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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 10.678993 | 10.678993 | 0.254861 | -1.203981 | 0.41406 | 203.238 | 186.102 | 203.115758 | 82 | 0 | 0.30263 | -0.550018 | 0.550018 | 0.30263 | 1.357143 | 1.857143 | 2.142857 | 16.544255 | 10.204115 | 2.202568 | -2.28441 | 2.037827 | -2.445115 | 5.680982 | -0.872902 | 1.768213 | 4.244431 | 203.342069 | 11.353371 | 9.071771 | 9.071771 | 6.204196 | 4.380117 | 4.380117 | 4.280472 | 4.280472 | 1.478325 | 1.478325 | 1.17499 | 1.17499 | -1.1 | 466.808138 | 12.9 | 4.950243 | 7.544022 | 83.859416 | 19.120958 | 6.544756 | 6.103966 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 19.313864 | 21.143016 | 23.915496 | 11.938611 | 0 | 0 | 0 | 19.448525 | 27.687772 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 50.21338 | 14.325937 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 66.43 | 18.042577 | 14.695602 | 0 | 6.420822 | 11.027787 | 0 | 6.923737 | 0 | 21.143016 | 0 | 4.736863 | 5.394769 | 0 | 21.046693 | 10.3677 | 0 | -1.671852 | 0 | -0.868287 | 1.713789 | 5.683855 | 0.777778 | 14 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | -1.2357 | 48.0774 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
1 | 10.699401 | 10.699401 | 0.14375 | -0.953981 | 0.5093 | 204.246 | 186.102 | 204.123034 | 82 | 0 | 0.306858 | -0.481125 | 0.481125 | 0.306858 | 1.357143 | 1.857143 | 2.142857 | 16.544255 | 10.204115 | 2.227935 | -2.275408 | 2.044413 | -2.43175 | 5.692846 | -0.872876 | 1.768213 | 4.244431 | 203.342069 | 11.353371 | 9.110736 | 9.110736 | 6.204196 | 4.3996 | 4.3996 | 4.302202 | 4.302202 | 1.486279 | 1.486279 | 1.183861 | 1.183861 | -1.1 | 466.808138 | 12.9 | 4.950243 | 7.544022 | 83.859416 | 14.326421 | 6.544756 | 6.103966 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 27.563838 | 23.915496 | 11.938611 | 0 | 0 | 0 | 19.448525 | 27.687772 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 55.319908 | 14.325937 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 63.6 | 18.042577 | 9.589074 | 0 | 6.420822 | 11.027787 | 0 | 6.923737 | 0 | 21.143016 | 0 | 9.84339 | 5.462546 | 0 | 21.178212 | 8.595382 | 0 | -1.394074 | 0 | -0.694676 | 1.774197 | 5.745079 | 0.777778 | 14 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 5 | 5 | 0 | 0 | 0 | 0 | 0.099 | 50.7062 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC(CC(=O)O)C[N+](C)(C)C |
2 | 10.337037 | 10.337037 | 0.180556 | -1.30787 | 0.468289 | 156.137 | 148.073 | 156.042259 | 60 | 0 | 0.33383 | -0.477802 | 0.477802 | 0.33383 | 1.454545 | 2.090909 | 2.545455 | 16.373084 | 9.99549 | 2.24638 | -2.17035 | 2.12714 | -2.307429 | 5.882312 | -0.133989 | 1.93918 | 2.865533 | 228.595073 | 8.430721 | 5.63664 | 5.63664 | 5.125898 | 3.104812 | 3.104812 | 2.247491 | 2.247491 | 1.47316 | 1.47316 | 0.858665 | 0.858665 | -1.13 | 275.363604 | 7.971317 | 2.85575 | 1.470981 | 63.08809 | 15.319582 | 12.207933 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 12.15204 | 6.07602 | 0 | 5.573105 | 20.114119 | 5.969305 | 0 | 0 | 0 | 12.207933 | 0 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 0 | 33.49682 | 4.794537 | 0 | 0 | 23.801165 | 0 | 0 | 0 | 77.76 | 18.177238 | 4.794537 | 0 | 5.573105 | 0 | 0 | 18.22806 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 10.337037 | 26.466667 | -0.180556 | -1.2075 | 0 | 1.584352 | 0 | 0 | 0.285714 | 11 | 3 | 4 | 1 | 0 | 1 | 0 | 0 | 0 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 1 | -0.711 | 36.8724 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(C(C(=C1)C(=O)O)O)O |
3 | 8.236111 | 8.236111 | 0.337963 | -0.337963 | 0.433755 | 75.111 | 66.039 | 75.068414 | 32 | 0 | 0.063384 | -0.392103 | 0.392103 | 0.063384 | 2 | 2.2 | 2.2 | 16.265518 | 10.431014 | 1.813369 | -1.905576 | 1.651886 | -2.139461 | 4.395032 | 0.203211 | 1.378783 | 2.539539 | 20.854753 | 4.284457 | 3.309021 | 3.309021 | 2.270056 | 1.652046 | 1.652046 | 1.084724 | 1.084724 | 0.341112 | 0.341112 | 0 | 0 | -0.08 | 9.651484 | 4.92 | 2.175102 | 3.92 | 31.60326 | 10.840195 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 6.544756 | 6.103966 | 5.106527 | 0 | 0 | 0 | 5.733667 | 13.027704 | 6.544756 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 17.75525 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 46.25 | 0 | 0 | 0 | 6.103966 | 6.544756 | 0 | 0 | 6.923737 | 0 | 0 | 10.840195 | 0 | 0 | 0 | 8.236111 | 4.921296 | 0 | 0 | -0.337963 | 2.013889 | 0 | 1 | 5 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | -0.6741 | 20.7352 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(CN)O |
4 | 10.265139 | 10.265139 | 0.277778 | -4.509159 | 0.4473 | 169.073 | 161.009 | 169.014009 | 60 | 0 | 0.469507 | -0.323983 | 0.469507 | 0.323983 | 1.6 | 2.1 | 2.4 | 31.204461 | 10.43462 | 2.144504 | -2.011168 | 2.34633 | -2.177844 | 7.458623 | -0.11967 | 1.810779 | 3.560527 | 162.275998 | 8.198671 | 5.057949 | 5.952377 | 4.454507 | 2.373303 | 3.903599 | 1.506813 | 2.746166 | 0.621383 | 1.086832 | 0.215009 | 0.527175 | -0.26 | 99.592822 | 9.74 | 3.798894 | 5.869199 | 57.222171 | 15.520491 | 6.606882 | 5.783245 | 0 | 0 | 7.822697 | 9.318284 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 6.544756 | 23.670156 | 13.605942 | 0 | 0 | 5.733667 | 0 | 13.151638 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 7.822697 | 28.721707 | 13.883333 | 0 | 0 | 0 | 0 | 0 | 0 | 109.85 | 20.212824 | 9.359585 | 0 | 6.544756 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 15.520491 | 13.749928 | 0 | 26.380938 | 0 | 4.818887 | -0.552477 | 0 | 0 | -0.915895 | -4.509159 | 0.666667 | 10 | 4 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 7 | 4 | 0 | 0 | 0 | 0 | -1.3765 | 32.0575 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(=O)COP(=O)(O)O)N |
5 | 10.295093 | 10.295093 | 0.115185 | -0.768519 | 0.543108 | 202.553 | 199.529 | 201.978134 | 68 | 0 | 0.294248 | -0.258306 | 0.294248 | 0.258306 | 1.153846 | 1.769231 | 2.230769 | 35.495691 | 10.267028 | 2.168925 | -1.93655 | 2.275035 | -1.922407 | 6.322346 | -0.393642 | 2.035589 | 3.267052 | 378.897043 | 10.008072 | 6.137436 | 6.893365 | 6.019745 | 3.104526 | 3.482491 | 2.149934 | 2.557134 | 1.337233 | 1.656846 | 0.754533 | 0.941088 | -1.69 | 675.815708 | 9.398417 | 3.35931 | 1.909397 | 77.040621 | 0 | 5.022633 | 0 | 0 | 11.374773 | 0 | 20.228637 | 0 | 0 | 0 | 11.60094 | 6.066367 | 6.066367 | 15.912989 | 9.846622 | 22.975712 | 0 | 0 | 0 | 0 | 0 | 43.450371 | 0 | 0 | 0 | 11.374773 | 0 | 11.60094 | 9.846622 | 0 | 20.228637 | 0 | 18.199101 | 5.022633 | 0 | 0 | 86.28 | 15.534008 | 20.228637 | 0 | 10.71002 | 0 | 18.199101 | 0 | 0 | 0 | 0 | 11.60094 | 0 | 5.431623 | 19.034574 | 20.406827 | -0.812994 | 0 | 3.05108 | 0 | 0 | 0 | 0 | 13 | 0 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 0 | 7 | 2 | 0 | 0 | 0 | 1 | 2.1564 | 44.7608 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl |
6 | 5.597298 | 5.597298 | 0.437222 | 0.437222 | 0.661359 | 163.184 | 154.112 | 163.085795 | 62 | 0 | 0.164897 | -0.381731 | 0.381731 | 0.164897 | 1.416667 | 2.25 | 3 | 15.119117 | 10.482929 | 2.044155 | -1.962022 | 2.126689 | -1.960154 | 5.804672 | 0.777046 | 2.485418 | 2.799398 | 405.088982 | 8.552042 | 6.728012 | 6.728012 | 5.825699 | 3.739232 | 3.739232 | 2.461708 | 2.461708 | 1.770223 | 1.770223 | 1.130177 | 1.130177 | -1.65 | 956.885949 | 7.023795 | 2.438648 | 0.827346 | 69.260918 | 10.300767 | 11.844021 | 11.46504 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 0 | 0 | 6.923737 | 6.544756 | 6.32732 | 0 | 16.981741 | 0 | 19.519035 | 0 | 13.468494 | 5.733667 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 19.519035 | 6.544756 | 0 | 6.923737 | 12.65464 | 0 | 11.163878 | 0 | 69.62 | 0 | 0 | 0 | 0 | 11.334563 | 12.191934 | 6.32732 | 6.32732 | 11.490837 | 14.951936 | 5.733667 | 1.923981 | 0 | 12.029945 | 0 | 7.073548 | 0.437222 | 0 | 3.16787 | 2.867433 | 0 | 0.285714 | 12 | 2 | 5 | 0 | 0 | 0 | 0 | 2 | 2 | 5 | 1 | 5 | 1 | 0 | 0 | 0 | 2 | 0.4284 | 45.4094 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN1C=NC2=C(N=CN=C21)N |
7 | 10.094838 | 10.094838 | 0.208796 | -1.696759 | 0.508241 | 148.158 | 136.062 | 148.073559 | 60 | 0 | 0.335063 | -0.479244 | 0.479244 | 0.335063 | 1.7 | 2.1 | 2.2 | 16.415469 | 9.963818 | 2.332354 | -2.233632 | 2.131816 | -2.434431 | 5.729576 | -0.160992 | 1.860816 | 4.172476 | 129.709506 | 8.361807 | 6.034346 | 6.034346 | 4.414719 | 3.047547 | 3.047547 | 2.4515 | 2.4515 | 1.538777 | 1.538777 | 0.459354 | 0.459354 | -0.61 | 102.344884 | 9.39 | 2.984752 | 1.965638 | 59.108185 | 15.319582 | 0 | 6.103966 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 6.923737 | 13.344559 | 0 | 5.601051 | 20.114119 | 5.969305 | 0 | 0 | 0 | 31.973313 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.993905 | 4.794537 | 0 | 20.268296 | 0 | 0 | 0 | 0 | 77.76 | 17.674322 | 4.794537 | 0 | 6.420822 | 0 | 0 | 6.923737 | 6.923737 | 0 | 0 | 15.319582 | 0 | 0 | 10.094838 | 26.174699 | -1.521991 | -1.396435 | 0 | -1.487963 | 2.886852 | 0 | 0.833333 | 10 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 3 | 0 | 0 | 0 | 0 | -0.4071 | 34.5574 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(C)(C(C(=O)O)O)O |
8 | 10.50968 | 10.50968 | 1.831832 | -5.005531 | 0.246748 | 260.135 | 247.031 | 260.029719 | 96 | 0 | 0.469538 | -0.387498 | 0.469538 | 0.387498 | 0.75 | 1.0625 | 1.375 | 31.204462 | 9.849471 | 2.503316 | -2.406822 | 2.407498 | -2.635842 | 7.458602 | -0.219061 | 2.172226 | 2.867033 | 273.723798 | 12.671208 | 7.858307 | 8.752734 | 7.148553 | 4.291845 | 5.822142 | 3.513564 | 4.705537 | 2.331877 | 2.849938 | 1.480021 | 2.046547 | -0.09 | 2,020.170249 | 13.972854 | 4.649267 | 2.773853 | 89.780923 | 35.31946 | 36.623798 | 0 | 0 | 0 | 7.822697 | 4.523747 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 0 | 44.408256 | 7.822697 | 0 | 0 | 0 | 36.623798 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 71.943259 | 9.088795 | 0 | 0 | 0 | 0 | 0 | 0 | 167.91 | 44.446495 | 24.991158 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 14.893351 | 14.537551 | 0 | 16.96955 | 46.148611 | 0 | 0 | 0 | -11.344626 | 0 | -5.005531 | 1 | 16 | 7 | 9 | 1 | 0 | 1 | 0 | 0 | 0 | 7 | 7 | 10 | 2 | 1 | 0 | 1 | 1 | -3.7176 | 46.9511 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O |
9 | 5.054012 | 5.054012 | 0.557099 | 0.557099 | 0.436304 | 98.96 | 94.928 | 97.969005 | 26 | 0 | 0.035889 | -0.125423 | 0.125423 | 0.035889 | 1 | 1.25 | 1.25 | 35.498558 | 10.970235 | 1.612704 | -1.628517 | 1.745902 | -1.633333 | 6.254552 | 1.522489 | 1.370951 | 1.974745 | 6 | 3.414214 | 2.170143 | 3.682 | 1.914214 | 1.034522 | 2.103567 | 0.377964 | 1.133893 | 0.071429 | 0.642857 | 0 | 0 | 0.58 | 6.854753 | 4.58 | 3.58 | 2.58 | 35.710726 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 0 | 0 | 11.760007 | 0 | 0 | 23.20188 | 0 | 0 | 0 | 0 | 11.760007 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 11.760007 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.760007 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 0 | 10.108025 | 0 | 0 | 0 | 1.114198 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1.464 | 21.44 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CCl)Cl |
10 | 8.71963 | 8.71963 | 0.298333 | -0.627037 | 0.313995 | 142.11 | 136.062 | 142.026609 | 54 | 0 | 0.200043 | -0.507674 | 0.507674 | 0.200043 | 0.8 | 1.2 | 1.6 | 16.330641 | 10.259373 | 2.054234 | -1.991298 | 2.36923 | -1.700752 | 5.52213 | 0.360799 | 1.82359 | 3.310533 | 232.919883 | 7.723615 | 4.943555 | 4.943555 | 4.609061 | 2.549128 | 2.549128 | 1.832628 | 1.832628 | 1.054444 | 1.054444 | 0.589755 | 0.589755 | -1.58 | 153.18156 | 6.538765 | 1.98258 | 0.906991 | 56.608338 | 20.42611 | 5.749512 | 11.499024 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 0 | 20.42611 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 0 | 22.998047 | 0 | 0 | 22.998047 | 0 | 20.42611 | 0 | 0 | 0 | 12.132734 | 0 | 0 | 0 | 80.92 | 17.248535 | 0 | 0 | 5.749512 | 0 | 12.132734 | 0 | 0 | 0 | 0 | 20.42611 | 0 | 0 | 0 | 34.828704 | 0 | -2.013333 | 1.851296 | 0 | 0 | 0 | 0 | 10 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 4 | 0 | 0 | 0 | 0 | 1 | 0.509 | 33.1012 | 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 | 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 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C=C(C(=C1O)O)O)O |
11 | 5.597562 | 5.597562 | 0.489969 | 0.489969 | 0.536102 | 181.449 | 178.425 | 179.930033 | 48 | 0 | 0.060661 | -0.084287 | 0.084287 | 0.060661 | 0.888889 | 1.555556 | 2 | 35.499014 | 10.358892 | 1.944445 | -1.9222 | 2.238868 | -1.65938 | 6.426359 | 1.704597 | 1.796568 | 3.171678 | 219.543 | 6.853371 | 4.365944 | 6.633731 | 4.198377 | 2.304981 | 3.438874 | 1.558431 | 2.809267 | 0.881647 | 1.855774 | 0.4705 | 0.996542 | 0.09 | 104.200919 | 7.200011 | 2.7822 | 1.751071 | 68.341202 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34.80282 | 18.199101 | 5.022633 | 10.045267 | 0 | 34.80282 | 0 | 0 | 0 | 0 | 0 | 33.267001 | 0 | 0 | 0 | 0 | 0 | 34.80282 | 0 | 0 | 0 | 0 | 18.199101 | 15.0679 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.0679 | 0 | 0 | 18.199101 | 0 | 0 | 34.80282 | 0 | 16.761481 | 0 | 1.620031 | 0 | 0 | 4.951821 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 3.6468 | 41.472 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | C1=CC(=C(C=C1Cl)Cl)Cl |
12 | 12.103365 | 12.103365 | 0.062426 | -0.775094 | 0.389549 | 352.471 | 320.215 | 352.224974 | 142 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1.08 | 1.76 | 2.44 | 16.365249 | 9.881862 | 2.388897 | -2.168 | 2.339003 | -2.185186 | 5.899153 | -0.136732 | 2.817703 | 2.402833 | 468.706971 | 18.65649 | 15.284098 | 15.284098 | 11.951596 | 9.589125 | 9.589125 | 7.050792 | 7.050792 | 4.91964 | 4.91964 | 3.43724 | 3.43724 | -1.49 | 271,685.710636 | 21.552535 | 11.959634 | 8.432531 | 150.050751 | 10.213055 | 5.783245 | 5.783245 | 0 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 45.103865 | 25.338485 | 31.098277 | 6.103966 | 24.596666 | 17.535795 | 0 | 0 | 11.835812 | 83.656741 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 33.852816 | 14.383612 | 11.835812 | 77.552775 | 12.15204 | 0 | 0 | 0 | 91.67 | 12.073272 | 19.490139 | 0 | 36.243945 | 19.262465 | 38.52493 | 0 | 12.15204 | 0 | 6.923737 | 5.106527 | 0 | 0 | 34.424316 | 18.715539 | 0 | -1.113661 | 0 | 10.383446 | 2.09036 | 0 | 0.75 | 25 | 2 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 2 | 5 | 13 | 1 | 0 | 1 | 1 | 3.6833 | 96.2376 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O |
13 | 11.863737 | 11.863737 | 0.067673 | -0.067673 | 0.732973 | 290.447 | 260.207 | 290.22458 | 118 | 0 | 0.13273 | -0.392551 | 0.392551 | 0.13273 | 0.952381 | 1.714286 | 2.52381 | 16.268897 | 9.449991 | 2.594288 | -2.59524 | 2.653718 | -2.535807 | 5.792728 | -0.141465 | 2.756936 | 1.637065 | 458.482707 | 14.828063 | 13.606174 | 13.606174 | 9.949161 | 9.147394 | 9.147394 | 9.037374 | 9.037374 | 8.431794 | 8.431794 | 7.017787 | 7.017787 | -0.37 | 85,969.521814 | 14.2368 | 4.565587 | 1.837078 | 128.24064 | 5.106527 | 5.783245 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 13.847474 | 79.447356 | 12.841643 | 6.103966 | 9.901065 | 5.783245 | 0 | 0 | 34.501605 | 77.738835 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.993739 | 4.794537 | 34.501605 | 71.634869 | 0 | 0 | 0 | 0 | 37.3 | 0 | 9.901065 | 0 | 11.518957 | 17.116141 | 43.437005 | 32.104108 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 11.863737 | 10.460592 | 0.597766 | 3.52155 | 0 | 10.043116 | 4.846572 | 0 | 0.947368 | 21 | 1 | 2 | 4 | 0 | 4 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 4 | 4 | 3.9591 | 82.7408 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C |
14 | 11.324083 | 11.324083 | 0.167681 | 0.167681 | 0.654842 | 226.32 | 204.144 | 226.168128 | 92 | 0 | 0.219494 | -0.356107 | 0.356107 | 0.219494 | 0.625 | 1.0625 | 1.5 | 16.150796 | 10.127179 | 2.035678 | -2.080351 | 2.022893 | -2.258042 | 5.757932 | -0.122012 | 2.269126 | 2.229819 | 185.05865 | 11.639982 | 9.887564 | 9.887564 | 7.787694 | 6.322462 | 6.322462 | 4.321226 | 4.321226 | 2.805568 | 2.805568 | 1.80706 | 1.80706 | -1.06 | 4,011.814138 | 13.006934 | 8.134006 | 6.428596 | 97.170552 | 10.633577 | 0 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 12.841643 | 25.683286 | 25.931156 | 0 | 9.589074 | 11.814359 | 0 | 10.633577 | 0 | 51.366573 | 13.089513 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 24.903872 | 9.589074 | 0 | 51.366573 | 0 | 0 | 0 | 0 | 58.2 | 0 | 9.589074 | 0 | 11.814359 | 12.841643 | 51.614443 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 22.648167 | 5.816427 | 0 | 0.335361 | 0 | 7.032481 | 1.500898 | 0 | 0.833333 | 16 | 2 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 4 | 0 | 0 | 1 | 1 | 1 | 1.3532 | 62.9554 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCC(=O)NCCCCCC(=O)NCC1 |
15 | 10.388603 | 10.388603 | 0.200324 | -1.197037 | 0.605032 | 169.136 | 162.08 | 169.037508 | 64 | 0 | 0.353542 | -0.479648 | 0.479648 | 0.353542 | 1.5 | 2.166667 | 2.666667 | 16.371942 | 10.114671 | 2.19825 | -2.083402 | 2.063674 | -2.240423 | 6.40327 | -0.137864 | 2.043774 | 2.823644 | 279.130963 | 9.137828 | 6.097295 | 6.097295 | 5.609061 | 3.314448 | 3.314448 | 2.311599 | 2.311599 | 1.434164 | 1.434164 | 0.854745 | 0.854745 | -1.65 | 472.111687 | 8.446618 | 3.16578 | 1.68743 | 68.040304 | 10.213055 | 5.711685 | 6.041841 | 0 | 0 | 11.938611 | 4.992405 | 9.589074 | 0 | 0 | 6.07602 | 12.496842 | 0 | 0 | 19.802129 | 17.650296 | 0 | 0 | 4.992405 | 12.462662 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 33.905191 | 9.589074 | 0 | 6.420822 | 17.144445 | 0 | 0 | 0 | 86.96 | 17.980451 | 9.589074 | 0 | 12.132507 | 0 | 0 | 12.15204 | 0 | 0 | 4.992405 | 10.213055 | 0 | 0 | 24.247714 | 16.96673 | -0.200324 | -2.296019 | -0.943426 | 3.058657 | 0 | 0 | 0.285714 | 12 | 2 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 5 | 2 | 0 | 0 | 0 | 1 | -0.0749 | 40.2516 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | 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 | C1C=CC(=NC1C(=O)O)C(=O)O |
16 | 10.633333 | 10.633333 | 0.944637 | -2.20037 | 0.267999 | 192.123 | 184.059 | 192.027003 | 74 | 0 | 0.380058 | -0.475146 | 0.475146 | 0.380058 | 1.153846 | 1.615385 | 1.923077 | 16.382653 | 10.072786 | 2.323289 | -2.111124 | 1.952514 | -2.420625 | 6.621102 | -0.156864 | 2.122578 | 4.428907 | 233.137266 | 10.593858 | 6.375407 | 6.375407 | 5.91279 | 3.198862 | 3.198862 | 2.193287 | 2.193287 | 1.238186 | 1.238186 | 0.514287 | 0.514287 | -1.31 | 507.296251 | 11.69 | 4.651378 | 2.898041 | 72.225463 | 20.42611 | 12.207933 | 0 | 5.783245 | 0 | 11.75255 | 9.589074 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 34.809721 | 17.535795 | 0 | 0 | 0 | 12.207933 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 56.77672 | 14.383612 | 0 | 0 | 0 | 0 | 0 | 0 | 132.13 | 36.35061 | 14.383612 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.42611 | 0 | 0 | 30.966649 | 33.707025 | 0 | -5.510889 | 0 | -4.051481 | -0.944637 | 0 | 0.5 | 13 | 4 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 4 | 7 | 5 | 0 | 0 | 0 | 0 | -3.0767 | 36.7492 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(C(=O)C(=O)C(=O)O)O)O)O |
17 | 10.30287 | 10.30287 | 0.300926 | -1.26537 | 0.522491 | 154.121 | 148.073 | 154.026609 | 58 | 0 | 0.339119 | -0.504241 | 0.504241 | 0.339119 | 1.272727 | 1.909091 | 2.363636 | 16.368989 | 10.169231 | 2.106147 | -1.988851 | 2.271197 | -1.951758 | 5.911584 | 0.069271 | 1.93918 | 3.273581 | 292.49209 | 8.430721 | 5.48194 | 5.48194 | 5.125898 | 2.868961 | 2.868961 | 1.978458 | 1.978458 | 1.245134 | 1.245134 | 0.703906 | 0.703906 | -1.71 | 275.363604 | 7.397643 | 2.494363 | 1.235986 | 62.340569 | 15.319582 | 5.563451 | 11.499024 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 6.066367 | 12.132734 | 0 | 0 | 20.114119 | 5.969305 | 0 | 0 | 0 | 0 | 0 | 23.762553 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 21.288887 | 0 | 0 | 10.357989 | 18.199101 | 0 | 0 | 0 | 77.76 | 17.468329 | 4.794537 | 0 | 5.563451 | 0 | 0 | 18.199101 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 10.30287 | 26.191759 | -0.300926 | -2.288611 | 3.761574 | 0 | 0 | 0 | 0 | 11 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 1 | 0.796 | 36.7309 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C(=C1)O)O)C(=O)O |
18 | 10.224718 | 10.224718 | 0.058519 | -0.928016 | 0.611802 | 182.175 | 172.095 | 182.057909 | 70 | 0 | 0.30318 | -0.504253 | 0.504253 | 0.30318 | 1.307692 | 2 | 2.615385 | 16.365366 | 10.088221 | 2.063733 | -2.029813 | 2.282589 | -1.969702 | 5.669699 | -0.136472 | 2.072711 | 2.769116 | 319.390782 | 9.844935 | 6.896153 | 6.896153 | 6.109061 | 3.826068 | 3.826068 | 2.678608 | 2.678608 | 1.706491 | 1.706491 | 1.021119 | 1.021119 | -1.71 | 752.394049 | 9.378574 | 3.798672 | 2.365563 | 75.070453 | 15.319582 | 0 | 11.499024 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.132734 | 18.05064 | 6.420822 | 0 | 20.114119 | 5.969305 | 0 | 0 | 0 | 12.841643 | 0 | 23.762553 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 21.288887 | 11.215359 | 0 | 11.984273 | 18.199101 | 0 | 0 | 0 | 77.76 | 5.969305 | 9.901065 | 0 | 24.340667 | 5.563451 | 0 | 6.066367 | 12.132734 | 0 | 0 | 10.213055 | 0 | 0 | 10.224718 | 26.726267 | 0.446667 | -1.380202 | 4.489912 | 0.159306 | 0 | 0 | 0.222222 | 13 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 4 | 3 | 0 | 0 | 0 | 1 | 1.115 | 45.7284 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C(=C1)O)O)CCC(=O)O |
19 | 10.507361 | 10.507361 | 0.099537 | -2.180556 | 0.540569 | 146.142 | 136.062 | 146.057909 | 58 | 0 | 0.343025 | -0.478769 | 0.478769 | 0.343025 | 1.5 | 1.9 | 1.9 | 16.411335 | 9.967589 | 2.384251 | -2.161857 | 2.100395 | -2.440386 | 6.043844 | -0.164107 | 1.850262 | 4.551321 | 147.130751 | 8.361807 | 5.918031 | 5.918031 | 4.447412 | 2.916122 | 2.916122 | 2.075166 | 2.075166 | 1.447893 | 1.447893 | 0.550759 | 0.550759 | -0.9 | 105.464919 | 9.1 | 2.788887 | 1.328862 | 58.475473 | 10.213055 | 0 | 5.783245 | 5.601051 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 6.923737 | 13.344559 | 0 | 0 | 19.802129 | 11.75255 | 0 | 0 | 0 | 25.869347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27.566656 | 9.589074 | 0 | 20.268296 | 0 | 0 | 0 | 0 | 74.6 | 17.353601 | 9.589074 | 0 | 6.420822 | 0 | 6.923737 | 6.923737 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 20.730278 | 17.357546 | -2.180556 | -2.217593 | 0 | -0.099537 | 2.493194 | 0 | 0.666667 | 10 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 3 | 0 | 0 | 0 | 0 | -0.1989 | 33.5576 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(C(=O)C)(C(=O)O)O |
20 | 10.276111 | 10.276111 | 0.768519 | -2.222222 | 0.492314 | 132.115 | 124.051 | 132.042259 | 52 | 0 | 0.342735 | -0.478777 | 0.478777 | 0.342735 | 1.444444 | 1.777778 | 1.777778 | 16.410799 | 10.036544 | 2.345218 | -2.114435 | 2.025422 | -2.413312 | 6.039121 | -0.161753 | 1.650455 | 4.381729 | 131.036985 | 7.654701 | 5.210924 | 5.210924 | 3.886751 | 2.355462 | 2.355462 | 1.933552 | 1.933552 | 1.101982 | 1.101982 | 0.150588 | 0.150588 | -0.9 | 54.465006 | 8.1 | 2.144233 | 1.498831 | 52.110531 | 10.213055 | 0 | 5.783245 | 5.601051 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 19.802129 | 11.75255 | 0 | 0 | 0 | 19.448525 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27.566656 | 9.589074 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 74.6 | 17.353601 | 9.589074 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 20.267778 | 16.860741 | -2.222222 | -2.287037 | 0 | 0 | 1.964074 | 0 | 0.6 | 9 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | -0.589 | 28.9406 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)C(C)(C(=O)O)O |
21 | 10.38287 | 10.38287 | 0.31753 | -1.548195 | 0.297223 | 185.135 | 178.079 | 185.032422 | 70 | 0 | 0.35215 | -0.47758 | 0.47758 | 0.35215 | 1.153846 | 1.692308 | 2 | 16.373043 | 10.168347 | 2.134192 | -1.968688 | 2.010282 | -2.163784 | 6.002158 | -0.135254 | 2.035899 | 5.11252 | 302.004763 | 10.430721 | 6.428573 | 6.428573 | 6.002106 | 3.085181 | 3.085181 | 1.932855 | 1.932855 | 1.092446 | 1.092446 | 0.526984 | 0.526984 | -2.11 | 504.90284 | 10.89 | 4.704289 | 3.19114 | 72.962622 | 15.946722 | 11.9832 | 0 | 0 | 0 | 11.938611 | 4.794537 | 9.589074 | 0 | 0 | 0 | 12.15204 | 0 | 5.573105 | 24.596666 | 18.224771 | 0 | 0 | 5.733667 | 0 | 0 | 23.422184 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 28.437826 | 14.383612 | 0 | 0 | 23.422184 | 0 | 0 | 0 | 117.69 | 23.208754 | 14.383612 | 0 | 0 | 6.286161 | 12.15204 | 0 | 0 | 0 | 0 | 15.946722 | 0 | 0 | 30.456568 | 16.783007 | 3.494887 | -3.050047 | 0 | 1.982252 | 0 | 0 | 0 | 13 | 4 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 6 | 4 | 0 | 0 | 0 | 0 | -0.8765 | 41.689 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(=CC(=C(C(=O)O)N)C(=O)O)C=O |
22 | 11.853704 | 11.853704 | 0.00367 | -3.100173 | 0.238174 | 323.262 | 306.126 | 323.107713 | 126 | 0 | 0.249768 | -0.393578 | 0.393578 | 0.249768 | 1.409091 | 2 | 2.545455 | 16.601732 | 9.926026 | 2.634897 | -2.534241 | 2.34354 | -2.809929 | 6.006813 | -0.432018 | 2.479573 | 2.450652 | 490.627299 | 16.817473 | 11.051593 | 11.051593 | 10.155826 | 6.12818 | 6.12818 | 4.938114 | 4.938114 | 3.592596 | 3.592596 | 2.373824 | 2.373824 | -1.42 | 55,172.974827 | 16.942124 | 5.652676 | 2.244532 | 122.581104 | 41.680811 | 12.207933 | 24.395072 | 11.632165 | 0 | 0 | 10.111326 | 4.992405 | 0 | 10.126435 | 0 | 0 | 0 | 6.606882 | 40.74168 | 11.866734 | 0 | 15.443224 | 10.726072 | 36.368436 | 6.606882 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 100.915631 | 4.794537 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 215.57 | 54.842052 | 35.635153 | 0 | 10.126435 | 0 | 0 | 0 | 0 | 5.316789 | 4.992405 | 10.840195 | 0 | 0 | 15.452222 | 70.071411 | 2.195786 | -1.386718 | -1.758108 | -8.297667 | -1.026927 | 0 | 0.777778 | 22 | 10 | 13 | 0 | 2 | 2 | 0 | 0 | 0 | 12 | 9 | 13 | 3 | 0 | 1 | 1 | 2 | -5.7573 | 64.6481 | 0 | 5 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 3 | 1 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | C(C(C(C1(C(N(C2C(N1O)C(=O)NC(=N2)N)O)O)O)O)O)O |
23 | 11.657917 | 11.657917 | 0.225057 | -1.698009 | 0.275529 | 289.248 | 274.128 | 289.102233 | 112 | 0 | 0.299625 | -0.39358 | 0.39358 | 0.299625 | 1.45 | 2.1 | 2.7 | 16.539147 | 10.017973 | 2.406227 | -2.389449 | 2.284048 | -2.589124 | 5.675015 | -0.059549 | 2.41291 | 2.407847 | 550.119936 | 15.02458 | 10.132602 | 10.132602 | 9.36228 | 5.659566 | 5.659566 | 4.31962 | 4.31962 | 2.980244 | 2.980244 | 1.914941 | 1.914941 | -1.92 | 25,350.034972 | 14.4883 | 5.222412 | 2.27632 | 111.425894 | 36.460544 | 23.93716 | 12.045764 | 5.948339 | 5.559267 | 0 | 10.00179 | 5.063218 | 4.983979 | 0 | 0 | 0 | 0 | 6.606882 | 25.633363 | 17.453588 | 0 | 9.967957 | 0 | 24.477675 | 22.720556 | 10.353804 | 0 | 0 | 21.672941 | 17.453588 | 0 | 0 | 66.685876 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 188.19 | 36.643824 | 25.321372 | 0 | 22.516806 | 0 | 0 | 0 | 0 | 0 | 15.284746 | 10.840195 | 0 | 0 | 17.432356 | 50.306823 | 4.261861 | -0.492473 | -1.332246 | -4.913124 | -0.763197 | 0 | 0.555556 | 20 | 9 | 11 | 0 | 1 | 1 | 0 | 1 | 1 | 10 | 8 | 11 | 3 | 0 | 0 | 0 | 2 | -3.6257 | 66.0525 | 0 | 4 | 4 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(C1C(N(C2=C(N1)C(=O)N=C(N2)N)O)O)O)O)O |
24 | 11.634506 | 11.634506 | 0.241626 | -1.84713 | 0.383016 | 269.217 | 258.129 | 269.076018 | 102 | 0 | 0.254705 | -0.370418 | 0.370418 | 0.254705 | 1.421053 | 2.052632 | 2.631579 | 16.540726 | 10.048737 | 2.458223 | -2.366017 | 2.200829 | -2.63039 | 6.653043 | -0.205446 | 2.33043 | 2.448627 | 527.093369 | 14.317473 | 9.770214 | 9.770214 | 8.824275 | 5.249939 | 5.249939 | 4.015371 | 4.015371 | 2.670416 | 2.670416 | 1.752763 | 1.752763 | -2.17 | 14,348.460439 | 13.2661 | 4.495074 | 2.115693 | 106.114429 | 16.047448 | 5.711685 | 24.395072 | 11.56649 | 5.90718 | 0 | 24.692805 | 4.992405 | 0 | 5.063218 | 0 | 0 | 6.923737 | 0 | 24.697392 | 29.144909 | 0 | 10.380006 | 15.718477 | 25.359255 | 0 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 62.957425 | 14.383612 | 0 | 6.923737 | 9.984809 | 0 | 0 | 0 | 157.68 | 41.620872 | 24.697392 | 0 | 11.022772 | 0 | 6.923737 | 0 | 0 | 0 | 15.301598 | 5.733667 | 0 | 0 | 41.554261 | 21.83634 | 4.702412 | -2.893005 | -1.264815 | -3.090409 | 0.98855 | 0 | 0.444444 | 19 | 5 | 10 | 0 | 2 | 2 | 0 | 0 | 0 | 9 | 4 | 10 | 2 | 0 | 0 | 0 | 2 | -3.2521 | 60.0964 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 2 | 3 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)C(=O)C1=NC2C(N=C(NC2=O)N)N(C1O)O |
25 | 11.85347 | 11.85347 | 0.009312 | -5.814079 | 0.143113 | 527.169 | 511.041 | 526.985575 | 182 | 0 | 0.489543 | -0.38757 | 0.489543 | 0.38757 | 1.125 | 1.71875 | 2.28125 | 31.298091 | 10.064489 | 2.420545 | -2.314782 | 2.658198 | -2.509429 | 7.661529 | 0.008743 | 2.591503 | 2.149332 | 1,100.502305 | 24.6459 | 15.135236 | 17.818518 | 14.42294 | 7.711829 | 12.233016 | 5.778256 | 10.198227 | 3.353394 | 7.156014 | 2.154024 | 5.189715 | -1.6 | 2,860,537.611774 | 26.65072 | 9.335185 | 6.702877 | 175.143524 | 45.610875 | 17.919618 | 17.73315 | 5.948339 | 0 | 29.027358 | 14.525537 | 23.750767 | 13.605241 | 0 | 0 | 0 | 0 | 6.606882 | 66.940636 | 46.633365 | 0 | 9.967957 | 4.992405 | 18.435834 | 17.403767 | 10.353804 | 0 | 0 | 16.356152 | 17.453588 | 0 | 23.468091 | 80.82284 | 26.840155 | 0 | 0 | 9.786942 | 0 | 0 | 0 | 328.11 | 77.235348 | 43.909929 | 0 | 5.063218 | 0 | 0 | 0 | 0 | 0 | 28.105372 | 20.413902 | 44.452762 | 0 | 56.146119 | 40.031785 | 2.69679 | -0.954688 | 0 | -6.697079 | -1.369816 | -17.055874 | 0.444444 | 32 | 11 | 20 | 0 | 1 | 1 | 0 | 1 | 1 | 15 | 10 | 23 | 9 | 0 | 0 | 0 | 2 | -2.9827 | 98.4677 | 0 | 3 | 3 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 1 | 1 | 1 | 0 | 0 | 1 | 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 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(C1=NC2=C(NC(=NC2=O)N)N(C1O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O |
26 | 10.000394 | 10.000394 | 0.400463 | -1.277742 | 0.38034 | 157.125 | 150.069 | 157.037508 | 60 | 0 | 0.351237 | -0.478074 | 0.478074 | 0.351237 | 1.272727 | 1.818182 | 2.181818 | 16.368957 | 10.358414 | 1.96222 | -1.864503 | 1.840678 | -2.084614 | 5.860558 | -0.132875 | 1.860992 | 4.125027 | 228.736782 | 8.853371 | 5.520325 | 5.520325 | 5.036581 | 2.638154 | 2.638154 | 1.624515 | 1.624515 | 0.761536 | 0.761536 | 0.305386 | 0.305386 | -1.78 | 182.377185 | 9.22 | 4.102461 | 4.706618 | 62.436158 | 15.946722 | 5.697039 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 6.07602 | 6.07602 | 6.07602 | 0 | 19.802129 | 11.938611 | 0 | 0 | 5.733667 | 0 | 0 | 23.9251 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 22.151665 | 9.589074 | 0 | 0 | 23.9251 | 0 | 0 | 0 | 100.62 | 17.63565 | 9.589074 | 0 | 0 | 0 | 18.22806 | 0 | 0 | 0 | 0 | 15.946722 | 0 | 0 | 19.846736 | 16.233289 | 4.519626 | -2.431039 | 0 | 2.831389 | 0 | 0 | 0 | 11 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 3 | 0 | 0 | 0 | 0 | -0.4456 | 36.682 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(=CC(=O)O)C=C(C(=O)O)N |
27 | 9.574074 | 9.574074 | 0.168981 | -1.361111 | 0.33235 | 103.077 | 98.037 | 103.026943 | 40 | 0 | 0.32743 | -0.479758 | 0.479758 | 0.32743 | 1.857143 | 2.285714 | 2.285714 | 16.368293 | 10.368072 | 2.062282 | -1.887626 | 1.654976 | -2.305915 | 5.897902 | -0.139405 | 1.645711 | 3.551714 | 90.180809 | 5.861807 | 3.495761 | 3.495761 | 3.180739 | 1.618775 | 1.618775 | 1.000104 | 1.000104 | 0.431763 | 0.431763 | 0.058207 | 0.058207 | -0.9 | 27.977093 | 6.1 | 2.303977 | 1.884314 | 39.926304 | 15.634732 | 6.286161 | 6.041841 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.695602 | 12.255466 | 0 | 0 | 5.733667 | 6.041841 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 23.403834 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 80.39 | 12.011146 | 9.589074 | 0 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 5.733667 | 5.106527 | 0 | 0 | 19.014537 | 7.825741 | 4.648148 | -1.296296 | -1.361111 | 0.168981 | 0 | 0 | 0.333333 | 7 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | -1.4028 | 21.6752 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(=O)C(C(=O)O)N |
28 | 9.977967 | 9.977967 | 0.293426 | -1.198566 | 0.320089 | 141.126 | 134.07 | 141.042593 | 54 | 0 | 0.351237 | -0.476581 | 0.476581 | 0.351237 | 1.4 | 2 | 2.4 | 16.366809 | 10.366353 | 1.954277 | -1.859179 | 1.827143 | -2.083381 | 5.854254 | -0.13225 | 1.880413 | 4.037605 | 193.16961 | 7.983128 | 5.150462 | 5.150462 | 4.680739 | 2.490783 | 2.490783 | 1.448144 | 1.448144 | 0.712413 | 0.712413 | 0.275873 | 0.275873 | -1.58 | 133.509325 | 8.42 | 4.313698 | 3.425514 | 57.641924 | 10.840195 | 11.9832 | 0 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 6.07602 | 12.15204 | 0 | 0 | 14.695602 | 12.255466 | 0 | 0 | 5.733667 | 0 | 0 | 23.9251 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 17.361993 | 9.589074 | 0 | 0 | 23.9251 | 0 | 0 | 0 | 80.39 | 5.969305 | 9.589074 | 0 | 5.697039 | 6.286161 | 12.15204 | 6.07602 | 0 | 0 | 0 | 10.840195 | 0 | 0 | 19.629863 | 8.165822 | 4.65822 | -1.198566 | 0 | 4.077993 | 0 | 0 | 0 | 10 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 3 | 0 | 0 | 0 | 0 | -0.3313 | 35.1102 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(=CC=O)C=C(C(=O)O)N |
29 | 10.167958 | 10.167958 | 0.737415 | -4.652359 | 0.342838 | 216.126 | 203.022 | 216.039889 | 80 | 0 | 0.469171 | -0.393287 | 0.469171 | 0.393287 | 1.538462 | 2 | 2.307692 | 31.204461 | 10.016536 | 2.311667 | -2.25841 | 2.35701 | -2.447142 | 7.458287 | -0.106915 | 1.983283 | 4.019549 | 197.059583 | 10.698671 | 6.991342 | 7.885769 | 5.688487 | 3.402334 | 4.932631 | 2.817428 | 4.05678 | 1.438561 | 1.923982 | 0.452598 | 0.787992 | -0.01 | 355.00762 | 12.99 | 4.47458 | 5.325335 | 74.833344 | 25.106405 | 11.705017 | 0 | 0 | 0 | 7.822697 | 4.523747 | 4.565048 | 0 | 0 | 0 | 6.923737 | 0 | 13.213764 | 34.195201 | 7.822697 | 0 | 0 | 0 | 18.628754 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 50.025187 | 9.088795 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 127.45 | 32.741478 | 4.565048 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 4.523747 | 25.106405 | 14.092796 | 0 | 16.477217 | 26.751812 | -1.838125 | 0 | 0 | -1.564699 | -0.377752 | -4.652359 | 1 | 13 | 5 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 8 | 5 | 0 | 0 | 0 | 0 | -1.8001 | 41.7125 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(CO)(C(COP(=O)(O)O)O)O |
30 | 10.186228 | 10.186228 | 0.630833 | -1.622649 | 0.240769 | 186.119 | 180.071 | 186.016438 | 70 | 0 | 0.342625 | -0.478074 | 0.478074 | 0.342625 | 0.923077 | 1.384615 | 1.692308 | 16.388154 | 10.224495 | 2.13465 | -1.901242 | 1.946645 | -2.101512 | 6.122311 | -0.139949 | 1.953588 | 4.657596 | 282.104628 | 10.430721 | 6.298436 | 6.298436 | 5.947265 | 3.02721 | 3.02721 | 1.888001 | 1.888001 | 0.96251 | 0.96251 | 0.460708 | 0.460708 | -2.11 | 445.417981 | 10.89 | 4.704289 | 4.354984 | 72.416965 | 15.319582 | 5.573105 | 0 | 0 | 0 | 17.907916 | 0 | 14.383612 | 0 | 0 | 6.07602 | 6.07602 | 6.07602 | 0 | 29.703194 | 17.907916 | 0 | 0 | 0 | 0 | 0 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 0 | 33.227498 | 14.383612 | 0 | 0 | 23.801165 | 0 | 0 | 0 | 111.9 | 23.48102 | 14.383612 | 0 | 0 | 12.15204 | 6.07602 | 0 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 30.282041 | 24.649575 | -0.891204 | -4.53106 | 0 | 2.157315 | 0 | 0 | 0 | 13 | 3 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 6 | 4 | 0 | 0 | 0 | 0 | -0.2772 | 40.1304 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(=CC(=O)O)C=C(C(=O)O)C(=O)O |
31 | 9.041667 | 9.041667 | 0.111111 | 0.111111 | 0.328271 | 78.498 | 75.474 | 77.987242 | 24 | 0 | 0.134231 | -0.302058 | 0.302058 | 0.134231 | 2 | 2.25 | 2.25 | 35.495662 | 10.940929 | 1.550979 | -1.486242 | 1.572395 | -1.625873 | 6.23643 | -0.105375 | 1.370951 | 2.296835 | 20 | 3.414214 | 2.07067 | 2.826599 | 1.914214 | 0.911212 | 1.445734 | 0.32097 | 0.629577 | 0.062994 | 0.188982 | 0 | 0 | -0.04 | 6.854753 | 3.96 | 2.96 | 1.96 | 29.568981 | 4.794537 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 0 | 0 | 0 | 5.880003 | 4.794537 | 17.8871 | 0 | 0 | 0 | 0 | 5.880003 | 0 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 12.166164 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 17.07 | 0 | 0 | 0 | 5.880003 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 16.395477 | 0 | 4.817901 | 9.041667 | 0 | 0 | 0.111111 | 0 | 0.640432 | 0 | 0 | 0.5 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0.4241 | 16.784 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C=O)Cl |
32 | 7.743056 | 7.743056 | 0.084877 | 0.084877 | 0.446898 | 80.514 | 75.474 | 80.002892 | 26 | 0 | 0.05663 | -0.395138 | 0.395138 | 0.05663 | 1.75 | 2 | 2 | 35.495662 | 10.890006 | 1.595075 | -1.667152 | 1.628245 | -1.756988 | 6.174545 | 0.321105 | 1.370951 | 1.974745 | 8 | 3.414214 | 2.239392 | 2.995321 | 1.914214 | 1.083489 | 1.618011 | 0.412589 | 0.790554 | 0.084515 | 0.253546 | 0 | 0 | 0.25 | 6.854753 | 4.25 | 3.25 | 2.25 | 30.201693 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 0 | 0 | 5.880003 | 6.606882 | 5.106527 | 11.60094 | 0 | 0 | 0 | 0 | 12.486885 | 0 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 17.593413 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.23 | 0 | 0 | 0 | 6.606882 | 5.880003 | 0 | 0 | 0 | 0 | 0 | 16.707467 | 0 | 4.935957 | 0 | 7.743056 | 0 | 0.347222 | 0 | 0 | 0.084877 | 0 | 1 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0.2175 | 17.8058 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 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 | C(CCl)O |
33 | 10.453765 | 10.453765 | 0.419846 | -1.469329 | 0.491947 | 176.555 | 171.515 | 175.987636 | 60 | 0 | 0.332088 | -0.481076 | 0.481076 | 0.332088 | 1.818182 | 2.454545 | 2.818182 | 35.495843 | 10.231509 | 2.350726 | -2.145069 | 2.275835 | -2.237923 | 6.26504 | -0.146028 | 2.084808 | 2.634899 | 234.736782 | 8.483128 | 5.41173 | 6.167659 | 5.017456 | 2.846876 | 3.22484 | 2.11115 | 2.750933 | 1.130837 | 1.467607 | 0.728969 | 0.982319 | -1.03 | 252.261744 | 8.070301 | 2.542526 | 1.944529 | 67.402617 | 9.84339 | 6.420822 | 0 | 5.060233 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 11.60094 | 6.07602 | 6.07602 | 0 | 19.432465 | 23.53955 | 0 | 0 | 0 | 11.481054 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 22.105371 | 14.325937 | 0 | 6.420822 | 12.15204 | 0 | 0 | 0 | 63.6 | 23.419665 | 9.589074 | 0 | 0 | 0 | 6.07602 | 6.07602 | 0 | 0 | 4.736863 | 16.707467 | 4.494182 | 5.549815 | 20.611288 | 6.846397 | 0 | -1.721667 | 0 | 1.914429 | 0 | 0 | 0.333333 | 11 | 1 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 5 | 2 | 0 | 0 | 0 | 1 | 0.5092 | 36.0688 | 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 | 1 | 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 | 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 | C1=CC(OC1=O)(CC(=O)O)Cl |
34 | 10.463519 | 10.463519 | 0.408704 | -1.831019 | 0.550463 | 176.168 | 164.072 | 176.068473 | 70 | 0 | 0.332943 | -0.480935 | 0.480935 | 0.332943 | 1.083333 | 1.5 | 1.583333 | 16.405713 | 9.903357 | 2.337172 | -2.17987 | 2.153103 | -2.37473 | 5.811922 | -0.161073 | 1.846047 | 4.512146 | 186.235757 | 9.886751 | 6.890188 | 6.890188 | 5.374785 | 3.512378 | 3.512378 | 2.891113 | 2.891113 | 1.596564 | 1.596564 | 0.938393 | 0.938393 | -1.1 | 243.678177 | 10.9 | 4.058687 | 2.50191 | 69.634649 | 15.319582 | 0 | 6.103966 | 0 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 5.917906 | 0 | 5.917906 | 24.908657 | 11.938611 | 0 | 0 | 11.835812 | 19.951441 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33.362159 | 9.589074 | 11.835812 | 13.847474 | 0 | 0 | 0 | 0 | 94.83 | 29.878389 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 15.319582 | 0 | 0 | 20.699815 | 25.823148 | 0 | -4.451759 | 0 | -1.831019 | 3.093148 | 0 | 0.714286 | 12 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 4 | 0 | 0 | 0 | 0 | -0.2113 | 39.6064 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C(C(C(=O)O)O)C(=O)O |
35 | 10.421334 | 10.421334 | 0.697361 | -1.667417 | 0.353194 | 178.14 | 168.06 | 178.047738 | 70 | 0 | 0.371757 | -0.4755 | 0.4755 | 0.371757 | 1.166667 | 1.666667 | 2 | 16.378446 | 10.092681 | 2.218521 | -2.122945 | 1.986978 | -2.326562 | 6.322663 | -0.150518 | 2.021137 | 3.915848 | 176.877124 | 9.723615 | 6.174265 | 6.174265 | 5.48527 | 3.217864 | 3.217864 | 2.249723 | 2.249723 | 1.26428 | 1.26428 | 0.534974 | 0.534974 | -0.98 | 313.276245 | 11.02 | 4.809045 | 3.42242 | 68.063941 | 20.42611 | 6.103966 | 0 | 5.783245 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 0 | 6.420822 | 12.710848 | 30.015184 | 11.75255 | 0 | 0 | 0 | 18.628754 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 50.993475 | 9.589074 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 115.06 | 36.988187 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.42611 | 0 | 0 | 20.362251 | 33.923322 | 0 | -2.866491 | 0 | -3.704861 | -0.714221 | 0 | 0.666667 | 12 | 4 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 4 | 6 | 5 | 0 | 0 | 0 | 0 | -2.2557 | 36.3592 | 1 | 3 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(CO)O)O)C(=O)C(=O)O |
36 | 10.636065 | 10.636065 | 0.446296 | -1.50088 | 0.5339 | 146.142 | 136.062 | 146.057909 | 58 | 0 | 0.372333 | -0.475484 | 0.475484 | 0.372333 | 1.4 | 1.8 | 1.9 | 16.376492 | 9.892741 | 2.313516 | -2.152479 | 2.139328 | -2.335369 | 6.342166 | -0.153929 | 1.860816 | 4.334994 | 159.130751 | 8.361807 | 5.918031 | 5.918031 | 4.414719 | 2.801636 | 2.801636 | 2.676274 | 2.676274 | 1.204209 | 1.204209 | 0.361282 | 0.361282 | -0.9 | 102.344884 | 9.1 | 2.788887 | 1.80446 | 58.475473 | 10.213055 | 0 | 0 | 5.783245 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 0 | 0 | 12.021872 | 19.802129 | 11.75255 | 0 | 0 | 5.41499 | 13.847474 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28.572487 | 9.589074 | 5.41499 | 13.847474 | 0 | 0 | 0 | 0 | 74.6 | 23.774423 | 9.589074 | 0 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 20.680255 | 16.717245 | -1.16088 | -2.463843 | 0 | 0 | 2.310556 | 0 | 0.666667 | 10 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 3 | 0 | 0 | 0 | 0 | -0.3414 | 33.5096 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | CC(C)(CO)C(=O)C(=O)O |
37 | 10.752315 | 10.752315 | 0.226852 | -0.694444 | 0.343981 | 128.127 | 120.063 | 128.047344 | 50 | 0 | 0.374849 | -0.458882 | 0.458882 | 0.374849 | 1.444444 | 2 | 2.111111 | 16.546523 | 9.916842 | 2.411866 | -2.066528 | 2.228236 | -2.2267 | 6.367173 | -0.14709 | 1.96506 | 2.862225 | 169.141786 | 7.068914 | 5.431852 | 5.431852 | 4.038511 | 2.754601 | 2.754601 | 2.78914 | 2.78914 | 1.364184 | 1.364184 | 0.653356 | 0.653356 | -0.86 | 98.25302 | 6.26285 | 1.558993 | 0.822949 | 52.99472 | 4.736863 | 6.606882 | 0 | 5.783245 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 13.847474 | 0 | 5.41499 | 14.325937 | 11.75255 | 0 | 0 | 5.41499 | 13.847474 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.359432 | 14.325937 | 5.41499 | 13.847474 | 0 | 0 | 0 | 0 | 43.37 | 17.167541 | 9.589074 | 0 | 6.606882 | 0 | 0 | 0 | 13.847474 | 0 | 4.736863 | 0 | 4.491898 | 0 | 21.170255 | 0 | -0.586227 | -1.108796 | 0 | 0 | 3.616204 | 0 | 0.666667 | 9 | 0 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 0 | 1 | 1 | 1 | 0.1385 | 29.747 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | CC1(COC(=O)C1=O)C |
38 | 9.10912 | 9.10912 | 0.016204 | -1.107963 | 0.353173 | 164.157 | 152.061 | 164.068473 | 66 | 0 | 0.157226 | -0.393567 | 0.393567 | 0.157226 | 1.272727 | 1.909091 | 2.454545 | 16.625242 | 10.022506 | 2.346801 | -2.331797 | 2.175576 | -2.492443 | 4.809579 | -0.23897 | 1.964324 | 2.512107 | 128.14105 | 8.430721 | 5.920717 | 5.920717 | 5.147066 | 3.45364 | 3.45364 | 2.605401 | 2.605401 | 1.730089 | 1.730089 | 1.082639 | 1.082639 | -0.2 | 278.933985 | 8.892593 | 3.464719 | 1.881808 | 63.848611 | 25.162973 | 12.207933 | 6.290027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.420822 | 12.710848 | 25.162973 | 0 | 0 | 0 | 0 | 31.022748 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 51.634917 | 4.736863 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 90.15 | 31.208808 | 0 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 0 | 0 | 25.162973 | 4.713657 | 0 | 0 | 35.641852 | 0 | 0 | 0 | -4.114722 | -0.407454 | 0 | 1 | 11 | 4 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 4 | 5 | 1 | 0 | 1 | 1 | 1 | -2.1922 | 34.5962 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(C(C(OC1O)CO)O)O |
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