 8.567099 | 297.478627 | 117.628515 | 79.351563 | 25.160107 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.841643 | 18.628438 | 44.11226 | 88.960178 | 0 | 0 | 0 | 28.668337 | 153.728609 | 26.365402 | 0 | 0 | 0 | 28.668337 | 0 | 0 | 0 | 218.317642 | 37.894904 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 406.24 | 160.707612 | 51.065274 | 0 | 19.3864 | 0 | 0 | 0 | 0 | 0 | 0 | 66.563241 | 46.378724 | 0 | 0 | 103.641924 | 30.781933 | 0 | -4.00944 | -26.864342 | -2.262133 | 0 | 1 | 52 | 20 | 23 | 1 | 4 | 5 | 0 | 0 | 0 | 23 | 15 | 23 | 12 | 1 | 4 | 5 | 5 | -10.0083 | 167.631 | 0 | 10 | 10 | 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 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)OC5C(C(C(C(O5)CO)O)O)O)O)N)O)O)N |
3,939 | 2.612315 | 2.612315 | 0.782789 | 0.782789 | 0.793141 | 275.395 | 254.227 | 275.1674 | 106 | 0 | 0.020464 | -0.299327 | 0.299327 | 0.020464 | 0.761905 | 1.285714 | 1.714286 | 15.141756 | 9.779476 | 2.314803 | -2.420724 | 2.386748 | -2.430211 | 5.82414 | 0.162397 | 2.582728 | 1.881104 | 592.553337 | 14.070703 | 12.3336 | 12.3336 | 10.415816 | 7.978776 | 7.978776 | 6.182711 | 6.182711 | 4.920371 | 4.920371 | 3.839818 | 3.839818 | -1.86 | 155,376.943451 | 12.848761 | 5.495683 | 2.425379 | 126.466603 | 0 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 60.663671 | 54.122174 | 6.544756 | 0 | 0 | 5.573105 | 0 | 4.89991 | 5.917906 | 12.841643 | 19.634269 | 77.363678 | 0 | 0 | 0 | 0 | 0 | 0 | 24.534179 | 0 | 5.917906 | 23.968546 | 66.236775 | 0 | 5.573105 | 0 | 3.24 | 0 | 0 | 0 | 0 | 0 | 12.462662 | 42.631164 | 5.573105 | 0 | 65.56358 | 0 | 0 | 0 | 2.612315 | 0 | 5.870741 | 0.782789 | 21.8484 | 2.663691 | 3.722064 | 0 | 0.3 | 21 | 0 | 1 | 0 | 3 | 3 | 2 | 0 | 2 | 1 | 0 | 1 | 2 | 0 | 3 | 3 | 5 | 4.2141 | 88.07 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN2CCC1C(=C(C3=CC=CC=C3)C4=CC=CC=C4)C2 |
3,940 | 2.346849 | 2.346849 | 1.120619 | 1.120619 | 0.71532 | 290.477 | 270.317 | 290.103168 | 100 | 0 | 0.100875 | -0.324965 | 0.324965 | 0.100875 | 1.052632 | 1.684211 | 2.157895 | 32.134734 | 9.956229 | 2.260629 | -2.354724 | 2.362187 | -2.445333 | 7.13384 | -0.888562 | 3.007705 | 2.087038 | 525.6805 | 13.294682 | 11.556239 | 13.189232 | 9.156597 | 6.774326 | 8.533632 | 5.854162 | 7.74955 | 3.74959 | 5.524307 | 2.910835 | 4.641487 | -0.9 | 38,288.087691 | 13.100223 | 5.234339 | 2.83271 | 122.963132 | 4.483031 | 6.544756 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22.673572 | 12.132734 | 34.886786 | 21.748221 | 20.6401 | 4.483031 | 28.246676 | 0 | 0 | 0 | 12.841643 | 27.184857 | 50.352993 | 0 | 0 | 0 | 0 | 0 | 22.673572 | 31.667888 | 0 | 0 | 22.595938 | 40.598698 | 0 | 5.573105 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.483031 | 41.258555 | 5.573105 | 22.673572 | 49.120938 | 0 | 1.120619 | 3.729815 | 2.859907 | 4.373664 | 3.150046 | 0 | 8.857775 | 2.564878 | 2.482931 | 4.693698 | 0.375 | 19 | 0 | 1 | 0 | 1 | 1 | 0 | 2 | 2 | 2 | 0 | 3 | 2 | 0 | 1 | 1 | 3 | 4.4817 | 85.7364 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | C[N+]1(CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1)C |
3,941 | 13.061464 | 13.061464 | 0.029322 | -0.93596 | 0.173559 | 512.559 | 480.303 | 512.215866 | 198 | 0 | 0.342009 | -0.507042 | 0.507042 | 0.342009 | 1.27027 | 2.054054 | 2.810811 | 16.617488 | 10.003286 | 2.240875 | -2.182638 | 2.249414 | -2.246924 | 5.942638 | -0.147986 | 2.851329 | 2.249714 | 1,103.623383 | 27.208532 | 20.995355 | 20.995355 | 17.705616 | 11.63902 | 11.63902 | 8.162515 | 8.162515 | 5.235512 | 5.235512 | 3.29699 | 3.29699 | -4.18 | 85,410,965.138382 | 29.053049 | 15.046024 | 10.141884 | 215.143837 | 29.841158 | 30.630694 | 0 | 5.90718 | 0 | 11.938611 | 9.589074 | 4.794537 | 0 | 0 | 35.516507 | 49.623259 | 18.696797 | 18.739389 | 38.907981 | 24.060391 | 0 | 5.316789 | 5.155713 | 51.421838 | 7.109798 | 77.555184 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 0 | 59.695142 | 30.32121 | 0 | 42.610558 | 71.583994 | 0 | 0 | 0 | 143.75 | 36.157689 | 24.596666 | 0 | 30.575428 | 11.136556 | 0 | 49.894801 | 38.132249 | 0 | 15.31009 | 9.473726 | 10.94406 | 0 | 41.860471 | 26.731766 | 1.090953 | -2.124655 | 4.645184 | 9.264502 | 3.377146 | 1.377238 | 0.333333 | 37 | 3 | 10 | 0 | 1 | 1 | 1 | 0 | 1 | 9 | 3 | 10 | 6 | 0 | 0 | 0 | 2 | 2.8673 | 136.6298 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C=CC(C(=CCC2=C(C(=CC=C2)O)C(=O)OC(CC(=O)O1)CC=CNC(=O)C=CC=NOC)C)O |
3,942 | 13.077637 | 13.077637 | 0.02406 | -1.017782 | 0.135879 | 528.558 | 496.302 | 528.210781 | 204 | 0 | 0.342009 | -0.507042 | 0.507042 | 0.342009 | 1.263158 | 2.052632 | 2.789474 | 16.617544 | 10.003146 | 2.245691 | -2.187134 | 2.249609 | -2.265527 | 5.942656 | -0.150284 | 2.887839 | 2.279852 | 1,121.545069 | 27.915638 | 21.149675 | 21.149675 | 18.243621 | 11.786146 | 11.786146 | 8.178423 | 8.178423 | 5.324572 | 5.324572 | 3.324073 | 3.324073 | -4.22 | 146,927,897.598834 | 30.006711 | 15.796656 | 10.033376 | 219.938071 | 34.947685 | 30.630694 | 0 | 5.90718 | 0 | 11.938611 | 9.589074 | 4.794537 | 0 | 0 | 35.516507 | 42.699522 | 18.696797 | 25.346271 | 44.014508 | 24.060391 | 0 | 5.316789 | 5.155713 | 44.498101 | 13.71668 | 77.555184 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 0 | 71.408552 | 30.32121 | 0 | 35.686821 | 71.583994 | 0 | 0 | 0 | 163.98 | 42.764571 | 29.703194 | 0 | 30.575428 | 11.136556 | 0 | 55.970821 | 25.132491 | 0 | 15.31009 | 9.473726 | 10.814508 | 0 | 41.927113 | 36.291567 | 0.942086 | -2.369197 | 4.569835 | 7.963393 | 1.160739 | 1.366623 | 0.333333 | 38 | 4 | 11 | 0 | 1 | 1 | 1 | 0 | 1 | 10 | 4 | 11 | 7 | 0 | 0 | 0 | 2 | 1.8397 | 138.0416 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CCC2=C(C(=CC=C2)O)C(=O)OC(CC(=O)OC(C=CC1O)CO)CC=CNC(=O)C=CC=NOC |
3,943 | 12.532754 | 12.532754 | 0.209915 | -0.447014 | 0.801796 | 337.463 | 310.247 | 337.204179 | 132 | 0 | 0.163933 | -0.388359 | 0.388359 | 0.163933 | 1.04 | 1.64 | 2.32 | 16.266327 | 9.880646 | 2.302809 | -2.400303 | 2.300308 | -2.450224 | 5.958959 | 0.05491 | 2.660035 | 1.60657 | 670.94128 | 17.648054 | 14.843763 | 14.843763 | 12.147867 | 9.180772 | 9.180772 | 7.059529 | 7.059529 | 5.423096 | 5.423096 | 3.849572 | 3.849572 | -1.97 | 606,913.627497 | 17.840262 | 8.413354 | 4.559099 | 149.847677 | 5.106527 | 0 | 5.783245 | 0 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 67.084492 | 31.873588 | 24.067955 | 6.103966 | 9.901065 | 5.783245 | 0 | 4.89991 | 0 | 50.291756 | 7.047672 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 34.921036 | 0 | 0 | 54.129515 | 60.663671 | 0 | 0 | 0 | 40.54 | 6.103966 | 9.901065 | 0 | 11.825086 | 12.462662 | 36.810189 | 0 | 0 | 60.663671 | 11.947582 | 0 | 0 | 0 | 14.848727 | 10.543094 | 1.764564 | 0.209915 | 19.963506 | 4.068528 | 0 | 2.101667 | 0.409091 | 25 | 1 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 1 | 3 | 6 | 0 | 1 | 1 | 3 | 4.236 | 100.5983 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 2 | 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 | CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O |
3,944 | 11.142665 | 11.142665 | 0.008881 | -1.127803 | 0.802575 | 291.69 | 281.61 | 291.029835 | 102 | 0 | 0.337312 | -0.477583 | 0.477583 | 0.337312 | 0.9 | 1.5 | 2.15 | 35.495691 | 10.112512 | 2.138336 | -2.117693 | 2.264179 | -2.059489 | 6.306759 | 0.068764 | 2.384082 | 2.471963 | 684.624163 | 14.698306 | 10.13034 | 10.886269 | 9.486071 | 5.609828 | 5.987793 | 3.970795 | 4.40723 | 2.638834 | 2.873932 | 1.730083 | 1.902186 | -2.53 | 28,685.276552 | 13.891409 | 5.625568 | 2.891452 | 118.983022 | 15.529843 | 0 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 23.733674 | 30.331835 | 5.022633 | 22.501676 | 19.802129 | 34.914323 | 0 | 0 | 0 | 0 | 5.316789 | 58.614106 | 0 | 0 | 5.316789 | 11.374773 | 0 | 11.60094 | 22.151665 | 0 | 0 | 20.715977 | 42.464569 | 5.022633 | 0 | 0 | 86.63 | 11.938611 | 9.589074 | 0 | 16.814289 | 10.71002 | 0 | 24.265468 | 18.199101 | 0 | 5.316789 | 21.813995 | 0 | 5.840815 | 22.257988 | 21.358654 | 0.585067 | -2.23243 | 10.467684 | 0 | 0 | 0 | 0 | 20 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 3 | 6 | 4 | 0 | 0 | 0 | 2 | 3.48 | 75.0953 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C(=C1)C(=O)O)NC2=C(C=CC(=C2)Cl)C(=O)O |
3,945 | 12.508786 | 12.508786 | 0.124658 | 0.124658 | 0.454064 | 418.968 | 391.752 | 418.181191 | 154 | 0 | 0.176305 | -0.340991 | 0.340991 | 0.176305 | 0.9 | 1.466667 | 2.066667 | 35.495692 | 10.049506 | 2.196291 | -2.276057 | 2.353512 | -2.294675 | 6.302202 | 0.094582 | 2.914755 | 1.40817 | 968.051999 | 20.924074 | 17.351484 | 18.107413 | 14.614194 | 10.522945 | 10.900909 | 7.930468 | 8.366904 | 5.729776 | 5.981752 | 4.161136 | 4.287124 | -2.62 | 8,653,416.733674 | 20.644648 | 9.46098 | 4.745794 | 183.443753 | 4.89991 | 0 | 5.783245 | 0 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 47.999142 | 73.835242 | 35.05037 | 6.544756 | 4.794537 | 28.758957 | 0 | 4.89991 | 0 | 19.262465 | 31.581851 | 94.509393 | 0 | 0 | 4.89991 | 11.374773 | 0 | 11.60094 | 37.365096 | 12.841643 | 0 | 27.905713 | 72.796405 | 5.022633 | 0 | 0 | 23.55 | 0 | 4.794537 | 0 | 5.783245 | 17.130841 | 32.351978 | 22.501676 | 24.265468 | 7.047672 | 58.330756 | 11.60094 | 0 | 5.921541 | 17.063444 | 0.650849 | 6.130789 | 0.124658 | 24.561059 | 3.116501 | 2.196897 | 2.012041 | 0.269231 | 30 | 0 | 3 | 0 | 1 | 1 | 3 | 0 | 3 | 3 | 0 | 4 | 7 | 0 | 0 | 0 | 4 | 5.7815 | 125.1945 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl |
3,946 | 15.192672 | 15.192672 | 0.069365 | -1.421368 | 0.882035 | 351.353 | 332.201 | 351.139448 | 134 | 0 | 0.340723 | -0.477497 | 0.477497 | 0.340723 | 1.44 | 2.16 | 2.76 | 19.145603 | 10.075879 | 2.264234 | -2.338843 | 2.302961 | -2.494632 | 5.934423 | 0.069451 | 2.552334 | 2.308728 | 910.371819 | 18.3006 | 13.974544 | 13.974544 | 11.845443 | 8.114875 | 8.114875 | 6.1814 | 6.1814 | 4.485705 | 4.485705 | 3.303674 | 3.303674 | -2.48 | 366,305.800966 | 17.346505 | 6.436819 | 2.862659 | 142.214437 | 19.890325 | 17.068059 | 5.817221 | 5.42879 | 0 | 5.969305 | 4.794537 | 13.575367 | 0 | 0 | 0 | 19.913841 | 38.41771 | 10.902925 | 18.681895 | 22.559616 | 0 | 9.883888 | 0 | 26.434072 | 24.534179 | 39.684431 | 0 | 0 | 15.645489 | 14.468216 | 0 | 0 | 41.319042 | 6.544756 | 11.634442 | 24.205463 | 17.057748 | 0 | 10.902925 | 0 | 74.57 | 28.595989 | 13.979489 | 4.390415 | 29.176908 | 19.634269 | 12.263211 | 4.5671 | 11.823647 | 6.923737 | 5.316789 | 5.106527 | 31.172879 | 0 | 25.180817 | 12.097158 | -1.631913 | -3.114534 | 1.020816 | 1.109275 | 5.332169 | 0 | 0.411765 | 25 | 2 | 6 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 2 | 8 | 3 | 0 | 1 | 1 | 3 | 1.7959 | 90.435 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O |
3,947 | 13.572641 | 13.572641 | 0.070401 | -0.268248 | 0.469992 | 468.544 | 438.304 | 468.222449 | 180 | 0 | 0.2031 | -0.492715 | 0.492715 | 0.2031 | 0.676471 | 1.205882 | 1.676471 | 19.143524 | 9.958998 | 2.273439 | -2.396251 | 2.401003 | -2.470063 | 5.55342 | 0.103849 | 2.866843 | 1.51009 | 1,036.779379 | 24.078775 | 19.761488 | 19.761488 | 16.532738 | 11.288741 | 11.288741 | 8.311199 | 8.311199 | 6.323194 | 6.323194 | 4.612492 | 4.612492 | -3.16 | 53,983,608.188604 | 23.980117 | 10.844436 | 5.156489 | 199.015613 | 14.210589 | 11.634442 | 11.499024 | 5.749512 | 0 | 0 | 9.799819 | 8.78083 | 0 | 0 | 30.331835 | 41.458738 | 38.287234 | 27.371233 | 22.991419 | 0 | 0 | 9.799819 | 0 | 12.586597 | 47.508418 | 88.988467 | 0 | 17.248535 | 14.210589 | 8.78083 | 17.248535 | 0 | 57.308238 | 6.544756 | 11.634442 | 22.732195 | 60.663671 | 0 | 0 | 0 | 34.17 | 0 | 8.78083 | 0 | 17.676283 | 17.248535 | 49.414137 | 24.265468 | 21.329393 | 36.398202 | 9.799819 | 14.210589 | 43.699602 | 0 | 4.731613 | 0 | 3.007644 | 1.36902 | 16.980327 | 0 | 4.033687 | 4.844774 | 0.333333 | 34 | 0 | 5 | 0 | 1 | 1 | 3 | 0 | 3 | 5 | 0 | 7 | 8 | 0 | 1 | 1 | 4 | 4.8978 | 127.591 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC |
3,948 | 11.494853 | 11.494853 | 0.156358 | -0.432824 | 0.459961 | 233.699 | 217.571 | 233.093104 | 86 | 0 | 0.340165 | -0.333685 | 0.340165 | 0.333685 | 1.4 | 2.066667 | 2.6 | 35.495663 | 9.956212 | 2.193032 | -2.238536 | 2.170329 | -2.433083 | 6.176421 | 0.193965 | 2.267548 | 2.341814 | 219.402996 | 11.096012 | 8.615986 | 9.371915 | 7.274387 | 5.248966 | 5.783488 | 3.678198 | 4.056162 | 2.562081 | 2.731112 | 1.755561 | 1.915669 | -0.84 | 2,621.284926 | 12.230621 | 6.608281 | 4.032768 | 94.092309 | 5.316789 | 0 | 0 | 0 | 0 | 6.031115 | 0 | 4.794537 | 5.008913 | 16.508005 | 19.262465 | 12.841643 | 11.921844 | 11.830641 | 4.794537 | 17.632054 | 0 | 10.325701 | 5.285885 | 38.145949 | 12.42476 | 4.907065 | 0 | 0 | 5.316789 | 4.794537 | 0 | 11.60094 | 29.506628 | 0 | 4.907065 | 32.104108 | 5.285885 | 0 | 0 | 0 | 61.77 | 6.031115 | 9.701602 | 0 | 18.466601 | 0 | 30.692199 | 6.420822 | 0 | 0 | 10.602673 | 11.60094 | 0 | 5.441308 | 21.829412 | 6.254233 | 0 | 0.21213 | -0.246875 | 5.464545 | 0.156358 | 0 | 0.888889 | 15 | 1 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 3 | 1 | 6 | 4 | 1 | 0 | 1 | 1 | 2.2509 | 58.6257 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | C1CCC(CC1)NC(=O)N(CCCl)N=O |
3,949 | 13.047183 | 13.047183 | 0.041291 | -0.556958 | 0.566586 | 408.494 | 380.27 | 408.193674 | 158 | 0 | 0.173932 | -0.507967 | 0.507967 | 0.173932 | 0.933333 | 1.5 | 2.066667 | 16.493827 | 9.886955 | 2.349399 | -2.291696 | 2.482705 | -2.219718 | 6.036195 | 0.08418 | 2.668496 | 2.153426 | 1,020.739891 | 21.999271 | 17.82091 | 17.82091 | 14.184448 | 10.037569 | 10.037569 | 8.154967 | 8.154967 | 5.198976 | 5.198976 | 3.524217 | 3.524217 | -3.21 | 3,587,803.388553 | 21.497703 | 8.656051 | 4.350325 | 176.505476 | 20.056445 | 34.665465 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 35.430983 | 58.232778 | 11.126903 | 6.420822 | 24.850982 | 5.783245 | 0 | 0 | 0 | 53.06138 | 0 | 69.817524 | 0 | 22.998047 | 4.736863 | 0 | 22.998047 | 0 | 21.102827 | 12.841643 | 0 | 67.26808 | 47.563718 | 0 | 0 | 0 | 86.99 | 6.103966 | 20.114119 | 0 | 40.765565 | 23.968546 | 16.709661 | 0 | 24.265468 | 39.846989 | 0 | 4.736863 | 6.166823 | 0 | 13.047183 | 31.381975 | 3.834685 | -0.123381 | 6.494409 | 4.07456 | 7.790412 | 0 | 0.32 | 30 | 3 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 5 | 3 | 5 | 5 | 0 | 0 | 0 | 3 | 5.5273 | 116.4649 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C |
3,950 | 3.841113 | 3.841113 | 1.060039 | 1.060039 | 0.460575 | 363.298 | 344.146 | 362.067013 | 114 | 0 | 0.033167 | -0.062225 | 0.062225 | 0.033167 | 0.652174 | 1.130435 | 1.652174 | 79.918732 | 9.944471 | 2.112607 | -2.131153 | 2.35535 | -1.918529 | 9.147246 | 1.138753 | 2.639011 | 2.179022 | 784.396 | 16.070703 | 13.167975 | 14.753972 | 11.292025 | 7.892377 | 8.685375 | 5.47151 | 6.264508 | 3.96005 | 4.814387 | 2.660865 | 3.383036 | -2.12 | 271,585.873532 | 15.763448 | 7.431317 | 3.623582 | 146.183305 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 91.852876 | 44.604571 | 10.055477 | 0 | 0 | 25.985421 | 0 | 0 | 0 | 13.344559 | 0 | 107.182945 | 0 | 0 | 0 | 0 | 0 | 15.929944 | 0 | 6.420822 | 0 | 29.177543 | 84.929139 | 0 | 10.055477 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10.903194 | 27.82691 | 0 | 6.066367 | 101.716453 | 0 | 1.119026 | 3.841113 | 0 | 0 | 6.207383 | 0 | 29.839067 | 1.060039 | 2.183372 | 0 | 0.090909 | 23 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 3 | 6.5605 | 103.547 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 3 | 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 | CCC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Br)C3=CC=CC=C3 |
3,951 | 11.265063 | 11.265063 | 0.046908 | -1.042511 | 0.790344 | 321.163 | 311.083 | 320.011933 | 106 | 0 | 0.356557 | -0.476444 | 0.476444 | 0.356557 | 1.142857 | 1.904762 | 2.619048 | 35.498262 | 10.169833 | 2.155174 | -2.048749 | 2.242705 | -2.040971 | 6.415125 | 0.069128 | 2.823137 | 2.078445 | 842.805942 | 14.982763 | 10.754377 | 12.266235 | 10.058551 | 6.188074 | 6.944003 | 4.577019 | 5.391419 | 3.176891 | 3.91592 | 2.216837 | 2.537525 | -2.04 | 80,386.004241 | 13.920936 | 5.389595 | 2.598371 | 130.069568 | 5.106527 | 0 | 5.693928 | 0 | 0 | 5.969305 | 4.681803 | 4.794537 | 5.098682 | 0 | 47.467348 | 23.762553 | 5.386224 | 22.106724 | 9.901065 | 40.07411 | 0 | 9.780485 | 0 | 6.544756 | 0 | 63.767216 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 20.856317 | 6.544756 | 0 | 16.051917 | 42.464569 | 10.045267 | 10.902925 | 0 | 55.12 | 5.969305 | 9.901065 | 0 | 5.693928 | 21.976247 | 11.080152 | 0 | 28.947271 | 18.199101 | 5.098682 | 23.20188 | 1.651144 | 11.890503 | 11.265063 | 14.966855 | 1.709467 | -1.042511 | 12.527054 | 0 | 0.421312 | 0 | 0.066667 | 21 | 1 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 1 | 6 | 3 | 0 | 0 | 0 | 3 | 4.0896 | 82.2563 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C(=NN2CC3=CC(=C(C=C3)Cl)Cl)C(=O)O |
3,952 | 13.820052 | 13.820052 | 0.096277 | -0.815979 | 0.54505 | 478.056 | 443.784 | 477.230332 | 178 | 0 | 0.236914 | -0.384697 | 0.384697 | 0.236914 | 0.911765 | 1.411765 | 1.882353 | 35.495692 | 9.703052 | 2.443987 | -2.393699 | 2.371456 | -3.133208 | 6.300949 | -0.907943 | 2.867654 | 1.573202 | 1,036.633055 | 24.183588 | 20.006184 | 20.762113 | 16.348826 | 11.998802 | 12.376766 | 9.625438 | 10.061874 | 7.323839 | 7.575815 | 5.316499 | 5.442487 | -2.66 | 48,514,276.687311 | 24.464118 | 10.306456 | 4.901084 | 207.332813 | 14.906347 | 11.016041 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 84.397345 | 28.823089 | 38.380442 | 19.634269 | 14.800974 | 17.50812 | 0 | 4.89991 | 0 | 30.278506 | 33.729613 | 106.642127 | 0 | 0 | 4.89991 | 0 | 0 | 11.60094 | 49.64323 | 15.810578 | 0 | 35.952819 | 84.929139 | 5.022633 | 0 | 0 | 44.98 | 11.016041 | 9.901065 | 0 | 5.90718 | 24.285098 | 36.324624 | 4.89991 | 4.89991 | 74.759015 | 24.265468 | 11.60094 | 0 | 6.03516 | 16.951159 | 11.95894 | 1.413439 | 0.096277 | 27.843519 | 2.080635 | 2.559472 | 3.672512 | 0.344828 | 34 | 2 | 4 | 0 | 1 | 1 | 3 | 0 | 3 | 2 | 2 | 5 | 7 | 0 | 1 | 1 | 4 | 3.6709 | 137.1215 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)C(=O)C(CC[NH+]1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4 |
3,953 | 13.810793 | 13.810793 | 0.082943 | -0.836812 | 0.516316 | 477.048 | 443.784 | 476.223056 | 178 | 0 | 0.23673 | -0.385069 | 0.385069 | 0.23673 | 0.911765 | 1.411765 | 1.882353 | 35.495692 | 9.703052 | 2.433278 | -2.411243 | 2.388926 | -2.484588 | 6.300952 | -0.133471 | 2.867654 | 1.573202 | 1,036.633055 | 24.183588 | 19.953398 | 20.709327 | 16.348826 | 11.886825 | 12.26479 | 9.467079 | 9.903515 | 7.172272 | 7.424248 | 5.157463 | 5.283451 | -2.66 | 48,514,276.687311 | 24.464118 | 10.306456 | 4.901084 | 207.332813 | 14.906347 | 5.41499 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 84.397345 | 54.63031 | 32.20749 | 5.601051 | 9.901065 | 17.50812 | 0 | 9.799819 | 0 | 30.278506 | 33.729613 | 106.642127 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 54.54314 | 15.810578 | 0 | 35.952819 | 84.929139 | 5.022633 | 0 | 0 | 43.78 | 11.016041 | 9.901065 | 0 | 5.90718 | 24.285098 | 36.324624 | 0 | 4.89991 | 74.759015 | 29.165378 | 11.60094 | 0 | 6.031044 | 17.883654 | 11.940398 | 1.331772 | 0.082943 | 27.736731 | 1.969524 | 2.309472 | 3.658906 | 0.344828 | 34 | 1 | 4 | 0 | 1 | 1 | 3 | 0 | 3 | 3 | 1 | 5 | 7 | 0 | 1 | 1 | 4 | 5.088 | 137.9978 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4 |
3,954 | 12.285214 | 12.285214 | 0.1508 | -1.246469 | 0.692866 | 349.774 | 333.646 | 349.082934 | 126 | 0 | 0.353338 | -0.47653 | 0.47653 | 0.353338 | 1.333333 | 2 | 2.625 | 35.495705 | 9.858725 | 2.53052 | -2.492615 | 2.376438 | -2.715461 | 6.316824 | -0.155541 | 2.585086 | 1.714485 | 734.097888 | 17.430357 | 12.607503 | 13.363431 | 11.413591 | 7.474226 | 7.852191 | 5.747534 | 6.203778 | 4.318846 | 4.686835 | 3.072079 | 3.353075 | -2.38 | 232,419.899411 | 16.476813 | 6.25603 | 2.654692 | 142.611212 | 16.156983 | 17.780721 | 0 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 4.794537 | 0 | 0 | 41.932775 | 18.405095 | 5.032286 | 6.041841 | 19.490139 | 29.384605 | 0 | 10.216698 | 5.733667 | 30.967166 | 0 | 46.624612 | 0 | 0 | 11.050456 | 0 | 0 | 11.60094 | 39.873784 | 14.383612 | 0 | 24.446936 | 41.061161 | 0 | 0 | 0 | 112.73 | 35.909187 | 19.490139 | 0 | 10.729326 | 18.405095 | 4.89991 | 0 | 24.265468 | 6.066367 | 5.316789 | 17.334607 | 0 | 5.918524 | 36.975202 | 11.984973 | 6.352414 | -2.204259 | 6.735427 | 0.848829 | 0 | 0 | 0.3125 | 24 | 4 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 3 | 8 | 4 | 0 | 1 | 1 | 3 | 0.7108 | 85.6839 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1CC(=C(N2C1C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl |
3,955 | 12.030946 | 12.030946 | 0.2147 | -0.2147 | 0.704886 | 382.891 | 359.707 | 382.144806 | 140 | 0 | 0.409262 | -0.449709 | 0.449709 | 0.409262 | 1.148148 | 1.925926 | 2.703704 | 35.495692 | 9.884715 | 2.263525 | -2.292259 | 2.379501 | -2.365939 | 6.302782 | 0.104245 | 2.847643 | 1.755325 | 896.935833 | 18.802754 | 15.502737 | 16.258666 | 13.169035 | 9.53847 | 9.916434 | 6.977123 | 7.413559 | 5.374941 | 5.610038 | 4.057229 | 4.25193 | -2.33 | 2,060,941.741968 | 18.052915 | 7.729954 | 3.586523 | 164.35941 | 9.636773 | 0 | 0 | 0 | 0 | 6.09324 | 4.983979 | 4.794537 | 0 | 0 | 29.306779 | 67.496479 | 29.882094 | 12.30081 | 9.5314 | 23.267284 | 0 | 9.883888 | 0 | 32.607024 | 19.696395 | 69.508699 | 0 | 0 | 0 | 4.794537 | 0 | 11.60094 | 35.673523 | 17.578506 | 0 | 42.149663 | 42.101783 | 5.022633 | 5.573105 | 0 | 42.43 | 0 | 4.794537 | 0 | 6.09324 | 19.696395 | 36.399848 | 27.836564 | 4.89991 | 25.253315 | 18.199101 | 21.321781 | 5.151674 | 6.268654 | 18.573609 | 0.772357 | 7.462783 | 0 | 10.346004 | 5.252632 | 3.616733 | 0 | 0.363636 | 27 | 0 | 4 | 1 | 1 | 2 | 1 | 1 | 2 | 3 | 0 | 5 | 1 | 0 | 1 | 1 | 4 | 4.8878 | 106.948 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 |
3,956 | 11.789373 | 11.789373 | 0.420324 | -1.497733 | 0.847698 | 321.163 | 311.083 | 320.011933 | 106 | 0 | 0.275714 | -0.364132 | 0.364132 | 0.275714 | 1.095238 | 1.857143 | 2.619048 | 35.496784 | 10.003898 | 2.24579 | -2.109268 | 2.288471 | -2.242729 | 6.364771 | -0.123032 | 2.577833 | 2.268925 | 759.088879 | 14.982763 | 10.677407 | 12.189264 | 10.058551 | 6.176152 | 6.932081 | 4.510378 | 5.354014 | 3.109475 | 3.67416 | 2.137008 | 2.534348 | -1.88 | 69,580.86285 | 14.073964 | 5.483862 | 2.654065 | 130.584965 | 10.423316 | 0 | 0 | 6.227901 | 5.90718 | 0 | 4.794537 | 4.992405 | 0 | 0 | 41.400981 | 24.265468 | 21.17217 | 11.399071 | 9.901065 | 40.508131 | 0 | 0 | 4.992405 | 6.227901 | 5.316789 | 63.636739 | 0 | 0 | 5.316789 | 5.687386 | 0 | 23.20188 | 22.953293 | 4.794537 | 0 | 11.126903 | 47.456974 | 10.045267 | 0 | 0 | 61.69 | 12.135081 | 9.901065 | 0 | 0 | 32.571241 | 0 | 0 | 42.464569 | 0 | 10.309193 | 23.20188 | 0 | 12.232551 | 15.876981 | 13.43436 | 2.182688 | -0.596643 | 12.090018 | -1.497733 | 0 | 0 | 0.066667 | 21 | 2 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 2 | 6 | 1 | 0 | 0 | 0 | 3 | 3.1013 | 83.1795 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl |
3,957 | 13.182881 | 13.182881 | 0.035432 | -1.263794 | 0.429356 | 458.406 | 427.158 | 457.166636 | 168 | 0 | 0.251482 | -0.55017 | 0.55017 | 0.251482 | 1 | 1.6 | 2.1 | 35.498263 | 10.074159 | 2.257948 | -2.281911 | 2.22372 | -2.493181 | 6.417422 | -0.305382 | 2.709542 | 2.961848 | 702.37799 | 22.518297 | 17.716605 | 19.228462 | 14.294131 | 10.541923 | 11.297852 | 7.305119 | 8.119519 | 4.79719 | 5.53622 | 3.056421 | 3.354513 | -1.79 | 2,512,113.90608 | 26.245448 | 14.256258 | 9.349363 | 188.465505 | 20.117763 | 6.041841 | 0 | 5.90718 | 5.90718 | 0 | 9.589074 | 0 | 0 | 0 | 62.732641 | 43.882388 | 24.62227 | 10.045267 | 19.490139 | 40.985545 | 0 | 10.216698 | 0 | 71.255888 | 13.089513 | 33.807819 | 0 | 0 | 10.423316 | 0 | 0 | 23.20188 | 41.814928 | 9.589074 | 0 | 75.572036 | 18.199101 | 10.045267 | 0 | 0 | 89.54 | 17.918326 | 19.490139 | 0 | 29.334908 | 18.112146 | 38.52493 | 18.199101 | 4.89991 | 0 | 19.164263 | 23.20188 | 0 | 11.870794 | 38.55887 | 14.18879 | 0.249228 | -2.037685 | 3.468294 | 5.415536 | 5.341728 | 0 | 0.590909 | 30 | 1 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 1 | 8 | 14 | 0 | 0 | 0 | 1 | 3.8309 | 117.5872 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 0 | CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl |
3,958 | 13.203289 | 13.203289 | 0.027068 | -1.013794 | 0.376217 | 459.414 | 427.158 | 458.173913 | 168 | 0 | 0.302936 | -0.481229 | 0.481229 | 0.302936 | 1 | 1.6 | 2.1 | 35.498263 | 10.074159 | 2.265166 | -2.278534 | 2.223854 | -2.490126 | 6.417423 | -0.137613 | 2.709542 | 2.961848 | 702.37799 | 22.518297 | 17.75557 | 19.267428 | 14.294131 | 10.561405 | 11.317334 | 7.326849 | 8.141249 | 4.806932 | 5.545961 | 3.062045 | 3.360137 | -1.79 | 2,512,113.90608 | 26.245448 | 14.256258 | 9.349363 | 188.465505 | 15.323226 | 6.041841 | 0 | 5.90718 | 5.90718 | 5.969305 | 14.383612 | 0 | 0 | 0 | 62.732641 | 37.461566 | 25.073786 | 10.045267 | 19.490139 | 40.985545 | 0 | 10.216698 | 0 | 71.255888 | 13.089513 | 33.807819 | 0 | 0 | 5.316789 | 0 | 0 | 23.20188 | 46.921456 | 9.589074 | 0 | 75.572036 | 18.199101 | 10.045267 | 0 | 0 | 86.71 | 17.918326 | 14.383612 | 0 | 29.334908 | 18.112146 | 38.52493 | 18.199101 | 4.89991 | 0 | 19.164263 | 28.308407 | 0 | 11.886003 | 38.726423 | 12.337556 | 0.264853 | -1.739499 | 3.542985 | 5.650368 | 5.386867 | 0 | 0.590909 | 30 | 2 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 8 | 14 | 0 | 0 | 0 | 1 | 5.1656 | 120.216 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 0 | CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl |
3,959 | 9.765056 | 9.765056 | 0.130836 | -0.130836 | 0.44208 | 422.92 | 399.736 | 422.162187 | 154 | 0 | 0.204786 | -0.390021 | 0.390021 | 0.204786 | 1.066667 | 1.833333 | 2.5 | 35.495697 | 9.980554 | 2.155311 | -2.122509 | 2.29815 | -2.088697 | 6.296539 | 0.270812 | 3.408942 | 1.621168 | 1,105.375518 | 20.924074 | 16.715582 | 17.471511 | 14.70704 | 9.976777 | 10.354741 | 7.091265 | 7.449278 | 5.125382 | 5.428043 | 3.546389 | 3.805727 | -3.03 | 12,079,668.42603 | 20.251228 | 9.192446 | 4.12565 | 179.302083 | 9.673627 | 5.824404 | 5.15311 | 5.824404 | 0 | 0 | 0 | 4.983979 | 5.213385 | 10.197364 | 73.476435 | 28.324561 | 18.52903 | 12.30081 | 5.106527 | 11.60094 | 0 | 30.175212 | 0 | 39.33784 | 0 | 70.76583 | 0 | 22.514759 | 0 | 0 | 0 | 11.60094 | 35.281739 | 19.57246 | 0 | 36.847164 | 48.530937 | 5.15311 | 22.514759 | 0 | 92.51 | 0 | 5.106527 | 0 | 6.606882 | 23.216199 | 47.340675 | 0 | 0 | 28.832568 | 56.797318 | 11.60094 | 2.028035 | 6.255478 | 4.465948 | 24.535902 | 4.795023 | 1.479922 | 16.308396 | 2.948229 | 2.627511 | 0 | 0.272727 | 30 | 2 | 7 | 0 | 0 | 0 | 2 | 2 | 4 | 6 | 2 | 8 | 8 | 0 | 0 | 0 | 4 | 4.2668 | 115.9235 | 0 | 1 | 1 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl |
3,960 | 12.544106 | 12.544106 | 0.085364 | -0.597086 | 0.671999 | 404.547 | 368.259 | 404.256274 | 162 | 0 | 0.308431 | -0.462188 | 0.462188 | 0.308431 | 1.310345 | 2.068966 | 2.758621 | 16.549875 | 9.649736 | 2.417587 | -2.432582 | 2.449172 | -2.417738 | 5.719353 | -0.162034 | 2.654385 | 1.74017 | 666.18217 | 21.129028 | 18.1737 | 18.1737 | 13.778096 | 11.259498 | 11.259498 | 9.355027 | 9.355027 | 6.934973 | 6.934973 | 5.069896 | 5.069896 | -1.62 | 2,389,463.979055 | 22.073919 | 9.46098 | 5.302294 | 174.080589 | 14.580253 | 12.207933 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 45.923009 | 49.010109 | 12.338728 | 18.442694 | 24.169328 | 11.938611 | 0 | 0 | 29.58953 | 84.531778 | 0 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 0 | 35.357037 | 19.0628 | 29.58953 | 66.219879 | 23.801165 | 0 | 0 | 0 | 72.83 | 6.103966 | 14.695602 | 0 | 42.403177 | 24.17454 | 25.683286 | 5.573105 | 0 | 13.847474 | 32.075535 | 9.473726 | 11.505993 | 0 | 24.213163 | 9.89344 | 1.272662 | 0.754818 | 0 | 9.701063 | 8.325527 | 0 | 0.75 | 29 | 1 | 5 | 2 | 1 | 3 | 0 | 0 | 0 | 5 | 1 | 5 | 6 | 0 | 1 | 1 | 3 | 4.1955 | 110.8378 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C |
3,961 | 11.932332 | 11.932332 | 0.124096 | -0.948056 | 0.795404 | 351.233 | 335.105 | 350.058883 | 120 | 0 | 0.24419 | -0.369402 | 0.369402 | 0.24419 | 1.130435 | 1.73913 | 2.26087 | 35.496836 | 10.021471 | 2.242277 | -2.209861 | 2.330238 | -2.28533 | 6.361151 | -0.118388 | 2.450346 | 2.521357 | 754.933839 | 17.1459 | 12.691228 | 14.203086 | 10.807438 | 6.922964 | 7.678893 | 5.220277 | 6.034678 | 3.427107 | 4.086284 | 2.31206 | 2.927723 | -2.04 | 100,503.376149 | 17.316004 | 7.024633 | 3.837543 | 144.132537 | 11.050456 | 6.041841 | 5.783245 | 5.90718 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 35.334614 | 43.676394 | 26.859556 | 0 | 9.589074 | 40.579691 | 0 | 0 | 5.733667 | 19.889315 | 5.316789 | 63.133824 | 0 | 0 | 11.050456 | 5.687386 | 0 | 23.20188 | 11.690425 | 4.794537 | 6.923737 | 34.45047 | 36.398202 | 10.045267 | 0 | 0 | 72.19 | 11.949021 | 9.589074 | 0 | 5.783245 | 26.859556 | 5.563451 | 6.923737 | 30.331835 | 12.990104 | 5.316789 | 28.935547 | 0 | 12.338011 | 23.723259 | 3.652598 | 7.813665 | -0.766681 | 9.286332 | 0 | 3.341705 | 0 | 0.176471 | 23 | 3 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 2 | 6 | 5 | 0 | 0 | 0 | 2 | 4.14292 | 93.2036 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC(=C(C=C1)C(=O)C)NC(C2=C(C=CC=C2Cl)Cl)C(=O)N |
3,962 | 6.231336 | 6.231336 | 0.694568 | 0.694568 | 0.736993 | 327.815 | 309.671 | 327.11384 | 118 | 0 | 0.152645 | -0.454323 | 0.454323 | 0.152645 | 1 | 1.782609 | 2.608696 | 35.495692 | 10.124401 | 2.246637 | -2.342495 | 2.383749 | -2.469384 | 6.307349 | 0.215492 | 2.720448 | 1.838165 | 766.612057 | 15.81119 | 12.997733 | 13.753662 | 11.20351 | 7.79556 | 8.173524 | 5.936002 | 6.372438 | 4.296849 | 4.531946 | 2.953872 | 3.125975 | -2.04 | 296,082.670339 | 14.545837 | 5.87076 | 2.799077 | 140.498289 | 14.536682 | 17.272518 | 5.749512 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 23.733674 | 37.379507 | 31.201659 | 5.563451 | 4.736863 | 23.123946 | 0 | 9.799819 | 4.992405 | 0 | 33.226698 | 53.050654 | 0 | 11.499024 | 4.736863 | 5.687386 | 11.499024 | 11.60094 | 48.862137 | 0 | 0 | 5.563451 | 47.456974 | 5.022633 | 0 | 0 | 28.07 | 0 | 0 | 0 | 0 | 5.022633 | 54.764507 | 0 | 0 | 42.464569 | 16.847491 | 21.330208 | 6.089299 | 6.231336 | 9.561211 | 0.694568 | 1.81204 | 2.52572 | 13.602471 | 0 | 3.946184 | 2.148282 | 0.277778 | 23 | 0 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 0 | 5 | 0 | 0 | 1 | 1 | 4 | 3.7714 | 93.235 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl |
3,963 | 11.565407 | 11.565407 | 0.17384 | -0.81137 | 0.888344 | 246.306 | 228.162 | 246.125594 | 96 | 0 | 0.310185 | -0.480789 | 0.480789 | 0.310185 | 1.388889 | 2.055556 | 2.555556 | 16.366431 | 9.941464 | 2.239266 | -2.100652 | 2.253956 | -2.100379 | 5.826829 | -0.137904 | 2.749366 | 2.033191 | 447.311448 | 13.120956 | 10.556239 | 10.556239 | 8.575387 | 6.420201 | 6.420201 | 5.061096 | 5.061096 | 3.763351 | 3.763351 | 2.473192 | 2.473192 | -1.64 | 15,088.520034 | 12.807557 | 5.337594 | 2.780762 | 106.827329 | 5.106527 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 24.265468 | 37.313105 | 12.338728 | 5.917906 | 14.695602 | 11.75255 | 0 | 0 | 5.917906 | 38.52493 | 0 | 35.392371 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 16.009896 | 5.917906 | 43.231011 | 24.265468 | 0 | 0 | 0 | 54.37 | 11.887211 | 9.589074 | 0 | 5.917906 | 5.783245 | 36.810189 | 0 | 6.923737 | 24.265468 | 0 | 5.106527 | 0 | 0 | 22.427074 | 8.924606 | 1.931099 | -0.743879 | 7.59905 | 3.516974 | 1.678409 | 0 | 0.466667 | 18 | 1 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 2 | 1 | 3 | 4 | 1 | 0 | 1 | 2 | 2.7864 | 68.5448 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O |
3,964 | 2.869324 | 2.869324 | 0.960997 | 0.960997 | 0.63463 | 234.387 | 208.179 | 234.209599 | 96 | 0 | 0.013593 | -0.299729 | 0.299729 | 0.013593 | 0.647059 | 1.176471 | 1.705882 | 15.250032 | 9.707875 | 2.456772 | -2.566697 | 2.420157 | -2.627737 | 5.001155 | -0.071762 | 2.390602 | 1.561158 | 262.646407 | 11.242276 | 10.982003 | 10.982003 | 8.415816 | 7.897465 | 7.897465 | 6.871993 | 6.871993 | 5.960307 | 5.960307 | 5.252475 | 5.252475 | -0.08 | 18,323.96468 | 10.807066 | 4.23725 | 1.755412 | 105.344783 | 0 | 0 | 0 | 0 | 0 | 0 | 9.799819 | 0 | 0 | 0 | 12.841643 | 57.029433 | 25.173194 | 0 | 0 | 0 | 0 | 9.799819 | 11.835812 | 57.029433 | 26.179026 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.062527 | 0 | 11.835812 | 44.945751 | 0 | 0 | 0 | 0 | 6.48 | 0 | 0 | 0 | 0 | 0 | 23.919494 | 64.703955 | 6.420822 | 0 | 9.799819 | 0 | 0 | 0 | 5.738649 | 0 | 0 | 2.034074 | 1.921994 | 10.458617 | 5.68 | 0 | 1 | 17 | 0 | 2 | 0 | 4 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 4 | 4 | 4 | 2.3451 | 70.021 | 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 | 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 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCN2CC3CC(C2C1)CN4C3CCCC4 |
3,965 | 11.387453 | 11.387453 | 0.016264 | -0.464025 | 0.510405 | 286.239 | 276.159 | 286.047738 | 106 | 0 | 0.185586 | -0.506896 | 0.506896 | 0.185586 | 0.714286 | 1.428571 | 2.142857 | 16.347799 | 10.056691 | 2.185007 | -2.112703 | 2.412425 | -1.987736 | 5.765221 | 0.403425 | 2.400454 | 2.274194 | 864.663967 | 15.1459 | 10.569453 | 10.569453 | 9.952397 | 5.976884 | 5.976884 | 4.51492 | 4.51492 | 3.05867 | 3.05867 | 2.077354 | 2.077354 | -3.15 | 56,060.202076 | 12.862252 | 4.447829 | 2.121592 | 117.66789 | 24.843261 | 28.58297 | 16.927814 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 18.199101 | 23.762553 | 0 | 24.843261 | 0 | 0 | 0 | 0 | 0 | 0 | 46.62153 | 0 | 45.645445 | 5.42879 | 0 | 22.998047 | 0 | 20.42611 | 0 | 0 | 0 | 45.609891 | 0 | 22.647398 | 0 | 111.13 | 5.42879 | 25.220647 | 0 | 40.081994 | 5.563451 | 12.132734 | 24.265468 | 0 | 0 | 0 | 4.417151 | 5.472452 | 0 | 11.387453 | 38.430262 | -0.047689 | -1.093525 | 7.351048 | 0 | 0 | 0 | 0 | 21 | 4 | 6 | 1 | 1 | 2 | 1 | 0 | 1 | 6 | 4 | 6 | 1 | 0 | 0 | 0 | 3 | 2.234 | 73.6952 | 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 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1C2=CC(=C3C(=CC(=O)C=C3O2)O)O)O)O |
3,966 | 10.589503 | 10.589503 | 0.049298 | -0.049298 | 0.860348 | 263.425 | 234.193 | 263.224915 | 108 | 0 | 0.122543 | -0.507341 | 0.507341 | 0.122543 | 0.947368 | 1.368421 | 1.684211 | 16.256296 | 9.78182 | 2.257503 | -2.279357 | 2.391805 | -2.193812 | 5.493817 | 0.422169 | 2.240105 | 3.391222 | 400.550891 | 14.844935 | 13.516128 | 13.516128 | 8.569715 | 7.146074 | 7.146074 | 7.319877 | 7.319877 | 3.364856 | 3.364856 | 2.209084 | 2.209084 | -1.02 | 7,822.448241 | 16.035617 | 5.538547 | 3.970073 | 117.789862 | 10.423316 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 60.598895 | 34.065092 | 6.544756 | 0 | 5.106527 | 0 | 0 | 5.316789 | 0 | 65.840898 | 6.544756 | 28.823089 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 0 | 11.651284 | 17.374737 | 0 | 65.156515 | 12.132734 | 0 | 0 | 0 | 32.26 | 0 | 5.106527 | 0 | 10.829981 | 5.749512 | 24.216416 | 5.563451 | 0 | 0 | 65.915683 | 0 | 0 | 0 | 0 | 13.949207 | 3.216364 | 0.458563 | 4.264352 | 0 | 16.778181 | 0 | 0.647059 | 19 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 2 | 3 | 0 | 0 | 0 | 1 | 4.0967 | 82.8875 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCNCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C |
3,967 | 11.525407 | 11.525407 | 0.045044 | -0.146745 | 0.543848 | 318.377 | 296.201 | 318.169191 | 124 | 0 | 0.174058 | -0.506762 | 0.506762 | 0.174058 | 1.304348 | 2.130435 | 2.782609 | 16.47778 | 10.012448 | 2.152566 | -2.141306 | 2.325943 | -2.037872 | 5.969957 | 0.101018 | 3.027964 | 1.928213 | 641.024947 | 16.65649 | 13.502692 | 13.502692 | 11.130229 | 7.839855 | 7.839855 | 5.378205 | 5.378205 | 3.560562 | 3.560562 | 2.384443 | 2.384443 | -2.44 | 190,728.416154 | 16.922452 | 8.260539 | 4.512378 | 134.615743 | 9.84339 | 11.499024 | 11.607649 | 0 | 0 | 0 | 4.794537 | 0 | 5.213385 | 10.197364 | 18.557944 | 38.318936 | 11.984273 | 12.170333 | 14.637928 | 5.783245 | 0 | 20.624134 | 0 | 45.951583 | 6.606882 | 29.084042 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 38.120788 | 12.841643 | 0 | 54.855784 | 12.132734 | 0 | 0 | 0 | 100.99 | 0 | 9.901065 | 0 | 11.532757 | 35.728523 | 25.683286 | 6.923737 | 12.132734 | 6.923737 | 20.624134 | 4.736863 | 5.78914 | 0 | 11.525407 | 23.993258 | 1.052106 | 1.240001 | 3.381058 | 4.013826 | 4.005204 | 0 | 0.5 | 23 | 2 | 7 | 0 | 0 | 0 | 1 | 1 | 2 | 6 | 2 | 7 | 9 | 0 | 0 | 0 | 2 | 2.4621 | 84.717 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2 |
3,968 | 12.654937 | 12.654937 | 0.03634 | -0.03634 | 0.921448 | 298.39 | 276.214 | 298.179361 | 116 | 0 | 0.272148 | -0.347771 | 0.347771 | 0.272148 | 1.181818 | 1.863636 | 2.590909 | 16.150221 | 9.975779 | 2.386038 | -2.360154 | 2.338871 | -2.483734 | 6.044602 | 0.087817 | 2.929296 | 1.547604 | 708.517279 | 15.26722 | 13.119768 | 13.119768 | 10.63103 | 8.077678 | 8.077678 | 6.681619 | 6.681619 | 5.406338 | 5.406338 | 4.164637 | 4.164637 | -1.88 | 183,989.107406 | 13.760306 | 5.089736 | 2.114188 | 129.829278 | 10.216698 | 0 | 5.693928 | 0 | 5.90718 | 0 | 9.47634 | 0 | 5.098682 | 0 | 18.199101 | 38.797326 | 30.559419 | 5.516701 | 4.794537 | 16.810105 | 0 | 19.997183 | 7.047672 | 43.808809 | 7.047672 | 29.959396 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 45.760769 | 7.047672 | 0 | 36.171752 | 24.265468 | 0 | 10.902925 | 0 | 50.16 | 0 | 4.794537 | 0 | 11.949021 | 17.77761 | 23.744568 | 12.841643 | 4.681803 | 31.31314 | 22.363052 | 0 | 1.780346 | 0 | 15.139879 | 8.56766 | 1.542104 | -0.03634 | 9.428309 | 4.645954 | 0 | 4.098754 | 0.529412 | 22 | 1 | 5 | 0 | 2 | 2 | 1 | 1 | 2 | 4 | 1 | 5 | 2 | 0 | 2 | 2 | 4 | 1.9283 | 85.7752 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2CCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C |
3,969 | 12.523436 | 12.523436 | 0.011633 | 0.011633 | 0.790592 | 306.365 | 288.221 | 306.136828 | 116 | 0 | 0.199606 | -0.43962 | 0.43962 | 0.199606 | 0.956522 | 1.73913 | 2.521739 | 16.351264 | 10.027995 | 2.160624 | -2.274675 | 2.293436 | -2.432926 | 5.920343 | 0.521237 | 2.62585 | 1.91004 | 880.760243 | 15.648054 | 12.78829 | 12.78829 | 11.3265 | 7.907592 | 7.907592 | 5.734219 | 5.734219 | 4.255155 | 4.255155 | 3.051026 | 3.051026 | -2.59 | 352,914.199266 | 14.031085 | 5.893593 | 2.617479 | 133.900134 | 14.633849 | 5.58302 | 11.312973 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 42.464569 | 11.629819 | 37.808844 | 5.386224 | 4.417151 | 16.853427 | 0 | 5.316789 | 0 | 0 | 31.078935 | 64.820631 | 0 | 11.126903 | 15.645489 | 5.884182 | 0 | 0 | 26.179026 | 0 | 0 | 0 | 63.808992 | 0 | 22.096147 | 0 | 45.48 | 0 | 4.794537 | 0 | 5.42879 | 16.853427 | 37.305929 | 0 | 6.066367 | 48.530937 | 10.216698 | 4.417151 | 6.165797 | 0 | 14.647557 | 3.941879 | 2.68814 | 0.659612 | 17.389017 | 0 | 3.507997 | 0 | 0.210526 | 23 | 1 | 4 | 0 | 1 | 1 | 2 | 1 | 3 | 4 | 1 | 4 | 2 | 0 | 1 | 1 | 4 | 2.8696 | 93.0027 | 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 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1)C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4 |
3,970 | 12.75038 | 12.75038 | 0.156074 | -0.65296 | 0.820095 | 384.52 | 352.264 | 384.241293 | 152 | 0 | 0.310118 | -0.459673 | 0.459673 | 0.310118 | 1.25 | 2 | 2.678571 | 16.551989 | 9.722456 | 2.421698 | -2.44547 | 2.451677 | -2.49823 | 5.891395 | -0.160371 | 3.023117 | 1.669712 | 885.344933 | 20.162408 | 17.55296 | 17.55296 | 13.273765 | 10.486451 | 10.486451 | 9.029496 | 9.029496 | 6.745928 | 6.745928 | 5.050189 | 5.050189 | -1.85 | 2,333,453.012915 | 19.465724 | 7.19543 | 3.145037 | 166.823804 | 19.3104 | 6.103966 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.132734 | 64.777534 | 41.646113 | 12.021872 | 14.637928 | 16.87223 | 0 | 9.467009 | 5.917906 | 70.746113 | 13.592428 | 35.522848 | 0 | 0 | 0 | 0 | 0 | 0 | 52.385044 | 15.952222 | 5.917906 | 57.20242 | 24.395945 | 0 | 10.902925 | 0 | 54.7 | 12.207933 | 9.901065 | 0 | 11.887211 | 24.546344 | 12.841643 | 22.029828 | 13.847474 | 0 | 54.758101 | 4.736863 | 7.914341 | 0 | 15.085323 | 11.061739 | 4.10024 | -0.009045 | 7.450948 | 3.038293 | 8.566718 | 2.124775 | 0.608696 | 28 | 1 | 5 | 1 | 1 | 2 | 1 | 1 | 2 | 5 | 1 | 5 | 4 | 0 | 1 | 1 | 4 | 3.4947 | 110.5278 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4 |
3,971 | 12.507811 | 12.507811 | 0.008775 | -0.008775 | 0.728379 | 307.349 | 290.213 | 307.120843 | 116 | 0 | 0.199677 | -0.439619 | 0.439619 | 0.199677 | 0.913043 | 1.695652 | 2.478261 | 16.478717 | 10.028081 | 2.165384 | -2.268812 | 2.294714 | -2.361384 | 5.920314 | 0.120525 | 2.62585 | 1.91004 | 880.005356 | 15.648054 | 12.696538 | 12.696538 | 11.3265 | 7.777836 | 7.777836 | 5.596592 | 5.596592 | 4.149245 | 4.149245 | 2.949543 | 2.949543 | -2.59 | 352,914.199266 | 14.031085 | 5.893593 | 2.617479 | 133.463817 | 14.053924 | 5.58302 | 11.312973 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 42.464569 | 11.629819 | 24.719331 | 18.599988 | 9.154014 | 16.853427 | 0 | 0 | 0 | 0 | 31.203186 | 64.820631 | 0 | 11.126903 | 10.3287 | 5.884182 | 0 | 0 | 26.303277 | 4.736863 | 0 | 0 | 63.808992 | 0 | 22.096147 | 0 | 42.68 | 0 | 4.794537 | 0 | 5.42879 | 30.06719 | 24.216416 | 0 | 6.066367 | 48.530937 | 4.89991 | 9.154014 | 11.508529 | 0 | 14.569432 | 0.614225 | 2.619353 | 0.619612 | 17.283075 | 0 | 2.785774 | 0 | 0.210526 | 23 | 0 | 4 | 0 | 1 | 1 | 2 | 1 | 3 | 4 | 0 | 4 | 2 | 0 | 1 | 1 | 4 | 3.2966 | 90.952 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4 |
3,972 | 13.126032 | 13.126032 | 0.069292 | -1.354012 | 0.308517 | 471.43 | 450.262 | 471.150246 | 178 | 0 | 0.329191 | -0.481229 | 0.481229 | 0.329191 | 1.205882 | 1.911765 | 2.558824 | 16.371555 | 10.10373 | 2.436009 | -2.293334 | 2.333853 | -2.45801 | 6.087558 | -0.140091 | 3.120094 | 1.496534 | 1,226.766593 | 24.568185 | 17.647188 | 17.647188 | 16.150775 | 10.253146 | 10.253146 | 7.792282 | 7.792282 | 5.556738 | 5.556738 | 3.92194 | 3.92194 | -4.62 | 37,661,602.827064 | 22.569549 | 8.725234 | 4.196826 | 190.920913 | 31.564278 | 11.859704 | 5.687386 | 5.948339 | 5.90718 | 23.528992 | 24.183431 | 9.589074 | 4.983979 | 0 | 0 | 30.68629 | 24.216416 | 12.586597 | 29.391204 | 47.017879 | 0 | 15.284746 | 0 | 24.925325 | 33.939788 | 40.182724 | 0 | 0 | 31.726331 | 27.935512 | 0 | 0 | 69.231111 | 9.589074 | 0 | 23.199632 | 29.060005 | 0 | 0 | 0 | 211.05 | 41.898834 | 29.079213 | 0 | 36.206596 | 18.050005 | 0 | 34.065288 | 0 | 0 | 20.601534 | 10.840195 | 0 | 0 | 69.139721 | 23.28078 | 5.624756 | -2.962026 | 3.76801 | -0.669647 | 0.651738 | 0 | 0.3 | 34 | 7 | 14 | 0 | 2 | 2 | 1 | 1 | 2 | 8 | 6 | 14 | 7 | 0 | 1 | 1 | 4 | -0.3594 | 118.9706 | 2 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 3 | 3 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | C1C2CN(C(=O)N2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O |
3,973 | 12.193252 | 12.193252 | 0.086125 | -1.36797 | 0.268129 | 433.381 | 414.229 | 433.134596 | 164 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.064516 | 1.709677 | 2.290323 | 16.371503 | 10.107227 | 2.212919 | -2.137037 | 2.132982 | -2.406302 | 6.01295 | -0.140091 | 2.684158 | 2.000294 | 1,065.48851 | 23.129028 | 15.838548 | 15.838548 | 14.561458 | 8.652917 | 8.652917 | 6.169045 | 6.169045 | 3.8686 | 3.8686 | 2.346082 | 2.346082 | -4.62 | 4,036,221.950139 | 22.666848 | 9.727642 | 6.449397 | 173.207834 | 37.297945 | 17.54709 | 0 | 5.948339 | 11.466447 | 17.969725 | 19.7004 | 9.589074 | 4.983979 | 0 | 0 | 30.68629 | 17.671659 | 0 | 29.391204 | 47.017879 | 0 | 15.284746 | 0 | 18.883484 | 22.100912 | 40.182724 | 0 | 0 | 32.976968 | 27.935512 | 0 | 0 | 50.099757 | 9.589074 | 0 | 23.199632 | 29.060005 | 0 | 0 | 0 | 242.62 | 41.898834 | 23.972686 | 0 | 35.125248 | 0 | 0 | 24.265468 | 0 | 0 | 25.918323 | 21.68039 | 0 | 0 | 63.309793 | 24.711218 | 10.105388 | -3.667163 | 3.240086 | -0.699323 | 0 | 0 | 0.176471 | 31 | 10 | 14 | 0 | 0 | 0 | 1 | 1 | 2 | 8 | 8 | 14 | 8 | 0 | 0 | 0 | 2 | -0.3739 | 108.5257 | 2 | 0 | 0 | 2 | 0 | 2 | 1 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 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 | 1 | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)NC2=C(C(=O)N=C(N2)N)N |
3,974 | 12.243642 | 12.243642 | 0.213992 | -0.255897 | 0.888987 | 250.257 | 240.177 | 250.074228 | 92 | 0 | 0.21114 | -0.352206 | 0.352206 | 0.21114 | 0.947368 | 1.736842 | 2.526316 | 16.144685 | 9.969099 | 2.257716 | -2.15024 | 2.204348 | -2.219533 | 6.241276 | 0.098168 | 2.456148 | 1.97203 | 690.301579 | 13.242276 | 9.959863 | 9.959863 | 9.25402 | 5.83343 | 5.83343 | 4.141982 | 4.141982 | 2.858584 | 2.858584 | 1.964803 | 1.964803 | -2.75 | 33,000.808068 | 11.346641 | 4.494082 | 2.037444 | 109.345386 | 5.316789 | 5.693928 | 0 | 11.56649 | 0 | 0 | 14.573053 | 0 | 0 | 0 | 18.199101 | 24.265468 | 17.96025 | 11.260491 | 9.589074 | 17.253876 | 0 | 4.983979 | 0 | 0 | 5.316789 | 71.691852 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 16.550468 | 0 | 0 | 20.846454 | 60.434472 | 0 | 0 | 0 | 59.06 | 0 | 9.589074 | 0 | 22.957457 | 5.563451 | 5.687386 | 12.272864 | 12.132734 | 30.331835 | 10.300767 | 0 | 0 | 0 | 28.093669 | 2.96488 | 1.595818 | -0.472052 | 12.513977 | 2.803708 | 0 | 0 | 0 | 19 | 1 | 4 | 1 | 0 | 1 | 1 | 1 | 2 | 4 | 1 | 4 | 2 | 0 | 0 | 0 | 3 | 2.4566 | 71.0457 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=CC=N3 |
3,975 | 2.29651 | 2.29651 | 1.115588 | 1.115588 | 0.135851 | 536.888 | 480.44 | 536.438202 | 216 | 0 | -0.028512 | -0.085571 | 0.085571 | 0.028512 | 0.35 | 0.625 | 0.925 | 13.9485 | 10.101768 | 1.883238 | -1.9636 | 2.088424 | -1.758934 | 5.323301 | 0.96706 | 2.858887 | 4.702435 | 1,048.283539 | 30.175151 | 27.220732 | 27.220732 | 18.988979 | 14.654372 | 14.654372 | 11.130439 | 11.130439 | 5.928053 | 5.928053 | 3.412257 | 3.412257 | -3.38 | 174,613,714.847937 | 36.62 | 23.502884 | 24.92835 | 248.007154 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 153.953198 | 94.920658 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 94.920658 | 0 | 153.953198 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 94.920658 | 153.953198 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.683286 | 44.584836 | 0 | 0 | 178.605734 | 0 | 0 | 0 | 0 | 0 | 10.497247 | 0 | 0 | 43.327414 | 21.508672 | 0 | 0.35 | 40 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 | 0 | 0 | 0 | 12.938 | 185.572 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C |
3,976 | 10.538183 | 10.538183 | 0.082639 | -0.780025 | 0.68951 | 287.315 | 270.179 | 287.115758 | 110 | 0 | 0.230801 | -0.453585 | 0.453585 | 0.230801 | 1.142857 | 1.952381 | 2.809524 | 16.69677 | 9.729668 | 2.482716 | -2.43969 | 2.489988 | -2.494251 | 5.529644 | -0.00157 | 3.078461 | 1.698404 | 655.922216 | 14.137464 | 11.528016 | 11.528016 | 10.220347 | 7.453817 | 7.453817 | 6.318146 | 6.318146 | 5.270799 | 5.270799 | 4.348264 | 4.348264 | -1.56 | 173,643.661247 | 12.031032 | 4.001126 | 1.510552 | 121.943288 | 19.686781 | 0 | 11.499024 | 6.792942 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 11.649125 | 29.680459 | 25.04926 | 12.207933 | 19.686781 | 0 | 0 | 4.89991 | 0 | 37.133258 | 13.337699 | 34.908762 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 46.700437 | 6.544756 | 0 | 23.465631 | 23.781859 | 0 | 0 | 0 | 62.16 | 12.207933 | 10.213055 | 0 | 18.752689 | 0 | 36.57281 | 11.136556 | 0 | 18.208754 | 4.89991 | 9.473726 | 10.944878 | 0 | 2.398944 | 20.693 | 3.537562 | 1.450694 | 4.246721 | 1.283772 | 2.111096 | 0 | 0.5 | 21 | 2 | 5 | 1 | 3 | 4 | 1 | 0 | 1 | 5 | 2 | 5 | 0 | 0 | 1 | 1 | 5 | 0.7486 | 74.2176 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 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 | C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4 |
3,977 | 13.088464 | 13.088464 | 0.036517 | -0.317218 | 0.542425 | 437.628 | 398.316 | 437.304227 | 174 | 0 | 0.242767 | -0.39423 | 0.39423 | 0.242767 | 1.375 | 2.09375 | 2.6875 | 16.252892 | 9.769588 | 2.335112 | -2.334758 | 2.409416 | -2.515507 | 6.000078 | -0.123798 | 3.156756 | 2.198917 | 1,015.323101 | 23.629028 | 20.457012 | 20.457012 | 15.123247 | 11.670239 | 11.670239 | 10.029873 | 10.029873 | 6.907705 | 6.907705 | 5.02525 | 5.02525 | -2.53 | 10,445,988.18223 | 24.119127 | 9.533806 | 4.490367 | 192.136543 | 20.307204 | 6.041841 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 6.578936 | 44.562723 | 56.221115 | 29.733117 | 18.165424 | 9.901065 | 22.497491 | 0 | 10.300767 | 5.917906 | 71.379823 | 18.554464 | 53.760561 | 0 | 0 | 10.216698 | 5.687386 | 0 | 0 | 41.735921 | 16.630349 | 5.917906 | 58.587232 | 42.633658 | 0 | 10.902925 | 0 | 68.36 | 0 | 9.901065 | 0 | 35.93064 | 6.420822 | 34.995406 | 11.136556 | 0 | 13.244516 | 80.683073 | 0 | 0 | 0 | 18.723314 | 14.160678 | 5.605524 | 0.085773 | 3.71408 | 8.909722 | 14.721283 | 1.996294 | 0.518519 | 32 | 3 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 3 | 3 | 5 | 7 | 0 | 0 | 0 | 3 | 4.852 | 134.2622 | 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 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C)(CCC=C(C)C)C=C)CO |
3,978 | 13.669631 | 13.669631 | 0.005 | -1.650564 | 0.015926 | 987.179 | 908.555 | 986.609745 | 394 | 0 | 0.245486 | -0.393679 | 0.393679 | 0.245486 | 0.449275 | 0.797101 | 1.202899 | 16.271854 | 10.043294 | 2.333325 | -2.263145 | 2.077702 | -2.605442 | 5.9768 | -0.136074 | 3.273418 | 6.071408 | 1,745.357234 | 52.802025 | 39.961996 | 39.961996 | 32.39137 | 22.675872 | 22.675872 | 16.320368 | 16.320368 | 10.203753 | 10.203753 | 6.108563 | 6.108563 | -6.43 | 75,214,555,804,724.83 | 62.57 | 33.948718 | 26.056611 | 400.922828 | 98.616703 | 48.334727 | 11.919109 | 53.164618 | 0 | 0 | 53.135644 | 0 | 0 | 0 | 6.420822 | 98.571856 | 13.089513 | 18.752689 | 53.363889 | 65.083727 | 0 | 42.534309 | 55.854149 | 152.383699 | 32.785908 | 0 | 0 | 0 | 88.403649 | 0 | 0 | 0 | 168.563223 | 43.150835 | 0 | 91.903165 | 9.984809 | 0 | 0 | 0 | 523.21 | 120.252033 | 53.363889 | 0 | 57.11273 | 45.193621 | 6.923737 | 20.771212 | 0 | 0 | 52.519118 | 45.86934 | 0 | 0 | 125.559005 | 38.991103 | 44.050066 | -8.204035 | -11.78745 | 1.516498 | 5.041481 | 0 | 0.725 | 69 | 26 | 29 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 18 | 29 | 35 | 0 | 0 | 0 | 0 | -8.5246 | 254.0364 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 9 | 0 | 0 | 2 | 2 | 8 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | CC(C(C(=O)NC(CO)C(=O)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)O |
3,979 | 12.86698 | 12.86698 | 0.044539 | -0.044539 | 0.943209 | 323.44 | 298.24 | 323.199762 | 126 | 0 | 0.230295 | -0.360871 | 0.360871 | 0.230295 | 1.333333 | 2.125 | 2.875 | 16.153528 | 9.794508 | 2.358589 | -2.399847 | 2.40411 | -2.471224 | 5.989187 | -0.13388 | 3.010647 | 1.800243 | 815.398335 | 16.844571 | 14.672554 | 14.672554 | 11.63456 | 8.936816 | 8.936816 | 6.940573 | 6.940573 | 5.660535 | 5.660535 | 4.375139 | 4.375139 | -2.07 | 506,980.836694 | 15.457261 | 5.77854 | 2.203566 | 142.681458 | 9.883888 | 0 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 18.208754 | 50.082343 | 42.775879 | 5.917906 | 4.794537 | 22.383209 | 0 | 14.783798 | 5.917906 | 26.310137 | 26.681941 | 41.598868 | 0 | 0 | 0 | 0 | 0 | 0 | 53.41476 | 11.215359 | 5.917906 | 24.974377 | 30.471965 | 0 | 16.476029 | 0 | 39.34 | 0 | 4.794537 | 0 | 11.825086 | 6.041841 | 26.055091 | 27.602932 | 0 | 4.89991 | 61.251 | 0 | 0 | 0 | 20.563768 | 1.33735 | 5.208952 | 0.209943 | 6.820175 | 5.410207 | 6.465514 | 2.150757 | 0.45 | 24 | 1 | 4 | 1 | 1 | 2 | 1 | 1 | 2 | 2 | 1 | 4 | 3 | 0 | 0 | 0 | 4 | 2.906 | 97.8157 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 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 | CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C |
3,980 | 9.47101 | 9.47101 | 0.232669 | 0.232669 | 0.817086 | 254.333 | 236.189 | 254.141913 | 98 | 0 | 0.050584 | -0.395712 | 0.395712 | 0.050584 | 1.421053 | 2.315789 | 3.157895 | 16.251116 | 9.798845 | 2.326354 | -2.390681 | 2.400033 | -2.427131 | 5.978279 | 0.181141 | 2.845748 | 1.966963 | 670.438812 | 12.982763 | 11.057199 | 11.057199 | 9.275188 | 6.898217 | 6.898217 | 5.766206 | 5.766206 | 4.575061 | 4.575061 | 3.66324 | 3.66324 | -1.58 | 49,572.922013 | 11.263749 | 3.954846 | 1.51838 | 112.094567 | 10.090506 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 18.208754 | 36.234868 | 35.604272 | 6.606882 | 5.106527 | 16.476029 | 0 | 9.883888 | 5.917906 | 12.462662 | 20.19931 | 41.598868 | 0 | 0 | 0 | 0 | 0 | 0 | 41.231567 | 6.420822 | 5.917906 | 11.126903 | 30.471965 | 0 | 16.476029 | 0 | 39.26 | 0 | 5.106527 | 0 | 12.524788 | 6.041841 | 12.965578 | 27.602932 | 0 | 0 | 47.403525 | 0 | 0 | 0 | 5.754476 | 10.843222 | 5.377938 | 0.25648 | 6.921818 | 5.503763 | 1.17751 | 2.164793 | 0.375 | 19 | 2 | 3 | 1 | 1 | 2 | 1 | 1 | 2 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 4 | 2.0299 | 76.9735 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO |
3,981 | 11.668741 | 11.668741 | 0.051585 | -4.384117 | 0.117864 | 481.655 | 429.239 | 481.353225 | 194 | 0 | 0.267672 | -0.756118 | 0.756118 | 0.267672 | 0.75 | 1.21875 | 1.6875 | 31.204695 | 10.045076 | 2.152758 | -2.273027 | 2.376187 | -2.373175 | 7.454011 | -0.87 | 2.706393 | 3.401707 | 458.260614 | 24.133699 | 21.395261 | 22.289689 | 15.161614 | 12.824668 | 14.285262 | 9.915067 | 11.325892 | 5.389011 | 6.353112 | 3.307234 | 4.041676 | -0.01 | 4,171,908.012873 | 31.99 | 20.370695 | 24.628866 | 197.581439 | 28.267327 | 19.255605 | 0 | 0 | 7.822697 | 0 | 4.565048 | 0 | 0 | 0 | 90.394418 | 6.420822 | 6.606882 | 34.35678 | 32.832375 | 7.822697 | 0 | 0 | 0 | 102.919206 | 54.1153 | 0 | 0 | 0 | 4.893412 | 0 | 0 | 7.822697 | 69.808825 | 18.349406 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 88.05 | 13.926664 | 14.564987 | 0 | 19.820646 | 17.634669 | 12.841643 | 77.049859 | 0 | 21.143016 | 6.923737 | 13.784357 | 27.217501 | 0 | 11.668741 | 9.813773 | 0 | 0 | 0 | 17.340401 | 3.152023 | 1.446449 | 1 | 32 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 8 | 24 | 0 | 0 | 0 | 0 | 5.053 | 129.5477 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14 | 0 | CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O |
3,982 | 11.779852 | 11.779852 | 0.094568 | -4.134117 | 0.104503 | 482.663 | 429.239 | 482.360501 | 194 | 0 | 0.471985 | -0.38829 | 0.471985 | 0.38829 | 0.71875 | 1.1875 | 1.65625 | 31.204695 | 10.045076 | 2.235299 | -2.237248 | 2.425733 | -2.369961 | 7.469328 | -0.869966 | 2.706393 | 3.401707 | 458.260614 | 24.133699 | 21.434227 | 22.328654 | 15.161614 | 12.842094 | 14.337539 | 9.936409 | 11.389918 | 5.399072 | 6.383294 | 3.313695 | 4.06106 | -0.01 | 4,171,908.012873 | 31.99 | 20.370695 | 24.628866 | 197.581439 | 19.219833 | 19.255605 | 0 | 0 | 0 | 7.822697 | 9.047494 | 4.565048 | 0 | 0 | 90.394418 | 6.420822 | 6.606882 | 34.35678 | 32.832375 | 7.822697 | 0 | 0 | 0 | 102.919206 | 54.1153 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 74.702236 | 18.349406 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 85.22 | 13.926664 | 14.564987 | 0 | 19.820646 | 17.634669 | 12.841643 | 77.049859 | 0 | 21.143016 | 6.923737 | 13.784357 | 27.599021 | 0 | 9.624851 | 9.84155 | 0 | 0 | 0 | 17.453476 | 3.362316 | 1.757674 | 1 | 32 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 8 | 24 | 0 | 0 | 0 | 0 | 5.685 | 131.7665 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14 | 0 | CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O |
3,983 | 11.687235 | 11.687235 | 0.051714 | -4.386471 | 0.089615 | 509.709 | 453.261 | 509.384525 | 206 | 0 | 0.267672 | -0.756118 | 0.756118 | 0.267672 | 0.705882 | 1.147059 | 1.588235 | 31.204695 | 10.038573 | 2.152923 | -2.273027 | 2.376262 | -2.373175 | 7.454013 | -0.87 | 2.756393 | 3.365685 | 486.401523 | 25.547913 | 22.809475 | 23.703902 | 16.161614 | 13.824668 | 15.285262 | 10.622174 | 12.032998 | 5.889011 | 6.853112 | 3.660787 | 4.39523 | -0.01 | 11,123,979.311312 | 33.99 | 22.207738 | 26.592249 | 210.311323 | 28.267327 | 19.255605 | 0 | 0 | 7.822697 | 0 | 4.565048 | 0 | 0 | 0 | 103.236062 | 6.420822 | 6.606882 | 34.35678 | 32.832375 | 7.822697 | 0 | 0 | 0 | 115.76085 | 54.1153 | 0 | 0 | 0 | 4.893412 | 0 | 0 | 7.822697 | 69.808825 | 18.349406 | 0 | 109.656883 | 0 | 0 | 0 | 0 | 88.05 | 13.926664 | 14.564987 | 0 | 19.820646 | 17.634669 | 12.841643 | 89.891503 | 0 | 21.143016 | 6.923737 | 13.784357 | 27.263074 | 0 | 11.687235 | 9.833491 | 0 | 0 | 0 | 20.245471 | 3.161551 | 1.448067 | 1 | 34 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 8 | 26 | 0 | 0 | 0 | 0 | 5.8332 | 138.7817 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 | CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O |
3,984 | 13.644117 | 13.644117 | 0.4566 | -3.355268 | 0.020702 | 1,280.372 | 1,182.596 | 1,279.615689 | 512 | 0 | 0.364068 | -0.477256 | 0.477256 | 0.364068 | 0.579545 | 1.068182 | 1.636364 | 16.785912 | 9.876488 | 2.620085 | -2.524658 | 2.407945 | -2.720871 | 5.764959 | -0.403054 | 1.00302 | 1.419625 | 2,091.847074 | 65.155032 | 49.665396 | 49.665396 | 41.823481 | 30.115164 | 30.115164 | 23.065977 | 23.065977 | 16.273032 | 16.273032 | 11.266943 | 11.266943 | -2.93 | 27,071,064,520,839,620,000 | 75.787158 | 36.501101 | 19.807637 | 508.288974 | 150.54684 | 115.913236 | 25.160107 | 11.814359 | 5.787111 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 83.283994 | 12.841643 | 20.268296 | 63.932906 | 148.563207 | 17.783665 | 0 | 10.633577 | 5.733667 | 275.393961 | 39.641292 | 12.15204 | 0 | 0 | 16.367245 | 0 | 0 | 0 | 315.387991 | 61.752241 | 0 | 104.241893 | 12.15204 | 0 | 0 | 0 | 537.5 | 234.997846 | 101.194577 | 0 | 0 | 6.420822 | 39.530761 | 51.021771 | 6.07602 | 0 | 17.557314 | 53.102297 | 58.947891 | 0 | 38.928067 | 190.362243 | 6.20229 | -7.280262 | -4.714603 | -32.924949 | -1.770677 | 0 | 0.909091 | 88 | 21 | 33 | 0 | 5 | 5 | 0 | 0 | 0 | 30 | 20 | 33 | 35 | 0 | 5 | 5 | 5 | -7.4614 | 294.8514 | 1 | 16 | 16 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | 10 | 0 | CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)N)O |
3,985 | 11.533387 | 11.533387 | 0 | -4.867958 | 0.09316 | 458.508 | 418.188 | 458.240935 | 172 | 0 | 1 | -0.756255 | 1 | 0.756255 | 0.933333 | 1.433333 | 1.966667 | null | null | null | null | null | null | null | null | 2.668016 | 0 | 468.271231 | 21.796836 | 18.928642 | 21.823069 | 13.848354 | 11.018507 | 12.513952 | 7.435447 | 8.630757 | 4.509477 | 4.984837 | 2.829728 | 3.190186 | 0.28 | 1,213,315.027774 | 32.459304 | 22.473092 | 26.315361 | 204.082814 | 24.153961 | 12.710848 | 0 | 0 | 7.822697 | 35.526591 | 9.359585 | 0 | 0 | 0 | 70.44235 | 32.104108 | 6.420822 | 6.606882 | 63.070832 | 13.792002 | 0 | 0 | 0 | 102.919206 | 13.213764 | 12.15204 | 0 | 0 | 34.450698 | 0 | 0 | 7.822697 | 35.286975 | 18.620196 | 0 | 96.81524 | 12.15204 | 0 | 0 | 0 | 116.12 | 26.502851 | 19.359524 | 0 | 42.58499 | 0 | 38.52493 | 44.945751 | 0 | 0 | 23.599525 | 9.630275 | 19.240554 | 0 | 30.315246 | 9.386388 | 0 | -0.434276 | 0 | 18.925623 | 1.239978 | -4.867958 | 0.857143 | 30 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 2 | 9 | 20 | 0 | 0 | 0 | 0 | 1.4093 | 112.1951 | 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 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)[O-])O.[Na+] |
3,986 | 11.545733 | 11.545733 | 0.281973 | -4.617958 | 0.10604 | 436.526 | 395.198 | 436.25899 | 172 | 0 | 0.469171 | -0.462823 | 0.469171 | 0.462823 | 0.862069 | 1.37931 | 1.931034 | 31.204462 | 10.07772 | 2.173277 | -2.117237 | 2.351007 | -2.227728 | 7.458298 | -0.146856 | 2.668016 | 3.377561 | 461.945962 | 21.796836 | 17.967607 | 18.862034 | 13.848354 | 11.035932 | 12.566229 | 7.457468 | 8.696821 | 4.514507 | 4.999928 | 2.832632 | 3.198899 | -0.72 | 1,213,315.027774 | 28.28 | 19.255801 | 23.426628 | 175.669415 | 19.630214 | 12.710848 | 0 | 0 | 0 | 13.792002 | 9.318284 | 4.565048 | 0 | 0 | 70.44235 | 32.104108 | 6.420822 | 6.606882 | 33.513546 | 13.792002 | 0 | 0 | 0 | 102.919206 | 13.213764 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 40.180386 | 18.620196 | 0 | 96.81524 | 12.15204 | 0 | 0 | 0 | 113.29 | 26.502851 | 14.466113 | 0 | 13.027704 | 0 | 32.104108 | 51.366573 | 0 | 0 | 23.599525 | 14.523686 | 19.483184 | 0 | 28.570634 | 9.414166 | 0 | -0.418651 | 0 | 19.042324 | 1.331856 | -4.617958 | 0.857143 | 29 | 3 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 3 | 8 | 20 | 0 | 0 | 0 | 0 | 5.0373 | 114.4139 | 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 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O |
3,987 | 13.09015 | 13.09015 | 0.186752 | -1.128678 | 0.18651 | 460.579 | 424.291 | 460.279804 | 182 | 0 | 0.325695 | -0.479717 | 0.479717 | 0.325695 | 0.909091 | 1.545455 | 2.212121 | 16.36833 | 10.018457 | 2.282214 | -2.227718 | 2.191843 | -2.547966 | 5.924786 | -0.142077 | 3.203279 | 2.165311 | 915.243601 | 24.216968 | 18.886772 | 18.886772 | 15.866611 | 11.412184 | 11.412184 | 8.199615 | 8.199615 | 5.599468 | 5.599468 | 3.670624 | 3.670624 | -2.95 | 18,721,695.460918 | 26.3035 | 13.56393 | 8.156225 | 193.194556 | 37.925086 | 12.083682 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 24.619923 | 56.823439 | 23.52059 | 6.041841 | 19.490139 | 28.68659 | 0 | 15.617556 | 17.201002 | 63.071274 | 13.089513 | 36.025763 | 0 | 0 | 27.83458 | 0 | 0 | 0 | 59.089206 | 20.804433 | 0 | 44.088381 | 30.462312 | 0 | 10.902925 | 0 | 189.35 | 35.909187 | 19.490139 | 0 | 12.841643 | 38.772799 | 22.887198 | 0 | 6.196844 | 24.265468 | 15.617556 | 17.201002 | 0 | 0 | 40.580996 | 15.743777 | 18.718482 | -2.151865 | 4.792519 | 5.355533 | 0.960558 | 0 | 0.521739 | 33 | 10 | 10 | 0 | 0 | 0 | 1 | 1 | 2 | 6 | 7 | 10 | 15 | 0 | 0 | 0 | 2 | 0.3499 | 127.2861 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N |
3,988 | 12.859952 | 12.859952 | 0.070887 | -1.154104 | 0.179561 | 437.541 | 402.261 | 437.263819 | 174 | 0 | 0.325695 | -0.507967 | 0.507967 | 0.325695 | 0.83871 | 1.387097 | 1.935484 | 16.368377 | 10.022921 | 2.275752 | -2.229497 | 2.121633 | -2.548013 | 5.914881 | -0.142078 | 2.734646 | 2.883317 | 697.905794 | 23.225404 | 17.756636 | 17.756636 | 14.777295 | 10.552457 | 10.552457 | 7.506565 | 7.506565 | 4.876678 | 4.876678 | 3.017946 | 3.017946 | -2.69 | 4,080,452.817209 | 26.345323 | 14.338737 | 10.251693 | 182.097965 | 38.047634 | 17.833193 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 18.553556 | 62.889807 | 6.420822 | 6.041841 | 24.596666 | 17.783665 | 0 | 10.633577 | 17.201002 | 63.071274 | 13.089513 | 29.82892 | 0 | 5.749512 | 27.83458 | 0 | 5.749512 | 0 | 59.211755 | 20.804433 | 0 | 44.088381 | 24.265468 | 0 | 0 | 0 | 193.79 | 35.909187 | 24.596666 | 0 | 18.591155 | 44.336251 | 6.420822 | 12.132734 | 12.132734 | 0 | 10.633577 | 17.201002 | 0 | 0 | 36.902735 | 24.016333 | 17.511594 | -2.192765 | 3.277111 | 3.384972 | 0.933354 | 0 | 0.571429 | 31 | 10 | 10 | 0 | 0 | 0 | 1 | 0 | 1 | 7 | 7 | 10 | 15 | 0 | 0 | 0 | 1 | -0.4258 | 117.0942 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | C1=CC(=CC=C1CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N)O |
3,989 | 12.442278 | 12.442278 | 0.279541 | -5.128465 | 0.617772 | 250.24 | 235.12 | 250.10494 | 96 | 0 | 0.44731 | -0.354978 | 0.44731 | 0.354978 | 1.058824 | 1.588235 | 2 | 19.413858 | 10.04167 | 2.54095 | -2.276151 | 2.37282 | -2.422629 | 5.448749 | -0.357834 | 2.146349 | 3.259679 | 407.91295 | 13.483128 | 9.784935 | 9.784935 | 7.460343 | 4.900775 | 4.900775 | 4.732762 | 4.732762 | 2.41857 | 2.41857 | 1.303672 | 1.303672 | -1.11 | 2,755.912503 | 13.952933 | 3.972991 | 2.769164 | 97.310993 | 10.213055 | 5.687386 | 0 | 0 | 5.787111 | 6.176299 | 4.483031 | 0 | 13.171245 | 0 | 12.132734 | 6.066367 | 11.629819 | 21.143016 | 23.3843 | 5.687386 | 0 | 4.483031 | 0 | 11.96341 | 21.143016 | 29.82892 | 0 | 0 | 4.483031 | 18.858631 | 0 | 0 | 37.532369 | 5.787111 | 0 | 5.563451 | 24.265468 | 0 | 0 | 0 | 40.46 | 17.526861 | 13.171245 | 0 | 4.483031 | 5.687386 | 12.132734 | 6.066367 | 27.209383 | 0 | 0 | 10.213055 | 37.606375 | 0 | 0 | 18.272203 | -0.046505 | -3.82125 | 5.149991 | -5.128465 | 0 | 5.300984 | 0.454545 | 17 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 6 | 2 | 0 | 0 | 0 | 1 | 1.583 | 58.1786 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+](C)(C)C1=CC=CC(=C1)C(C(F)(F)F)(O)O |
3,990 | 11.046068 | 11.046068 | 0 | -5.395025 | 0.123571 | 407.135 | 396.047 | 407.002467 | 142 | 0 | 2 | -1 | 2 | 1 | 1.2 | 1.76 | 2.24 | null | null | null | null | null | null | null | null | 2.318918 | -0.000001 | 620.268228 | 16.096012 | 12.158421 | 13.947275 | 9.589935 | 5.297796 | 8.288686 | 3.5862 | 6.371819 | 1.948953 | 4.10872 | 1.23977 | 2.793472 | -1.361169 | 21,540.431146 | 31.412516 | 12.924419 | 13.589199 | 142.223285 | 34.110213 | 0 | 0 | 0 | 13.510083 | 17.943881 | 19.203114 | 8.87568 | 0 | 0 | 6.066367 | 6.066367 | 24.364877 | 11.530193 | 51.68121 | 37.141351 | 0 | 0 | 0 | 0 | 18.468427 | 34.379787 | 0 | 0 | 24.323389 | 11.374773 | 0 | 15.645394 | 37.982957 | 17.964475 | 10.114318 | 0 | 24.265468 | 0 | 0 | 0 | 171.29 | 27.175587 | 24.137826 | 0 | 36.466516 | 5.687386 | 0 | 24.265468 | 0 | 0 | 14.151167 | 9.786823 | 29.038442 | 0 | 37.395681 | 13.18271 | 0.210927 | 0 | 5.459825 | 0 | -0.513755 | -10.329386 | 0.25 | 25 | 3 | 11 | 0 | 0 | 0 | 1 | 0 | 1 | 8 | 3 | 17 | 8 | 0 | 0 | 0 | 1 | -8.7678 | 74.0277 | 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 | 1 | 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 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | [Be+2].C1=CC(=CC(=C1)[N+](=O)[O-])NCCOP(=O)(O)OP(=O)(O)[O-].[F-].[F-].[F-] |
3,991 | 11.086068 | 11.086068 | 0.0454 | -5.145025 | 0.233165 | 342.137 | 330.041 | 342.001803 | 118 | 0 | 0.480673 | -0.382508 | 0.480673 | 0.382508 | 1.285714 | 1.952381 | 2.52381 | 31.270248 | 10.259649 | 2.314693 | -2.124363 | 2.568577 | -2.086966 | 7.602383 | -0.384382 | 2.318918 | 2.440534 | 601.165377 | 16.096012 | 10.356386 | 12.14524 | 9.589935 | 5.315222 | 8.340964 | 3.608221 | 6.437882 | 1.952135 | 4.137354 | 1.24379 | 2.829656 | -1.32 | 21,540.431146 | 17.730813 | 7.09877 | 7.301252 | 118.073138 | 19.997023 | 0 | 0 | 0 | 5.687386 | 15.645394 | 14.638065 | 9.130097 | 4.310631 | 0 | 6.066367 | 6.066367 | 24.364877 | 11.530193 | 37.568021 | 27.020167 | 0 | 0 | 0 | 0 | 18.468427 | 34.379787 | 0 | 0 | 5.316789 | 11.374773 | 0 | 15.645394 | 32.755184 | 17.964475 | 10.114318 | 0 | 24.265468 | 0 | 0 | 0 | 168.46 | 27.175587 | 19.244415 | 0 | 12.232143 | 5.687386 | 0 | 24.265468 | 0 | 0 | 14.151167 | 14.680235 | 29.340664 | 0 | 35.655412 | 13.204253 | 0.231537 | 0 | 5.495034 | 0 | -0.465569 | -10.016886 | 0.25 | 21 | 4 | 11 | 0 | 0 | 0 | 1 | 0 | 1 | 7 | 4 | 13 | 8 | 0 | 0 | 0 | 1 | 1.233 | 70.4925 | 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 | 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 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1=CC(=CC(=C1)[N+](=O)[O-])NCCOP(=O)(O)OP(=O)(O)O |
3,992 | 11.937444 | 11.937444 | 0.064848 | -0.352339 | 0.369824 | 307.394 | 282.194 | 307.189592 | 122 | 0 | 0.250781 | -0.377661 | 0.377661 | 0.250781 | 1.045455 | 1.681818 | 2.272727 | 16.466919 | 10.124127 | 2.048207 | -2.122317 | 2.117011 | -2.240584 | 5.940015 | -0.128817 | 2.529949 | 2.164985 | 472.029305 | 16.372033 | 13.262966 | 13.262966 | 10.540913 | 7.528363 | 7.528363 | 5.396395 | 5.396395 | 3.386764 | 3.386764 | 2.034941 | 2.034941 | -2.08 | 68,288.375555 | 17.970201 | 9.783654 | 6.581243 | 131.011699 | 10.216698 | 0 | 0 | 5.90718 | 5.90718 | 0 | 14.796327 | 5.480097 | 0 | 0 | 12.841643 | 37.107112 | 38.31176 | 0 | 14.796327 | 17.501746 | 0 | 10.796885 | 0 | 32.104108 | 25.54001 | 29.82892 | 0 | 0 | 15.696795 | 5.687386 | 0 | 0 | 37.661713 | 4.794537 | 0 | 42.462097 | 24.265468 | 0 | 0 | 0 | 81.67 | 0 | 9.589074 | 0 | 11.814359 | 18.52903 | 31.370673 | 0 | 5.480097 | 43.260722 | 5.316789 | 5.207253 | 0 | 0 | 24.714037 | 11.229282 | 3.328401 | -0.417187 | 7.470808 | 3.800658 | 0.625458 | 3.915209 | 0.5 | 22 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 6 | 9 | 0 | 0 | 0 | 1 | 1.9383 | 86.1164 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | 4 | 0 | CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO |
3,993 | 12.81132 | 12.81132 | 0.077106 | -4.610209 | 0.750313 | 310.747 | 292.603 | 310.105976 | 114 | 0 | 0.417949 | -0.397028 | 0.417949 | 0.397028 | 1.3 | 1.85 | 2.3 | 35.495692 | 10.022511 | 2.343929 | -2.234756 | 2.383692 | -2.381555 | 6.328749 | -0.136539 | 2.26386 | 3.049342 | 483.730217 | 15.715178 | 11.475579 | 12.231508 | 8.915521 | 6.00798 | 6.385945 | 5.608421 | 6.015621 | 2.667782 | 2.980491 | 1.586444 | 1.814233 | -0.98 | 11,056.690885 | 17.072576 | 5.79232 | 4.539427 | 120.469857 | 16.156983 | 0 | 0 | 0 | 0 | 6.176299 | 0 | 0 | 13.171245 | 0 | 11.60094 | 38.467397 | 12.083682 | 22.377437 | 18.277773 | 17.288326 | 0 | 5.316789 | 0 | 38.590402 | 12.278424 | 28.28227 | 0 | 0 | 11.050456 | 18.858631 | 0 | 11.60094 | 17.190209 | 6.176299 | 0 | 38.002081 | 12.132734 | 5.022633 | 0 | 0 | 58.28 | 23.531103 | 18.277773 | 0 | 22.669766 | 0 | 6.066367 | 6.066367 | 0 | 20.771212 | 5.316789 | 17.334607 | 38.433961 | 5.702657 | 0 | 12.748931 | 3.589013 | 0 | 2.08071 | -5.713519 | 5.769359 | 0 | 0.538462 | 20 | 4 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 7 | 3 | 0 | 0 | 0 | 1 | 3.3625 | 73.5819 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O |
3,994 | 11.82763 | 11.82763 | 0.004231 | -0.814988 | 0.375955 | 396.439 | 372.247 | 396.157288 | 152 | 0 | 0.223368 | -0.507047 | 0.507047 | 0.223368 | 1.103448 | 1.758621 | 2.344828 | 16.346464 | 9.804341 | 2.320934 | -2.259538 | 2.51576 | -2.145679 | 5.998047 | 0.414664 | 2.623921 | 2.594704 | 1,192.634438 | 21.670844 | 16.828966 | 16.828966 | 13.490107 | 9.1589 | 9.1589 | 7.933063 | 7.933063 | 5.131588 | 5.131588 | 3.35813 | 3.35813 | -3.41 | 1,723,220.737312 | 20.327499 | 6.882393 | 3.203178 | 167.562676 | 24.843261 | 33.978027 | 5.749512 | 5.42879 | 0 | 0 | 4.794537 | 0 | 0 | 6.578936 | 31.572619 | 26.334663 | 22.608261 | 5.563451 | 24.843261 | 10.969244 | 0 | 0 | 0 | 39.530761 | 0 | 57.787045 | 0 | 34.321746 | 5.42879 | 0 | 22.998047 | 0 | 20.42611 | 11.835812 | 0 | 38.821852 | 45.648503 | 0 | 22.292943 | 0 | 111.13 | 16.593293 | 25.220647 | 0 | 51.525752 | 5.563451 | 17.705839 | 0 | 19.923495 | 19.923495 | 6.578936 | 4.417151 | 5.84305 | 0 | 11.82763 | 42.686189 | 0.232488 | -1.379967 | 2.153297 | 3.743895 | 11.143417 | 0 | 0.26087 | 29 | 4 | 6 | 1 | 1 | 2 | 1 | 0 | 1 | 6 | 4 | 6 | 4 | 0 | 0 | 0 | 3 | 4.6925 | 112.1232 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCC1=C(C(=C(C2=C1OC3=CC(=O)C(=CC3=C2O)O)O)C(C)(C)C=C)O)C |
3,995 | 11.82763 | 11.82763 | 0.004231 | -0.814988 | 0.375955 | 396.439 | 372.247 | 396.157288 | 152 | 0 | 0.223633 | -0.507047 | 0.507047 | 0.223633 | 1.068966 | 1.724138 | 2.310345 | 16.361555 | 9.804273 | 2.325908 | -2.259932 | 2.52202 | -2.145818 | 6.002226 | 0.411729 | 2.638982 | 2.615923 | 1,192.634438 | 21.670844 | 16.828966 | 16.828966 | 13.506944 | 9.164883 | 9.164883 | 7.905961 | 7.905961 | 5.157007 | 5.157007 | 3.373889 | 3.373889 | -3.41 | 1,794,515.599683 | 20.327499 | 6.882393 | 3.103226 | 167.562676 | 24.843261 | 28.21778 | 5.760247 | 11.178302 | 0 | 0 | 4.794537 | 0 | 0 | 6.578936 | 31.572619 | 32.40103 | 16.541893 | 5.563451 | 24.843261 | 10.969244 | 0 | 0 | 0 | 39.530761 | 0 | 57.787045 | 0 | 34.321746 | 5.42879 | 0 | 22.998047 | 0 | 20.42611 | 11.835812 | 0 | 38.821852 | 45.648503 | 0 | 22.292943 | 0 | 111.13 | 16.593293 | 25.220647 | 0 | 51.525752 | 5.563451 | 11.639472 | 6.066367 | 19.923495 | 19.923495 | 6.578936 | 4.417151 | 5.779948 | 0 | 11.82763 | 43.072795 | 0.097223 | -1.762692 | 2.421551 | 3.691852 | 11.121694 | 0 | 0.26087 | 29 | 4 | 6 | 1 | 1 | 2 | 1 | 0 | 1 | 6 | 4 | 6 | 4 | 0 | 0 | 0 | 3 | 4.6925 | 112.1232 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCC1=C(C(=C(C2=C1OC3=C(C(=O)C=CC3=C2O)O)O)C(C)(C)C=C)O)C |
3,996 | 10.779027 | 10.779027 | 0.110833 | -3.56862 | 0.66982 | 186.236 | 176.156 | 186.046299 | 66 | 0 | 0.237545 | -0.326497 | 0.326497 | 0.237545 | 1.166667 | 1.666667 | 2 | 32.233115 | 10.21169 | 2.049508 | -1.983544 | 2.07023 | -2.116101 | 7.887584 | 0.597517 | 2.031265 | 3.090461 | 355.497695 | 9.190234 | 6.395953 | 7.21245 | 5.537023 | 3.356329 | 4.902648 | 2.393084 | 3.954507 | 1.487587 | 2.416818 | 0.815215 | 1.330655 | -0.91 | 430.628114 | 9.180171 | 3.220378 | 2.036933 | 71.236903 | 5.733667 | 0 | 0 | 10.023291 | 0 | 0 | 0 | 13.556771 | 0 | 0 | 12.132734 | 17.696186 | 6.544756 | 4.895483 | 8.417797 | 10.023291 | 0 | 0 | 10.872641 | 11.44024 | 0 | 29.82892 | 0 | 0 | 10.872641 | 0 | 0 | 0 | 8.417797 | 16.568048 | 0 | 5.563451 | 29.160952 | 0 | 0 | 0 | 86.18 | 10.023291 | 8.417797 | 0 | 4.895483 | 6.544756 | 5.563451 | 12.132734 | 12.132734 | 0 | 0 | 10.872641 | 21.558055 | 0 | 0.110833 | 4.889261 | 6.205471 | 0 | 6.16125 | 0 | 0.393749 | -3.56862 | 0.142857 | 12 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 5 | 2 | 0 | 0 | 0 | 1 | -0.2073 | 45.7066 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1CN)S(=O)(=O)N |
3,997 | 10.917616 | 10.917616 | 0.08341 | 0.08341 | 0.823934 | 342.415 | 318.223 | 342.169985 | 132 | 0 | 0.165854 | -0.503818 | 0.503818 | 0.165854 | 0.96 | 1.64 | 2.32 | 16.477475 | 9.75021 | 2.435364 | -2.456668 | 2.561641 | -2.492248 | 5.873834 | -0.922704 | 2.59408 | 2.108509 | 872.730367 | 17.930357 | 15.088859 | 15.088859 | 11.885377 | 8.532876 | 8.532876 | 7.497956 | 7.497956 | 5.855515 | 5.855515 | 4.410827 | 4.410827 | -2.4 | 498,268.351708 | 16.089258 | 5.296653 | 2.11747 | 147.181735 | 24.169812 | 6.041841 | 22.998047 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 23.259637 | 29.531998 | 34.859695 | 24.169812 | 0 | 0 | 0 | 0 | 18.883484 | 34.859695 | 34.889456 | 0 | 34.12495 | 9.473726 | 0 | 22.998047 | 0 | 49.555781 | 12.841643 | 0 | 22.732195 | 18.199101 | 0 | 11.126903 | 0 | 58.92 | 0 | 10.213055 | 0 | 17.540864 | 22.625927 | 34.996333 | 12.673249 | 13.176165 | 12.132734 | 14.095344 | 9.473726 | 11.56155 | 0 | 0 | 21.703005 | 4.719469 | 1.04652 | 5.975007 | 1.74424 | 1.030264 | 7.55328 | 0.4 | 25 | 2 | 5 | 1 | 1 | 2 | 2 | 0 | 2 | 4 | 2 | 5 | 2 | 0 | 0 | 0 | 4 | 3.0117 | 95.436 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C |
3,998 | 10.623703 | 10.623703 | 0.409634 | 0.409634 | 0.50886 | 333.475 | 306.259 | 333.209264 | 130 | 0 | 0.12361 | -0.507302 | 0.507302 | 0.12361 | 1.08 | 1.84 | 2.6 | 16.256074 | 9.994567 | 2.13379 | -2.08371 | 2.35172 | -1.900193 | 6.087461 | 0.466306 | 2.929546 | 1.97453 | 968.58079 | 17.974327 | 15.609986 | 15.609986 | 11.969234 | 8.979261 | 8.979261 | 7.18852 | 7.18852 | 4.814141 | 4.814141 | 3.358458 | 3.358458 | -2.48 | 505,841.741416 | 17.346505 | 7.182094 | 3.63119 | 149.433284 | 10.090506 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 41.49735 | 64.653599 | 21.852601 | 5.516701 | 5.106527 | 21.80585 | 0 | 4.983979 | 0 | 46.957414 | 0 | 64.756988 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 10.090506 | 6.420822 | 6.923737 | 44.739758 | 53.630085 | 0 | 21.80585 | 0 | 36.02 | 0 | 5.106527 | 0 | 0 | 5.749512 | 41.422769 | 21.918657 | 0 | 12.990104 | 62.172699 | 0 | 0 | 0 | 3.497712 | 13.028892 | 6.826713 | 0.409634 | 10.40425 | 7.409726 | 8.423075 | 0 | 0.304348 | 25 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 3 | 1 | 2 | 2 | 5 | 0 | 0 | 0 | 3 | 6.57032 | 108.3325 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC2=C(C(=C1O)CC=C(C)CCC=C(C)C)NC3=CC=CC=C32 |