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 |
39 | 10.954227 | 10.954227 | 0.091288 | -4.678982 | 0.359484 | 242.189 | 231.101 | 242.001396 | 82 | 0 | 0.523844 | -0.502235 | 0.523844 | 0.502235 | 1.571429 | 2.142857 | 2.571429 | 32.166365 | 10.264757 | 2.147433 | -2.017163 | 2.357911 | -2.031102 | 7.981227 | -0.117245 | 2.085127 | 4.108533 | 269.495295 | 11.190234 | 7.413411 | 9.124335 | 6.365191 | 3.517734 | 6.441877 | 2.265053 | 4.442624 | 1.120585 | 2.112995 | 0.507133 | 1.133811 | -0.49 | 717.283602 | 13.51 | 6.080143 | 6.965785 | 85.204848 | 9.630275 | 6.26208 | 5.759165 | 5.783245 | 0 | 7.822697 | 14.58136 | 4.565048 | 11.761885 | 0 | 0 | 6.255769 | 12.173675 | 0 | 28.776683 | 25.367827 | 0 | 0 | 0 | 6.420822 | 12.008623 | 12.021245 | 0 | 0 | 0 | 0 | 0 | 19.584582 | 32.685218 | 13.883333 | 0 | 6.420822 | 12.021245 | 0 | 0 | 0 | 104.06 | 19.365107 | 9.359585 | 0 | 6.420822 | 12.014934 | 0 | 11.761885 | 6.255769 | 0 | 4.523747 | 14.893351 | 13.99266 | 1.417462 | 27.438553 | 8.941633 | 0 | -0.886765 | 0 | 2.247662 | 0 | -4.678982 | 0.5 | 14 | 3 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 3 | 8 | 6 | 0 | 0 | 0 | 0 | 0.8173 | 51.8469 | 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 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CSCCC(=O)C(=COP(=O)(O)O)O |
40 | 10.890386 | 10.890386 | 0.15922 | -1.50219 | 0.336982 | 214.173 | 204.093 | 214.047738 | 82 | 0 | 0.370429 | -0.501828 | 0.501828 | 0.370429 | 1 | 1.6 | 2.066667 | 16.396269 | 10.183413 | 2.022545 | -1.897194 | 1.941146 | -2.001815 | 5.917964 | -0.137909 | 2.139115 | 4.07102 | 325.494271 | 11.844935 | 7.71265 | 7.71265 | 6.930428 | 3.984317 | 3.984317 | 2.576228 | 2.576228 | 1.340595 | 1.340595 | 0.631338 | 0.631338 | -2.11 | 1,294.164288 | 12.89 | 6.35987 | 6.999526 | 85.146849 | 15.319582 | 0 | 5.783245 | 5.759165 | 0 | 11.938611 | 9.589074 | 4.794537 | 0 | 0 | 6.07602 | 12.15204 | 6.420822 | 6.420822 | 29.703194 | 17.721856 | 0 | 0 | 0 | 12.841643 | 0 | 23.987225 | 0 | 0 | 0 | 0 | 0 | 0 | 33.041438 | 14.383612 | 0 | 12.841643 | 23.987225 | 0 | 0 | 0 | 111.9 | 23.48102 | 14.383612 | 0 | 12.841643 | 0 | 18.22806 | 0 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 31.034727 | 25.113769 | 0 | -3.928302 | 0 | 2.446473 | 0 | 0 | 0.222222 | 15 | 3 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 6 | 6 | 0 | 0 | 0 | 0 | 0.503 | 49.3644 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 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 | 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 | C(CC(=O)O)C(=O)C=CC=C(C(=O)O)O |
41 | 9.86888 | 9.86888 | 0.24537 | -1.559167 | 0.489464 | 148.114 | 140.05 | 148.037173 | 58 | 0 | 0.332032 | -0.481229 | 0.481229 | 0.332032 | 1.3 | 1.8 | 2.1 | 16.400263 | 10.186037 | 2.131746 | -1.998312 | 1.954613 | -2.197158 | 5.731836 | -0.147356 | 1.820357 | 3.49073 | 140.973737 | 8.146264 | 5.149701 | 5.149701 | 4.536581 | 2.664138 | 2.664138 | 1.786449 | 1.786449 | 0.9167 | 0.9167 | 0.383669 | 0.383669 | -1.1 | 111.041752 | 8.9 | 3.837557 | 3.848566 | 56.904765 | 15.319582 | 0 | 6.103966 | 0 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 0 | 6.420822 | 6.420822 | 0 | 24.908657 | 11.938611 | 0 | 0 | 0 | 18.94561 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33.362159 | 9.589074 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 94.83 | 18.042577 | 9.589074 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 19.691187 | 24.604508 | 0 | -2.498565 | 0 | -2.130463 | 0 | 0 | 0.6 | 10 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 4 | 0 | 0 | 0 | 0 | -0.7033 | 30.5124 | 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 | C(CC(=O)O)C(C(=O)O)O |
42 | 9.358796 | 9.358796 | 2.064815 | -2.518519 | 0.370704 | 118.044 | 116.028 | 117.99132 | 46 | 0 | 0.132558 | -0.54689 | 0.54689 | 0.132558 | 1.25 | 1.5 | 1.5 | 16.436347 | 10.374715 | 2.022796 | -2.099412 | 1.72229 | -2.470929 | 5.928694 | -0.335777 | 1.640336 | 3.827496 | 102.84219 | 6.732051 | 3.657557 | 3.657557 | 3.553418 | 1.652046 | 1.652046 | 1.040608 | 1.040608 | 0.446521 | 0.446521 | 0.096225 | 0.096225 | -1.1 | 39.368066 | 6.9 | 2.269813 | 1.565406 | 44.174881 | 24.908657 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.938611 | 24.908657 | 11.938611 | 0 | 0 | 0 | 6.103966 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 0 | 23.149104 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 100.49 | 18.042577 | 19.802129 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 18.717593 | 26.597222 | 0 | -4.12963 | 0 | -2.518519 | 0 | 0 | 0.333333 | 8 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 5 | 2 | 0 | 0 | 0 | 0 | -4.1529 | 16.0208 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(=O)[O-])(C(=O)[O-])O |
43 | 9.509907 | 9.509907 | 1.752315 | -2.296296 | 0.385959 | 120.06 | 116.028 | 120.005873 | 46 | 0 | 0.343903 | -0.478877 | 0.478877 | 0.343903 | 1.125 | 1.375 | 1.375 | 16.436347 | 10.374715 | 2.203763 | -1.933601 | 1.789685 | -2.282016 | 5.950025 | -0.160495 | 1.640336 | 3.827496 | 102.84219 | 6.732051 | 3.735488 | 3.735488 | 3.553418 | 1.691011 | 1.691011 | 1.079012 | 1.079012 | 0.46783 | 0.46783 | 0.105628 | 0.105628 | -1.1 | 39.368066 | 6.9 | 2.269813 | 1.565406 | 44.174881 | 15.319582 | 0 | 0 | 6.103966 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 24.908657 | 11.938611 | 0 | 0 | 0 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33.362159 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 94.83 | 18.042577 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 19.019815 | 23.447778 | 0 | -3.50463 | 0 | -2.296296 | 0 | 0 | 0.333333 | 8 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 2 | 0 | 0 | 0 | 0 | -1.4835 | 21.2784 | 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 | C(C(=O)O)(C(=O)O)O |
44 | 10.593834 | 10.593834 | 0.873989 | -4.784925 | 0.253127 | 258.119 | 247.031 | 258.014069 | 94 | 0 | 0.469171 | -0.4755 | 0.4755 | 0.469171 | 1.1875 | 1.6875 | 2.0625 | 31.204461 | 10.092588 | 2.255274 | -2.159959 | 2.353263 | -2.333936 | 7.458292 | -0.150497 | 2.119659 | 4.091652 | 307.121071 | 12.930721 | 7.885189 | 8.779616 | 7.131716 | 3.95546 | 5.485756 | 2.853491 | 4.092844 | 1.490692 | 1.976113 | 0.697834 | 1.044759 | -0.83 | 1,507.07722 | 15.17 | 6.041289 | 6.61647 | 89.52133 | 25.106405 | 6.103966 | 0 | 5.783245 | 0 | 13.792002 | 9.318284 | 9.359585 | 0 | 0 | 0 | 0 | 6.420822 | 12.710848 | 43.784275 | 19.575247 | 0 | 0 | 0 | 18.628754 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 55.67377 | 18.67787 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 161.59 | 44.810884 | 14.154123 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 25.106405 | 14.05939 | 0 | 37.177331 | 26.288687 | 0 | -3.106587 | 0 | -4.410031 | -0.91831 | -4.784925 | 0.666667 | 16 | 5 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 5 | 10 | 7 | 0 | 0 | 0 | 0 | -2.1387 | 47.2695 | 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 | 0 | 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(C(COP(=O)(O)O)O)O)C(=O)C(=O)O |
45 | 10.474306 | 10.474306 | 0.344907 | -1.329306 | 0.571526 | 130.143 | 120.063 | 130.062994 | 52 | 0 | 0.371941 | -0.475493 | 0.475493 | 0.371941 | 1.555556 | 2 | 2.111111 | 16.375675 | 10.04645 | 2.169399 | -1.993284 | 2.00383 | -2.194927 | 6.328946 | -0.150382 | 1.84345 | 3.880888 | 128.264663 | 7.439158 | 5.548167 | 5.548167 | 4.091423 | 2.863236 | 2.863236 | 1.978699 | 1.978699 | 1.270742 | 1.270742 | 0.396181 | 0.396181 | -0.86 | 75.581432 | 8.14 | 3.222126 | 2.258042 | 53.68124 | 5.106527 | 0 | 0 | 5.783245 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 6.420822 | 5.917906 | 0 | 14.695602 | 11.75255 | 0 | 0 | 5.917906 | 20.268296 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 9.589074 | 5.917906 | 20.268296 | 0 | 0 | 0 | 0 | 54.37 | 11.75255 | 9.589074 | 0 | 5.917906 | 6.420822 | 0 | 0 | 13.847474 | 0 | 0 | 5.106527 | 0 | 0 | 20.424398 | 8.133981 | 0 | -2.370972 | 0 | 0.588426 | 3.390833 | 0 | 0.666667 | 9 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0.6862 | 32.0978 | 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 | 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)C(=O)C(=O)O |
46 | 10.239954 | 10.239954 | 0.203241 | -1.52662 | 0.490647 | 145.114 | 138.058 | 145.037508 | 56 | 0 | 0.371663 | -0.475501 | 0.475501 | 0.371663 | 1.2 | 1.7 | 2 | 16.375551 | 10.200407 | 2.108037 | -1.892813 | 1.88215 | -2.169495 | 6.324185 | -0.148816 | 1.820357 | 3.604157 | 174.486764 | 8.146264 | 5.163522 | 5.163522 | 4.536581 | 2.581761 | 2.581761 | 1.694642 | 1.694642 | 0.836998 | 0.836998 | 0.343664 | 0.343664 | -1.39 | 111.041752 | 8.61 | 3.600317 | 3.592178 | 56.81771 | 10.840195 | 0 | 0 | 11.690425 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 0 | 0 | 12.841643 | 0 | 19.490139 | 17.65973 | 0 | 0 | 5.733667 | 12.841643 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 22.766257 | 14.383612 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 97.46 | 17.65973 | 14.383612 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 0 | 5.733667 | 5.106527 | 0 | 0 | 30.053531 | 7.993232 | 4.656802 | -3.185509 | 0 | -0.518056 | 0 | 0 | 0.4 | 10 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 5 | 4 | 0 | 0 | 0 | 0 | -1.0944 | 31.0712 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C(CC(=O)N)C(=O)C(=O)O |
47 | 10.243056 | 10.243056 | 0.395833 | -1.347222 | 0.527564 | 116.116 | 108.052 | 116.047344 | 46 | 0 | 0.37193 | -0.475493 | 0.475493 | 0.37193 | 1.375 | 1.75 | 1.75 | 16.375657 | 10.119567 | 2.139154 | -1.933316 | 1.915775 | -2.175772 | 6.32804 | -0.150068 | 1.640336 | 3.842578 | 114.84219 | 6.732051 | 4.84106 | 4.84106 | 3.553418 | 2.325231 | 2.325231 | 1.824104 | 1.824104 | 0.735163 | 0.735163 | 0.246951 | 0.246951 | -0.86 | 39.368066 | 7.14 | 2.448194 | 1.728094 | 47.316297 | 5.106527 | 0 | 0 | 5.783245 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 0 | 5.917906 | 0 | 14.695602 | 11.75255 | 0 | 0 | 5.917906 | 13.847474 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 9.589074 | 5.917906 | 13.847474 | 0 | 0 | 0 | 0 | 54.37 | 17.670456 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 5.106527 | 0 | 0 | 20.034259 | 8.00287 | 0 | -2.474537 | 0 | 0 | 3.104074 | 0 | 0.6 | 8 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0.2961 | 27.4808 | 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 | 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)C(=O)C(=O)O |
48 | 10.502353 | 10.502353 | 0.883804 | -2.236435 | 0.289313 | 194.139 | 184.059 | 194.042653 | 76 | 0 | 0.374612 | -0.475423 | 0.475423 | 0.374612 | 1.153846 | 1.615385 | 1.923077 | 16.396726 | 10.051543 | 2.329062 | -2.181144 | 2.006799 | -2.456303 | 6.341361 | -0.159058 | 2.122578 | 4.327344 | 201.159448 | 10.593858 | 6.491722 | 6.491722 | 5.91279 | 3.33627 | 3.33627 | 2.354755 | 2.354755 | 1.384192 | 1.384192 | 0.600023 | 0.600023 | -1.02 | 507.296251 | 11.98 | 4.873487 | 3.070999 | 72.858175 | 25.532637 | 12.207933 | 6.103966 | 0 | 5.783245 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 35.121711 | 11.75255 | 0 | 0 | 0 | 18.311899 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 62.203968 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 135.29 | 36.671331 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.532637 | 0 | 0 | 20.493686 | 42.776007 | 0 | -3.558621 | 0 | -5.993935 | -0.883804 | 0 | 0.666667 | 13 | 5 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 5 | 7 | 5 | 0 | 0 | 0 | 0 | -3.2849 | 37.749 | 1 | 4 | 4 | 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(C(C(=O)C(=O)O)O)O)O)O |
49 | 10.184398 | 10.184398 | 0.425463 | -1.582176 | 0.521625 | 146.098 | 140.05 | 146.021523 | 56 | 0 | 0.371665 | -0.48122 | 0.48122 | 0.371665 | 1 | 1.5 | 1.8 | 16.377438 | 10.209481 | 2.115892 | -1.884394 | 1.894704 | -2.130732 | 6.323823 | -0.149453 | 1.820357 | 3.604157 | 170.877124 | 8.146264 | 5.033386 | 5.033386 | 4.536581 | 2.516693 | 2.516693 | 1.622067 | 1.622067 | 0.804463 | 0.804463 | 0.327397 | 0.327397 | -1.39 | 111.041752 | 8.61 | 3.600317 | 3.592178 | 56.272053 | 10.213055 | 0 | 0 | 5.783245 | 0 | 11.938611 | 9.589074 | 4.794537 | 0 | 0 | 0 | 0 | 6.420822 | 6.420822 | 24.596666 | 17.721856 | 0 | 0 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27.93491 | 14.383612 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 91.67 | 30.563499 | 14.383612 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 29.734937 | 15.951406 | 0 | -3.821065 | 0 | -0.865278 | 0 | 0 | 0.4 | 10 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 5 | 4 | 0 | 0 | 0 | 0 | -0.4951 | 29.5126 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 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(CC(=O)O)C(=O)C(=O)O |
50 | 12.655074 | 12.655074 | 0.025648 | -5.575941 | 0.051367 | 867.658 | 823.306 | 867.167638 | 312 | 0 | 0.480708 | -0.392645 | 0.480708 | 0.392645 | 1.036364 | 1.690909 | 2.327273 | 32.166581 | 9.868617 | 2.50042 | -2.29562 | 2.609025 | -2.461797 | 8.132182 | -0.136594 | 3.635977 | 1.500388 | 1,813.874639 | 41.517933 | 29.676113 | 33.175891 | 25.338461 | 16.075437 | 21.582222 | 12.766093 | 18.101176 | 7.841494 | 12.005758 | 4.610194 | 8.304352 | -2.48 | 207,597,120,180.303 | 46.899124 | 19.310081 | 13.846771 | 316.672583 | 55.997336 | 36.259886 | 22.808218 | 11.814359 | 0 | 23.468091 | 32.521953 | 28.64708 | 4.310631 | 0 | 32.533097 | 6.923737 | 30.678179 | 31.562956 | 85.590721 | 69.141353 | 0 | 30.152612 | 11.332897 | 70.863504 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 133.917862 | 50.697492 | 11.332897 | 40.343672 | 12.65464 | 0 | 11.163878 | 0 | 383.86 | 96.576844 | 62.971985 | 0 | 47.360206 | 0 | 28.983625 | 20.771212 | 6.923737 | 0 | 34.419891 | 19.518025 | 61.980468 | 0.946644 | 87.326452 | 35.48126 | 4.231775 | -1.837778 | 0 | -7.805512 | 3.418365 | -16.40834 | 0.692308 | 55 | 11 | 25 | 0 | 1 | 1 | 0 | 2 | 2 | 20 | 10 | 29 | 21 | 0 | 1 | 1 | 3 | -1.3184 | 187.9429 | 0 | 3 | 3 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(C(C)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
51 | 12.651973 | 12.651973 | 0.023783 | -5.579364 | 0.04079 | 865.642 | 823.306 | 865.151988 | 310 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1.054545 | 1.709091 | 2.345455 | 32.166581 | 9.868617 | 2.5004 | -2.295617 | 2.609006 | -2.461792 | 8.132791 | -0.136664 | 3.635977 | 1.502066 | 1,862.631465 | 41.517933 | 29.559798 | 33.059576 | 25.338461 | 15.899354 | 21.406139 | 12.569153 | 17.904235 | 7.709445 | 11.855477 | 4.572771 | 8.22306 | -2.77 | 207,597,120,180.303 | 46.611119 | 19.115697 | 13.691041 | 316.039871 | 50.890809 | 42.043131 | 22.808218 | 11.814359 | 0 | 23.468091 | 37.31649 | 28.64708 | 4.310631 | 0 | 25.609359 | 13.847474 | 30.678179 | 25.45899 | 85.278731 | 74.924598 | 0 | 30.152612 | 11.332897 | 64.759537 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 128.490614 | 55.492029 | 11.332897 | 40.343672 | 12.65464 | 0 | 11.163878 | 0 | 380.7 | 90.472878 | 62.659995 | 0 | 53.143451 | 0 | 28.983625 | 27.694949 | 0 | 0 | 34.419891 | 19.518025 | 61.953484 | 0.885811 | 98.486882 | 25.881478 | 4.220525 | -2.380265 | 0 | -7.027364 | 3.064133 | -16.418016 | 0.653846 | 55 | 10 | 25 | 0 | 1 | 1 | 0 | 2 | 2 | 20 | 9 | 29 | 21 | 0 | 1 | 1 | 3 | -1.1102 | 186.9431 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
52 | 12.65239 | 12.65239 | 0.017297 | -5.563417 | 0.05753 | 851.659 | 807.307 | 851.172724 | 306 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1.074074 | 1.740741 | 2.388889 | 32.166581 | 9.868617 | 2.500272 | -2.295618 | 2.608999 | -2.461784 | 8.132125 | -0.136587 | 3.636035 | 1.510718 | 1,780.510102 | 40.647689 | 29.358656 | 32.858434 | 24.965782 | 16.021909 | 21.528695 | 12.54611 | 17.881193 | 7.760844 | 11.955691 | 4.590732 | 8.276243 | -2.44 | 146,892,796,937.17706 | 45.945809 | 19.1351 | 13.350829 | 311.878349 | 50.890809 | 36.259886 | 22.808218 | 11.814359 | 0 | 23.468091 | 32.521953 | 28.64708 | 4.310631 | 0 | 39.456834 | 6.420822 | 36.596085 | 19.541084 | 80.484193 | 69.141353 | 0 | 30.152612 | 11.332897 | 71.180359 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 122.707369 | 50.697492 | 11.332897 | 46.764493 | 12.65464 | 0 | 11.163878 | 0 | 363.63 | 84.554972 | 57.865458 | 0 | 47.525258 | 12.173675 | 28.983625 | 13.847474 | 0 | 13.847474 | 34.419891 | 19.518025 | 62.00593 | 1.102894 | 87.266796 | 26.346712 | 4.265056 | -1.162275 | 0 | -6.183049 | 4.23088 | -16.372943 | 0.692308 | 54 | 10 | 24 | 0 | 1 | 1 | 0 | 2 | 2 | 19 | 9 | 28 | 21 | 0 | 1 | 1 | 3 | -0.2892 | 186.5531 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
53 | 9.977934 | 9.977934 | 0.008674 | -0.05325 | 0.091036 | 655.064 | 584.504 | 654.537581 | 266 | 0 | 0.160484 | -0.504253 | 0.504253 | 0.160484 | 0.416667 | 0.708333 | 1.020833 | 16.303389 | 10.023313 | 2.038875 | -2.049766 | 2.287125 | -1.856779 | 5.447567 | 0.400019 | 3.012809 | 2.251325 | 1,331.740296 | 35.735629 | 32.351882 | 32.351882 | 22.865989 | 18.595045 | 18.595045 | 14.394531 | 14.394531 | 9.048832 | 9.048832 | 5.607071 | 5.607071 | -3.26 | 10,173,778,261.5911 | 42.762351 | 25.71662 | 22.334994 | 296.100731 | 10.213055 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 105.325731 | 164.692326 | 5.563451 | 0 | 10.213055 | 0 | 0 | 0 | 0 | 158.625959 | 0 | 116.95555 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 10.213055 | 6.420822 | 0 | 157.768589 | 111.392098 | 0 | 0 | 0 | 40.46 | 0 | 10.213055 | 0 | 11.499024 | 6.420822 | 76.192489 | 69.913668 | 6.066367 | 6.066367 | 110.921796 | 0 | 0 | 0 | 0 | 19.642677 | 12.488259 | -0.061924 | 5.135387 | 35.497961 | 20.130972 | 0 | 0.521739 | 48 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 2 | 23 | 0 | 0 | 0 | 1 | 14.692 | 213.8436 | 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 | 16 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)O)O)C)C)C)C)C)C)C)C |
54 | 10.29063 | 10.29063 | 0.248253 | 0.248253 | 0.112412 | 655.064 | 584.504 | 654.537581 | 266 | 0 | 0.160725 | -0.504057 | 0.504057 | 0.160725 | 0.520833 | 0.854167 | 1.1875 | 16.474101 | 10.023465 | 2.054909 | -2.072647 | 2.297944 | -1.890573 | 5.457702 | 0.370932 | 3.040941 | 2.2645 | 1,305.237629 | 35.572493 | 32.390267 | 32.390267 | 23.048152 | 18.605819 | 18.605819 | 13.865227 | 13.865227 | 9.102807 | 9.102807 | 5.650937 | 5.650937 | -3.26 | 12,526,770,465.746656 | 42.762351 | 26.664794 | 21.580998 | 296.420042 | 9.84339 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 105.828647 | 157.768589 | 5.563451 | 7.109798 | 9.84339 | 0 | 0 | 0 | 0 | 151.702222 | 7.109798 | 117.458465 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 12.216325 | 6.420822 | 0 | 150.844852 | 111.895014 | 0 | 0 | 0 | 29.46 | 0 | 5.106527 | 0 | 5.749512 | 5.749512 | 82.613311 | 58.274197 | 13.176165 | 12.132734 | 110.074079 | 4.736863 | 5.219851 | 0 | 0 | 10.29063 | 11.299527 | 0.78295 | 5.668549 | 37.879117 | 17.939259 | 1.586785 | 0.521739 | 48 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 24 | 0 | 0 | 0 | 1 | 14.6049 | 214.1138 | 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 | 16 | 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 | 1 | 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 | CC=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)O)C)C)C)C)C)C)C |
55 | 9.940897 | 9.940897 | 0.389474 | 0.389474 | 0.118253 | 639.065 | 568.505 | 638.542667 | 260 | 0 | 0.118579 | -0.507664 | 0.507664 | 0.118579 | 0.404255 | 0.680851 | 0.978723 | 16.25536 | 10.023736 | 1.989214 | -2.043052 | 2.192762 | -1.850919 | 5.332659 | 0.46945 | 3.002007 | 2.234447 | 1,279.771058 | 34.865386 | 31.982019 | 31.982019 | 22.455305 | 18.454772 | 18.454772 | 14.238375 | 14.238375 | 8.942161 | 8.942161 | 5.548012 | 5.548012 | -3.06 | 6,925,791,237.383848 | 41.962758 | 25.959541 | 23.844071 | 291.306497 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 111.392098 | 170.255778 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 158.625959 | 0 | 123.021917 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 5.106527 | 6.420822 | 0 | 157.768589 | 117.458465 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 0 | 5.749512 | 63.350846 | 83.109766 | 6.066367 | 18.199101 | 110.921796 | 0 | 0 | 0 | 0 | 9.940897 | 12.882586 | 0.389474 | 7.609543 | 36.089107 | 20.255059 | 0 | 0.521739 | 47 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 23 | 0 | 0 | 0 | 1 | 14.9864 | 212.1788 | 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 | 16 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC=CC=C1O)C)C)C)C)C)C)C)C |
56 | 9.912037 | 9.912037 | 0.078704 | -1.344907 | 0.500996 | 102.089 | 96.041 | 102.031694 | 40 | 0 | 0.371636 | -0.475501 | 0.475501 | 0.371636 | 1.571429 | 2 | 2 | 16.375472 | 10.318039 | 2.046368 | -1.801761 | 1.763481 | -2.09162 | 6.320002 | -0.148436 | 1.645711 | 3.57792 | 95.10803 | 5.861807 | 3.970817 | 3.970817 | 3.180739 | 1.942515 | 1.942515 | 1.081882 | 1.081882 | 0.55965 | 0.55965 | 0.151226 | 0.151226 | -0.86 | 27.977093 | 6.14 | 2.33683 | 1.91821 | 40.951355 | 5.106527 | 0 | 0 | 5.783245 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 6.923737 | 0 | 6.420822 | 0 | 14.695602 | 11.75255 | 0 | 0 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 9.589074 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 54.37 | 11.75255 | 9.589074 | 0 | 6.420822 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 19.492824 | 7.832454 | 0 | -2.081019 | 0 | 0.078704 | 1.51037 | 0 | 0.5 | 7 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0.0501 | 22.9338 | 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 | 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(=O)C(=O)O |
57 | 10.002778 | 10.002778 | 0.985671 | -4.833086 | 0.395191 | 186.056 | 179 | 185.992939 | 66 | 0 | 0.469999 | -0.479241 | 0.479241 | 0.469999 | 1.545455 | 2 | 2.090909 | 31.204462 | 10.395183 | 2.263405 | -2.097239 | 2.368501 | -2.259641 | 7.458913 | -0.14737 | 1.798854 | 4.101478 | 182.124708 | 9.068914 | 5.24527 | 6.139697 | 4.865191 | 2.441733 | 3.97203 | 1.60544 | 2.797412 | 0.705815 | 1.234923 | 0.322265 | 0.810611 | -0.46 | 142.109452 | 10.54 | 3.795131 | 4.882136 | 61.470748 | 19.999878 | 0 | 6.103966 | 0 | 0 | 13.792002 | 4.523747 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 33.883211 | 13.792002 | 0 | 0 | 0 | 6.103966 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 38.680032 | 13.883333 | 0 | 0 | 0 | 0 | 0 | 0 | 124.29 | 26.502851 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 19.999878 | 13.668287 | 0 | 26.144907 | 16.318843 | 0 | -1.628866 | 0 | -1.878858 | -0.985671 | -4.833086 | 0.666667 | 11 | 4 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 8 | 4 | 0 | 0 | 0 | 0 | -1.4588 | 31.6387 | 1 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(=O)O)OP(=O)(O)O)O |
58 | 12.092838 | 12.092838 | 0.133322 | -5.506606 | 0.101161 | 601.288 | 575.08 | 601.047506 | 214 | 0 | 0.480708 | -0.393258 | 0.480708 | 0.393258 | 1.162162 | 1.756757 | 2.297297 | 31.270441 | 10.015965 | 2.464974 | -2.319219 | 2.604279 | -2.466634 | 7.607602 | -0.101035 | 3.024203 | 1.973459 | 1,143.730386 | 28.396977 | 18.728134 | 21.411415 | 16.79006 | 9.865048 | 14.386235 | 7.767268 | 11.974815 | 4.813043 | 8.069585 | 2.869214 | 5.677097 | -1.15 | 34,222,980.858811 | 32.064151 | 11.932004 | 8.942389 | 206.796102 | 50.470286 | 35.834779 | 6.227901 | 0 | 0 | 29.157835 | 18.138341 | 18.489682 | 9.29461 | 0 | 0 | 12.990104 | 6.196844 | 19.820646 | 76.313637 | 29.285954 | 0 | 9.551078 | 0 | 43.168555 | 25.554313 | 22.747491 | 0 | 0 | 11.423411 | 5.817863 | 0 | 23.468091 | 99.388396 | 36.313881 | 0 | 13.151638 | 17.057748 | 0 | 0 | 0 | 320.11 | 85.223298 | 48.702615 | 0 | 5.817863 | 0 | 17.68768 | 6.066367 | 0 | 0 | 22.865851 | 20.257354 | 58.150361 | 0 | 52.433101 | 39.448211 | 2.038417 | -0.133322 | 1.195106 | -7.61128 | -2.655827 | -16.1981 | 0.714286 | 37 | 10 | 20 | 0 | 1 | 1 | 0 | 1 | 1 | 16 | 9 | 23 | 13 | 0 | 1 | 1 | 2 | -3.0835 | 116.0993 | 0 | 4 | 4 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O |
59 | 10.292792 | 10.292792 | 1.189761 | -5.071522 | 0.361945 | 266.035 | 257.971 | 265.95927 | 90 | 0 | 0.47 | -0.479241 | 0.479241 | 0.47 | 1.133333 | 1.6 | 1.866667 | 31.206008 | 10.394818 | 2.301785 | -2.137291 | 2.399419 | -2.273245 | 7.462347 | -0.147117 | 1.929601 | 4.376833 | 310.62919 | 12.276021 | 6.956194 | 8.745048 | 6.511637 | 3.179329 | 6.239922 | 2.209209 | 4.640534 | 0.934077 | 1.948606 | 0.47735 | 1.289472 | -0.31 | 700.445255 | 14.69 | 5.149982 | 8.669397 | 82.928138 | 24.680174 | 0 | 6.103966 | 0 | 0 | 21.6147 | 9.047494 | 13.924634 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 47.652302 | 21.6147 | 0 | 0 | 0 | 6.103966 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 15.645394 | 43.360327 | 22.972128 | 0 | 0 | 0 | 0 | 0 | 0 | 170.82 | 34.325548 | 13.924634 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.047494 | 24.680174 | 27.793057 | 0 | 43.163419 | 8.332123 | 0 | -1.82706 | 0 | -2.168094 | -1.189761 | -9.992573 | 0.666667 | 15 | 5 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 12 | 6 | 0 | 0 | 0 | 0 | -1.3418 | 42.549 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O |
60 | 9.046173 | 9.046173 | 0.323519 | -0.787809 | 0.593259 | 199.464 | 194.424 | 197.940598 | 56 | 0 | 0.108862 | -0.383326 | 0.383326 | 0.108862 | 1.2 | 1.8 | 2.3 | 35.499325 | 10.146271 | 2.172803 | -2.136668 | 2.262859 | -2.118312 | 6.394027 | 0.264522 | 1.841127 | 2.812911 | 175.16961 | 7.723615 | 4.890508 | 7.158295 | 4.609061 | 2.675748 | 3.868113 | 1.949704 | 3.292769 | 1.168637 | 2.35207 | 0.640336 | 1.284611 | 0.31 | 156.495801 | 8.406993 | 3.139587 | 1.669275 | 73.882957 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 23.20188 | 12.15204 | 10.064573 | 5.377088 | 5.106527 | 34.80282 | 0 | 0 | 0 | 11.481054 | 0 | 22.216613 | 0 | 0 | 0 | 0 | 0 | 34.80282 | 16.587582 | 0 | 0 | 0 | 22.216613 | 0 | 0 | 0 | 20.23 | 11.481054 | 0 | 0 | 0 | 10.064573 | 0 | 12.15204 | 0 | 0 | 0 | 39.909347 | 0 | 16.799012 | 0 | 9.393889 | 0 | 0 | 0 | 2.140432 | 0 | 0 | 0.333333 | 10 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 4 | 0 | 0 | 0 | 0 | 1 | 2.2137 | 43.5198 | 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 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C(C=C(C1O)Cl)Cl)Cl |
61 | 10.054213 | 10.054213 | 0.1425 | -0.993241 | 0.465617 | 132.163 | 120.067 | 132.089878 | 54 | 0 | 0.32003 | -0.480086 | 0.480086 | 0.32003 | 1.666667 | 2.111111 | 2.222222 | 16.367556 | 10.123305 | 2.116499 | -2.071388 | 1.904954 | -2.353105 | 5.725502 | -0.138282 | 1.634374 | 3.501688 | 103.131117 | 7.439158 | 5.37197 | 5.37197 | 4.036581 | 2.77692 | 2.77692 | 2.157717 | 2.157717 | 0.942916 | 0.942916 | 0.50136 | 0.50136 | -0.61 | 60.471844 | 8.39 | 3.422276 | 3.931272 | 53.834557 | 16.573862 | 6.041841 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 13.344559 | 6.041841 | 0 | 9.901065 | 5.969305 | 0 | 0 | 11.467335 | 25.42824 | 0 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 23.159514 | 4.794537 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 89.34 | 12.011146 | 4.794537 | 0 | 6.041841 | 6.420822 | 0 | 0 | 6.923737 | 0 | 0 | 16.573862 | 0 | 0 | 10.054213 | 8.250324 | 10.425648 | -0.993241 | -0.957315 | 0.328704 | 1.725 | 0 | 0.8 | 9 | 5 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 3 | 0 | 0 | 0 | 0 | -0.8644 | 33.8776 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(CC(C(=O)O)N)N |
62 | 8.993704 | 8.993704 | 0.205463 | -0.863364 | 0.583938 | 181.018 | 174.97 | 179.974485 | 56 | 0 | 0.108951 | -0.383324 | 0.383324 | 0.108951 | 1 | 1.3 | 1.6 | 35.496802 | 10.122195 | 2.17094 | -2.142938 | 2.225588 | -2.152987 | 6.32789 | 0.233174 | 1.841127 | 2.812911 | 175.924497 | 7.723615 | 4.959757 | 6.471615 | 4.609061 | 2.715729 | 3.471658 | 1.992777 | 2.865649 | 1.199276 | 1.898408 | 0.658026 | 1.022689 | -0.02 | 156.495801 | 8.0802 | 2.925956 | 1.52251 | 68.373924 | 10.213055 | 12.207933 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 12.15204 | 10.064573 | 0 | 10.213055 | 23.20188 | 0 | 0 | 0 | 12.207933 | 0 | 22.216613 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 22.420988 | 0 | 0 | 0 | 22.216613 | 0 | 0 | 0 | 40.46 | 12.207933 | 0 | 0 | 10.064573 | 0 | 0 | 12.15204 | 0 | 0 | 0 | 33.414935 | 0 | 10.950309 | 0 | 18.398333 | 0 | 0 | 0 | 0.87358 | 0 | 0 | 0.333333 | 10 | 2 | 2 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | 0.9672 | 39.8856 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=C(C(C=C(C1O)Cl)O)Cl |
63 | 8.897037 | 8.897037 | 0.085093 | -0.134753 | 0.599913 | 179.002 | 174.97 | 177.958835 | 54 | 0 | 0.135434 | -0.506335 | 0.506335 | 0.135434 | 0.9 | 1.2 | 1.5 | 35.496787 | 10.305002 | 2.028696 | -1.9796 | 2.329976 | -1.700729 | 6.347111 | 0.460464 | 1.841127 | 3.282463 | 209.919883 | 7.723615 | 4.805057 | 6.316915 | 4.609061 | 2.479879 | 3.235808 | 1.755031 | 2.569431 | 1.016274 | 1.621741 | 0.525839 | 0.841647 | -0.6 | 156.495801 | 7.506383 | 2.561729 | 1.278057 | 67.626403 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 0 | 12.132734 | 10.045267 | 10.213055 | 23.20188 | 0 | 0 | 0 | 0 | 0 | 22.178001 | 0 | 11.499024 | 0 | 0 | 11.499024 | 23.20188 | 10.213055 | 0 | 0 | 0 | 12.132734 | 10.045267 | 0 | 0 | 40.46 | 0 | 0 | 0 | 21.54429 | 0 | 0 | 12.132734 | 0 | 0 | 0 | 33.414935 | 0 | 10.834568 | 0 | 17.964259 | 0 | -0.269506 | 2.359568 | 0 | 0 | 0 | 0 | 10 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | 2.4046 | 39.7916 | 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 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C(=CC(=C1Cl)O)Cl)O |
64 | 8.883704 | 8.883704 | 0.017747 | 0.017747 | 0.62274 | 163.003 | 158.971 | 161.96392 | 48 | 0 | 0.135153 | -0.50634 | 0.50634 | 0.135153 | 1.222222 | 1.888889 | 2.333333 | 35.496786 | 10.333312 | 1.950351 | -1.932197 | 2.249969 | -1.660299 | 6.336154 | 0.475423 | 1.796568 | 3.171678 | 222.297887 | 6.853371 | 4.435193 | 5.947051 | 4.198377 | 2.339605 | 3.095534 | 1.595733 | 2.439369 | 0.908181 | 1.462891 | 0.485819 | 0.769711 | -0.4 | 104.200919 | 6.716279 | 2.460285 | 1.501235 | 62.832169 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 12.132734 | 11.089 | 5.022633 | 5.106527 | 23.20188 | 0 | 0 | 0 | 0 | 0 | 28.244368 | 0 | 5.749512 | 0 | 0 | 5.749512 | 23.20188 | 5.106527 | 0 | 0 | 0 | 18.199101 | 10.045267 | 0 | 0 | 20.23 | 0 | 0 | 0 | 5.749512 | 10.045267 | 0 | 6.066367 | 12.132734 | 0 | 0 | 28.308407 | 0 | 10.970309 | 0 | 9.685833 | 0 | 0.017747 | 4.548333 | 0 | 0 | 0 | 0 | 9 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 2.699 | 38.1268 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1Cl)O)Cl |
65 | 10.47513 | 10.47513 | 1.078248 | -2.335972 | 0.3394 | 192.123 | 184.059 | 192.027003 | 74 | 0 | 0.374627 | -0.475422 | 0.475422 | 0.374627 | 1.076923 | 1.538462 | 1.846154 | 16.389208 | 10.065653 | 2.327362 | -2.11227 | 1.966197 | -2.433161 | 6.346913 | -0.157995 | 2.122578 | 4.41897 | 233.137266 | 10.593858 | 6.375407 | 6.375407 | 5.91279 | 3.182842 | 3.182842 | 2.183505 | 2.183505 | 1.264207 | 1.264207 | 0.539502 | 0.539502 | -1.31 | 507.296251 | 11.69 | 4.651378 | 2.898041 | 72.225463 | 20.42611 | 12.710848 | 11.887211 | 0 | 5.783245 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 30.898038 | 33.764062 | 0 | -4.880843 | 0 | -4.536343 | -1.078248 | 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(=O)C(C(C(=O)C(=O)O)O)O)O |
66 | 11.219028 | 11.219028 | 0.689645 | -4.912855 | 0.460297 | 278.09 | 265.994 | 277.995655 | 96 | 0 | 0.481325 | -0.393258 | 0.481325 | 0.393258 | 1.375 | 1.9375 | 2.4375 | 31.270368 | 10.015961 | 2.479149 | -2.351681 | 2.628872 | -2.474635 | 7.608008 | -0.108788 | 2.09781 | 3.014965 | 355.808508 | 12.612884 | 8.216087 | 10.004941 | 7.102701 | 4.113148 | 7.104038 | 3.392392 | 6.360585 | 1.944651 | 4.718718 | 0.970317 | 3.371412 | 0.18 | 1,690.834473 | 14.241805 | 4.453331 | 3.334327 | 90.80998 | 19.999878 | 11.705017 | 0 | 0 | 0 | 15.645394 | 9.047494 | 9.130097 | 4.310631 | 0 | 0 | 6.923737 | 0 | 13.213764 | 42.4881 | 15.645394 | 0 | 0 | 0 | 18.628754 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 15.645394 | 44.918659 | 22.488222 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 142.75 | 40.564175 | 14.236624 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 13.358126 | 14.893351 | 34.749795 | 0 | 17.977289 | 18.407606 | -1.828673 | 0 | 0 | -1.567269 | -0.368172 | -9.676133 | 1 | 16 | 4 | 9 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 4 | 11 | 1 | 0 | 1 | 1 | 1 | -0.6375 | 49.2702 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO |
67 | 10.249969 | 10.249969 | 0.208853 | -1.418331 | 0.357272 | 156.137 | 148.073 | 156.042259 | 60 | 0 | 0.370429 | -0.501828 | 0.501828 | 0.370429 | 1.272727 | 1.818182 | 2.181818 | 16.395847 | 10.330347 | 1.989265 | -1.852263 | 1.879622 | -1.972978 | 5.880362 | -0.135076 | 1.860992 | 4.125027 | 224.595073 | 8.853371 | 5.942975 | 5.942975 | 5.036581 | 2.849479 | 2.849479 | 1.826827 | 1.826827 | 0.804146 | 0.804146 | 0.346055 | 0.346055 | -1.58 | 182.377185 | 9.42 | 4.269573 | 4.895059 | 63.461209 | 10.213055 | 0 | 5.783245 | 5.759165 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 6.07602 | 19.075777 | 0 | 0 | 19.802129 | 11.75255 | 0 | 0 | 0 | 6.923737 | 0 | 23.987225 | 0 | 0 | 0 | 0 | 0 | 0 | 21.965605 | 9.589074 | 0 | 6.923737 | 23.987225 | 0 | 0 | 0 | 74.6 | 11.72847 | 9.589074 | 0 | 5.783245 | 0 | 12.15204 | 12.999757 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 20.187864 | 16.648479 | 0 | -2.416536 | 0 | 3.258611 | 1.321582 | 0 | 0.142857 | 11 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 3 | 0 | 0 | 0 | 0 | 0.6581 | 38.1686 | 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 | 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 | 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 | CC(=O)C=CC=C(C(=O)O)O |
68 | 10.353704 | 10.353704 | 0.132963 | -1.329907 | 0.571526 | 130.143 | 120.063 | 130.062994 | 52 | 0 | 0.371658 | -0.475501 | 0.475501 | 0.371658 | 1.444444 | 1.888889 | 2 | 16.375507 | 10.084822 | 2.113925 | -1.965368 | 1.985126 | -2.137153 | 6.321529 | -0.148971 | 1.634374 | 3.647425 | 126.264663 | 7.439158 | 5.548167 | 5.548167 | 4.036581 | 2.798357 | 2.798357 | 2.3263 | 2.3263 | 0.83218 | 0.83218 | 0.458101 | 0.458101 | -0.86 | 60.471844 | 8.14 | 3.222126 | 3.700224 | 53.68124 | 5.106527 | 0 | 0 | 5.783245 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 5.917906 | 6.420822 | 0 | 14.695602 | 11.75255 | 0 | 0 | 5.917906 | 20.268296 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 9.589074 | 5.917906 | 20.268296 | 0 | 0 | 0 | 0 | 54.37 | 11.75255 | 9.589074 | 0 | 12.338728 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 5.106527 | 0 | 0 | 20.238935 | 8.081343 | 0 | -1.900648 | 0 | 0.134259 | 3.612778 | 0 | 0.666667 | 9 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0.6862 | 32.0978 | 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 | 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)CC(=O)C(=O)O |
69 | 10.331843 | 10.331843 | 0.083796 | -1.50427 | 0.547439 | 160.125 | 152.061 | 160.037173 | 62 | 0 | 0.371647 | -0.48123 | 0.48123 | 0.371647 | 1 | 1.545455 | 1.909091 | 16.376662 | 10.162187 | 2.103231 | -1.912963 | 1.954967 | -2.118708 | 6.321231 | -0.148953 | 1.860992 | 3.473547 | 183.411664 | 8.853371 | 5.740492 | 5.740492 | 5.036581 | 3.016693 | 3.016693 | 1.975621 | 1.975621 | 1.033017 | 1.033017 | 0.507104 | 0.507104 | -1.39 | 182.377185 | 9.61 | 4.429367 | 5.074576 | 62.636995 | 10.213055 | 0 | 0 | 5.783245 | 0 | 11.938611 | 9.589074 | 4.794537 | 0 | 0 | 0 | 6.420822 | 12.841643 | 0 | 24.596666 | 17.721856 | 0 | 0 | 0 | 19.262465 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27.93491 | 14.383612 | 0 | 19.262465 | 0 | 0 | 0 | 0 | 91.67 | 17.721856 | 14.383612 | 0 | 19.262465 | 0 | 0 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 30.101799 | 16.156509 | 0 | -3.467752 | 0 | -0.290556 | 0 | 0 | 0.5 | 11 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 5 | 5 | 0 | 0 | 0 | 0 | -0.105 | 34.1296 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 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(CC(=O)C(=O)O)CC(=O)O |
70 | 10.271704 | 10.271704 | 0.055278 | -1.138611 | 0.522491 | 154.121 | 148.073 | 154.026609 | 58 | 0 | 0.335323 | -0.50426 | 0.50426 | 0.335323 | 1.181818 | 1.818182 | 2.272727 | 16.366061 | 10.182195 | 2.048305 | -1.968199 | 2.239709 | -1.939465 | 5.878917 | 0.069615 | 1.941518 | 3.15155 | 292.49209 | 8.430721 | 5.48194 | 5.48194 | 5.109061 | 2.862978 | 2.862978 | 2.008646 | 2.008646 | 1.222365 | 1.222365 | 0.656468 | 0.656468 | -1.71 | 271.812571 | 7.397643 | 2.494363 | 1.402946 | 62.340569 | 15.319582 | 0 | 11.499024 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 18.199101 | 0 | 5.563451 | 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 | 11.718817 | 4.794537 | 0 | 11.312963 | 0 | 12.132734 | 6.066367 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 10.271704 | 26.02561 | -0.055278 | -1.888704 | 3.313333 | 0 | 0 | 0 | 0 | 11 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 1 | 0.796 | 36.7309 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1C(=O)O)O)O |
71 | 11.184608 | 11.184608 | 0.051516 | -5.073334 | 0.280791 | 427.203 | 412.083 | 427.029415 | 150 | 0 | 0.46954 | -0.385538 | 0.46954 | 0.385538 | 1.185185 | 1.888889 | 2.518519 | 31.205999 | 10.127933 | 2.489725 | -2.204641 | 2.452599 | -2.353894 | 7.461197 | -0.050189 | 3.071925 | 1.925587 | 926.232873 | 19.982763 | 13.20915 | 14.998004 | 12.461127 | 7.166623 | 10.227216 | 5.485598 | 7.916923 | 3.636651 | 4.640132 | 2.599052 | 3.517743 | -1.51 | 787,656.912016 | 20.230095 | 7.144568 | 4.495878 | 149.760939 | 35.150704 | 30.15592 | 17.692941 | 0 | 0 | 15.645394 | 13.614594 | 24.082032 | 0 | 0 | 0 | 0 | 0 | 12.934202 | 47.594628 | 32.627135 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 15.645394 | 69.11799 | 22.914454 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 232.6 | 46.792077 | 14.236624 | 0 | 16.981741 | 0 | 6.32732 | 10.89442 | 0 | 0 | 23.99943 | 30.044177 | 37.577199 | 0 | 47.39854 | 10.446262 | 6.013138 | 0.051516 | 0 | -3.747024 | -0.813237 | -9.98195 | 0.5 | 27 | 7 | 15 | 0 | 1 | 1 | 0 | 2 | 2 | 11 | 6 | 17 | 6 | 0 | 1 | 1 | 3 | -1.746 | 84.5654 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N |
72 | 12.639012 | 12.639012 | 0.024009 | -5.57657 | 0.039781 | 851.615 | 811.295 | 851.136338 | 304 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1.055556 | 1.722222 | 2.37037 | 32.16658 | 9.868617 | 2.500223 | -2.295615 | 2.608954 | -2.461776 | 8.132341 | -0.136637 | 3.603303 | 1.508584 | 1,827.67544 | 40.647689 | 28.689554 | 32.189332 | 24.91094 | 15.45176 | 20.958545 | 12.168579 | 17.556635 | 7.158114 | 11.132388 | 4.549344 | 8.115482 | -2.77 | 129,987,117,283.29327 | 45.618162 | 18.912514 | 13.759068 | 309.674929 | 50.890809 | 42.043131 | 22.808218 | 11.814359 | 0 | 23.468091 | 37.31649 | 28.64708 | 4.310631 | 0 | 25.609359 | 6.923737 | 30.678179 | 25.961906 | 85.278731 | 74.924598 | 0 | 30.152612 | 5.41499 | 64.256622 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 128.490614 | 55.492029 | 5.41499 | 39.840756 | 12.65464 | 0 | 11.163878 | 0 | 380.7 | 84.554972 | 62.659995 | 0 | 59.564272 | 0 | 28.983625 | 20.771212 | 0 | 0 | 34.419891 | 19.518025 | 61.894443 | 0.877709 | 97.689379 | 25.828132 | 4.221211 | -1.606365 | 0 | -7.239631 | 1.578573 | -16.410118 | 0.64 | 54 | 10 | 25 | 0 | 1 | 1 | 0 | 2 | 2 | 20 | 9 | 29 | 21 | 0 | 1 | 1 | 3 | -1.3562 | 182.3961 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
73 | 9.324861 | 9.324861 | 0.475694 | 0.475694 | 0.449075 | 73.095 | 66.039 | 73.052764 | 30 | 0 | 0.120749 | -0.330045 | 0.330045 | 0.120749 | 1.8 | 2.4 | 2.4 | 16.128759 | 10.496582 | 1.660422 | -1.699364 | 1.541422 | -1.967734 | 5.487523 | -0.107193 | 1.405639 | 2.401715 | 28.074034 | 4.12132 | 2.977162 | 2.977162 | 2.414214 | 1.552199 | 1.552199 | 0.744017 | 0.744017 | 0.284518 | 0.284518 | 0.068041 | 0.068041 | -0.37 | 11.245112 | 4.63 | 3.63 | 3.63 | 30.970548 | 10.528205 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.544756 | 6.420822 | 0 | 4.794537 | 6.286161 | 0 | 0 | 5.733667 | 6.420822 | 6.544756 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 12.830917 | 4.794537 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 43.09 | 0 | 4.794537 | 0 | 0 | 12.965578 | 6.286161 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 9.324861 | 0 | 4.907778 | 0 | 0 | 1.291667 | 0.475694 | 0 | 0.666667 | 5 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | -0.4659 | 19.7354 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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(CN)C=O |
74 | 12.361869 | 12.361869 | 0.016815 | -0.122417 | 0.686843 | 288.431 | 260.207 | 288.20893 | 116 | 0 | 0.138555 | -0.392797 | 0.392797 | 0.138555 | 1.095238 | 1.809524 | 2.619048 | 16.265966 | 9.478361 | 2.579419 | -2.563234 | 2.633787 | -2.500164 | 5.867258 | -0.131508 | 2.756936 | 1.692355 | 507.695743 | 14.828063 | 13.399067 | 13.399067 | 9.949161 | 8.858718 | 8.858718 | 8.573989 | 8.573989 | 7.786904 | 7.786904 | 6.412749 | 6.412749 | -0.63 | 85,969.521814 | 13.993709 | 4.439809 | 1.775659 | 127.551037 | 5.106527 | 5.783245 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 25.496599 | 68.11446 | 11.835812 | 6.103966 | 9.901065 | 5.783245 | 0 | 0 | 28.583699 | 71.318014 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 16.993739 | 4.794537 | 28.583699 | 65.214047 | 11.649125 | 0 | 0 | 0 | 37.3 | 0 | 9.901065 | 0 | 11.518957 | 23.034048 | 50.863657 | 11.993926 | 0 | 0 | 19.923495 | 0 | 0 | 0 | 12.361869 | 9.999061 | 1.807437 | 2.600314 | 0 | 10.707131 | 4.690855 | 0 | 0.842105 | 21 | 1 | 2 | 4 | 0 | 4 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 3 | 0 | 3 | 4 | 3.8792 | 82.7168 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C |
75 | 10.484861 | 10.484861 | 0.633241 | -2.16088 | 0.557059 | 176.168 | 164.072 | 176.068473 | 70 | 0 | 0.336067 | -0.481139 | 0.481139 | 0.336067 | 1.333333 | 1.75 | 1.833333 | 16.412909 | 9.871987 | 2.410285 | -2.246709 | 2.207359 | -2.450122 | 5.83371 | -0.169915 | 1.844581 | 4.624832 | 197.973416 | 9.939158 | 6.942594 | 6.942594 | 5.303254 | 3.479551 | 3.479551 | 2.954623 | 2.954623 | 1.7462 | 1.7462 | 0.757241 | 0.757241 | -1.1 | 226.883423 | 10.9 | 3.532179 | 2.197101 | 69.634649 | 15.319582 | 0 | 5.601051 | 0 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 5.917906 | 0 | 6.420822 | 24.908657 | 11.938611 | 0 | 0 | 5.917906 | 25.869347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.859244 | 9.589074 | 5.917906 | 20.268296 | 0 | 0 | 0 | 0 | 94.83 | 29.878389 | 14.695602 | 0 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 20.685347 | 26.217847 | -2.16088 | -3.458704 | 0 | -0.777778 | 2.910833 | 0 | 0.714286 | 12 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 4 | 0 | 0 | 0 | 0 | -0.0672 | 39.6764 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(CC(=O)O)(C(=O)O)O |
76 | 9.72088 | 9.72088 | 0.032407 | -1.060185 | 0.493082 | 123.539 | 117.491 | 123.008706 | 42 | 0 | 0.321216 | -0.480054 | 0.480054 | 0.321216 | 2 | 2.428571 | 2.428571 | 35.495663 | 10.377754 | 2.065202 | -1.951121 | 1.803124 | -2.308981 | 6.191282 | -0.137457 | 1.645711 | 3.343417 | 75.335159 | 5.861807 | 3.595234 | 4.351163 | 3.180739 | 1.725249 | 2.259771 | 1.099034 | 1.407641 | 0.483436 | 0.815914 | 0.066 | 0.198001 | -0.28 | 27.977093 | 6.72 | 2.821899 | 2.419301 | 46.068048 | 10.840195 | 6.041841 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 11.60094 | 0 | 0 | 5.880003 | 0 | 9.901065 | 17.570245 | 0 | 0 | 5.733667 | 6.041841 | 5.880003 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 11.60094 | 22.997677 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 63.32 | 12.011146 | 4.794537 | 0 | 5.880003 | 0 | 0 | 0 | 0 | 0 | 0 | 22.441135 | 0 | 5.041142 | 9.72088 | 7.972546 | 4.884259 | -1.092593 | -0.915123 | 0 | 0 | 0 | 0.666667 | 7 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | -0.3629 | 26.3312 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(C(=O)O)N)Cl |
77 | 8.247593 | 8.247593 | 0.604167 | 0.604167 | 0.491036 | 104.112 | 100.08 | 104.037448 | 38 | 0 | 0.100741 | -0.263355 | 0.263355 | 0.100741 | 1.625 | 2.5 | 2.875 | 14.607711 | 10.316637 | 1.803129 | -1.790673 | 1.887304 | -1.715247 | 5.230672 | 1.302306 | 1.903491 | 3.049389 | 197.518562 | 5.819991 | 4.203828 | 4.203828 | 3.931852 | 2.234022 | 2.234022 | 1.353504 | 1.353504 | 0.790636 | 0.790636 | 0.428894 | 0.428894 | -1.36 | 91.367577 | 4.790602 | 2.080311 | 0.823556 | 47.408573 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 5.261892 | 0 | 0 | 12.132734 | 12.393687 | 5.563451 | 0 | 0 | 5.261892 | 4.983979 | 0 | 0 | 0 | 30.089873 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 11.331113 | 5.563451 | 24.526421 | 0 | 0 | 0 | 36.68 | 0 | 0 | 0 | 0 | 5.563451 | 0 | 6.196844 | 18.329578 | 6.069221 | 4.983979 | 5.261892 | 0 | 0 | 3.733009 | 8.247593 | 0.604167 | 0 | 5.414398 | 3.1675 | 0 | 0 | 0 | 8 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0.95328 | 28.952 | 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 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CN=C1)C#N |
78 | 10.76963 | 10.76963 | 0.168704 | -1.478611 | 0.456241 | 172.136 | 164.072 | 172.037173 | 66 | 0 | 0.331287 | -0.477871 | 0.477871 | 0.331287 | 1.5 | 2.083333 | 2.5 | 16.367819 | 9.935011 | 2.303555 | -2.194721 | 2.158215 | -2.372693 | 6.021407 | -0.136177 | 1.986727 | 2.885868 | 254.52235 | 9.300965 | 6.097295 | 6.097295 | 5.519745 | 3.359413 | 3.359413 | 2.593407 | 2.593407 | 1.676211 | 1.676211 | 0.991637 | 0.991637 | -1.2 | 405.292308 | 8.892593 | 3.040026 | 1.514803 | 67.939215 | 15.319582 | 6.103966 | 5.783245 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 6.07602 | 11.993926 | 6.103966 | 24.908657 | 11.75255 | 0 | 0 | 0 | 18.628754 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 39.280065 | 9.589074 | 0 | 6.420822 | 11.649125 | 0 | 0 | 0 | 94.83 | 23.960483 | 9.589074 | 0 | 11.993926 | 0 | 6.07602 | 0 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 21.10851 | 26.347925 | -0.168704 | -1.999583 | 0 | -2.121481 | 0 | 0 | 0.428571 | 12 | 3 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 3 | 5 | 1 | 0 | 0 | 0 | 1 | -1.308 | 37.3564 | 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 | 0 | 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 | C1C(C(C(=O)C=C1C(=O)O)O)O |
79 | 10.689371 | 10.689371 | 0.95489 | -4.846506 | 0.201663 | 288.145 | 275.041 | 288.024633 | 106 | 0 | 0.469171 | -0.4755 | 0.4755 | 0.469171 | 1.111111 | 1.611111 | 2 | 31.204462 | 10.035082 | 2.298317 | -2.214928 | 2.353834 | -2.412025 | 7.458294 | -0.151318 | 2.228296 | 4.278827 | 348.135358 | 14.508072 | 8.909753 | 9.80418 | 8.0424 | 4.546992 | 6.077289 | 3.344084 | 4.583437 | 1.83499 | 2.320411 | 0.926488 | 1.273412 | -0.87 | 3,821.527409 | 17.13 | 6.901778 | 6.765879 | 100.680506 | 30.212933 | 12.207933 | 0 | 5.783245 | 0 | 13.792002 | 9.318284 | 9.359585 | 0 | 0 | 0 | 0 | 6.420822 | 12.710848 | 48.890803 | 19.575247 | 0 | 0 | 0 | 24.732721 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 66.884264 | 18.67787 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 181.82 | 50.91485 | 24.367177 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 19.999878 | 14.139533 | 0 | 37.455193 | 35.823392 | 0 | -3.201978 | 0 | -6.734482 | -0.996264 | -4.846506 | 0.714286 | 18 | 6 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 6 | 11 | 8 | 0 | 0 | 0 | 0 | -2.7778 | 53.2763 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(C(COP(=O)(O)O)O)O)O)C(=O)C(=O)O |
80 | 10.94357 | 10.94357 | 0.345427 | -4.999905 | 0.237038 | 324.178 | 311.074 | 324.024633 | 118 | 0 | 0.469754 | -0.480443 | 0.480443 | 0.469754 | 1.333333 | 1.904762 | 2.333333 | 31.204463 | 9.918719 | 2.393596 | -2.32175 | 2.405638 | -2.433614 | 7.45866 | -0.140544 | 2.31169 | 3.00401 | 531.956504 | 16.369879 | 10.448138 | 11.342565 | 9.508726 | 5.458368 | 6.988665 | 4.137008 | 5.32898 | 2.56997 | 3.08803 | 1.668419 | 2.171096 | -1.71 | 20,019.231489 | 17.34184 | 6.373309 | 4.957295 | 117.709607 | 29.843268 | 18.311899 | 5.759165 | 0 | 0 | 19.761308 | 4.523747 | 14.154123 | 0 | 0 | 0 | 12.654956 | 11.993926 | 0 | 48.521138 | 19.761308 | 0 | 0 | 0 | 24.732721 | 0 | 23.987225 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 55.356915 | 23.414733 | 0 | 6.420822 | 23.987225 | 0 | 0 | 0 | 170.82 | 43.832372 | 19.26065 | 0 | 11.993926 | 0 | 6.07602 | 0 | 0 | 0 | 11.102683 | 24.736741 | 19.863058 | 0 | 38.991117 | 27.398718 | -0.345427 | -3.696804 | 0 | -4.296666 | 3.058131 | -4.999905 | 0.4 | 21 | 5 | 10 | 1 | 0 | 1 | 0 | 0 | 0 | 6 | 5 | 11 | 6 | 0 | 0 | 0 | 1 | -0.7766 | 64.9085 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C=C(C(=O)O)OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O |
81 | 10.019167 | 10.019167 | 0.763889 | -2.958786 | 0.403785 | 152.042 | 147.002 | 151.98746 | 52 | 0 | 0.372243 | -0.475488 | 0.475488 | 0.372243 | 1.444444 | 1.888889 | 2 | 31.125648 | 10.467224 | 2.122395 | -1.862986 | 2.104624 | -2.138325 | 7.391534 | -0.147423 | 1.634374 | 3.788428 | 161.586043 | 7.439158 | 4.326279 | 5.326279 | 4.036581 | 2.016693 | 3.579261 | 1.298844 | 2.439875 | 0.550319 | 1.173885 | 0.212963 | 0.63889 | -0.67 | 60.471844 | 8.33 | 3.374024 | 3.875703 | 51.172022 | 9.999939 | 0 | 8.027936 | 5.783245 | 0 | 5.969305 | 9.359585 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.16191 | 24.154062 | 19.780487 | 0 | 0 | 0 | 0 | 6.16191 | 0 | 0 | 0 | 0 | 0 | 0 | 8.027936 | 27.914399 | 14.154123 | 0 | 0 | 0 | 0 | 0 | 0 | 91.67 | 25.942397 | 14.154123 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.999939 | 9.815185 | 0 | 27.704491 | 7.847639 | 0 | -2.885381 | 0 | -0.763889 | 0 | -2.958786 | 0.333333 | 9 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 6 | 3 | 0 | 0 | 0 | 0 | -0.8929 | 28.7301 | 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 | 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(=O)C(=O)O)P(=O)O |
82 | 12.667702 | 12.667702 | 0.014732 | -5.600135 | 0.04362 | 911.667 | 867.315 | 911.157468 | 328 | 0 | 0.480708 | -0.481151 | 0.481151 | 0.480708 | 1.017241 | 1.672414 | 2.310345 | 32.166581 | 9.868617 | 2.500812 | -2.29562 | 2.609127 | -2.461792 | 8.131801 | -0.142228 | 3.633902 | 1.466841 | 1,947.902203 | 43.854796 | 30.791088 | 34.290866 | 26.618047 | 16.60608 | 22.112866 | 13.53402 | 18.922076 | 7.822062 | 11.796335 | 5.045319 | 8.719143 | -3.01 | 629,992,248,087.4276 | 49.352944 | 20.033762 | 15.225783 | 331.993281 | 61.103864 | 36.259886 | 22.808218 | 11.814359 | 0 | 29.437397 | 37.31649 | 28.64708 | 4.310631 | 0 | 25.609359 | 6.923737 | 37.099 | 31.562956 | 95.491785 | 75.110659 | 0 | 30.152612 | 5.41499 | 76.278494 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 144.49078 | 55.492029 | 5.41499 | 46.261578 | 12.65464 | 0 | 11.163878 | 0 | 421.16 | 114.082248 | 67.766522 | 0 | 42.244929 | 0 | 28.983625 | 20.771212 | 0 | 0 | 34.419891 | 24.624552 | 61.969383 | 0.771237 | 98.218973 | 44.399572 | 2.441535 | -2.811688 | 0 | -8.219022 | 1.290089 | -16.476745 | 0.666667 | 58 | 12 | 27 | 0 | 1 | 1 | 0 | 2 | 2 | 21 | 11 | 31 | 23 | 0 | 1 | 1 | 3 | -1.7195 | 194.5917 | 1 | 3 | 2 | 1 | 0 | 4 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O |
83 | 10.128622 | 10.128622 | 0.171111 | -0.952824 | 0.549283 | 162.209 | 146.081 | 162.11247 | 66 | 0 | 0.305713 | -0.481156 | 0.481156 | 0.305713 | 1.454545 | 1.909091 | 2.181818 | 16.368572 | 10.214394 | 2.170888 | -2.254523 | 1.980055 | -2.415379 | 5.667681 | -0.873074 | 1.534524 | 3.694259 | 139.111337 | 9.068914 | 7.241453 | 7.241453 | 4.810349 | 3.513848 | 3.513848 | 3.724584 | 3.724584 | 1.168717 | 1.168717 | 0.898365 | 0.898365 | -0.61 | 108.95123 | 10.39 | 3.68662 | 7.285017 | 66.648698 | 14.696086 | 12.648723 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 27.563838 | 19.490623 | 5.969305 | 0 | 0 | 0 | 12.524788 | 27.687772 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 54.45713 | 4.794537 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 57.53 | 12.073272 | 4.794537 | 0 | 6.420822 | 11.027787 | 0 | 0 | 0 | 21.143016 | 0 | 10.213055 | 0.577824 | 0 | 10.128622 | 17.472537 | 0 | -0.952824 | 0 | -0.914167 | 0.464583 | 5.723424 | 0.857143 | 11 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 4 | 0 | 0 | 0 | 0 | -0.4718 | 41.159 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)CC(CC(=O)O)O |
84 | 10.38287 | 10.38287 | 0.078704 | -1.14037 | 0.408716 | 153.137 | 146.081 | 153.042593 | 58 | 0 | 0.337435 | -0.505768 | 0.505768 | 0.337435 | 1.454545 | 2.090909 | 2.545455 | 16.365907 | 10.152295 | 2.085685 | -2.002968 | 2.222981 | -2.010671 | 5.945013 | 0.069743 | 1.93918 | 3.273581 | 295.737202 | 8.430721 | 5.612077 | 5.612077 | 5.125898 | 2.93403 | 2.93403 | 2.043527 | 2.043527 | 1.313518 | 1.313518 | 0.739511 | 0.739511 | -1.71 | 275.363604 | 7.397643 | 2.494363 | 1.235986 | 62.886226 | 15.946722 | 5.749512 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 6.066367 | 12.132734 | 0 | 11.250838 | 15.007592 | 11.656692 | 0 | 0 | 0 | 0 | 5.733667 | 23.762553 | 0 | 5.749512 | 5.733667 | 5.687386 | 5.749512 | 0 | 16.18236 | 0 | 0 | 10.357989 | 18.199101 | 0 | 0 | 0 | 83.55 | 5.969305 | 4.794537 | 0 | 17.00035 | 0 | 0 | 18.199101 | 0 | 0 | 0 | 15.946722 | 0 | 0 | 10.38287 | 17.45963 | 5.076759 | -1.344167 | 4.091574 | 0 | 0 | 0 | 0 | 11 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 1 | 0.6726 | 39.4785 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1=CC(=C(C(=C1)O)N)C(=O)O |
85 | 9.770324 | 9.770324 | 0.282407 | -0.956019 | 0.505295 | 104.105 | 96.041 | 104.047344 | 42 | 0 | 0.308045 | -0.480971 | 0.480971 | 0.308045 | 1.857143 | 2.285714 | 2.285714 | 16.369121 | 10.203044 | 2.059854 | -1.953123 | 1.883288 | -2.122651 | 5.689644 | -0.141801 | 1.645711 | 3.343417 | 69.335159 | 5.861807 | 4.087133 | 4.087133 | 3.180739 | 2.018232 | 2.018232 | 1.421859 | 1.421859 | 0.695432 | 0.695432 | 0.078093 | 0.078093 | -0.57 | 27.977093 | 6.43 | 2.577421 | 2.166648 | 41.584067 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 12.524788 | 15.007592 | 5.969305 | 0 | 0 | 5.917906 | 6.923737 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22.789242 | 4.794537 | 5.917906 | 6.923737 | 0 | 0 | 0 | 0 | 57.53 | 11.887211 | 4.794537 | 0 | 6.606882 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 9.770324 | 16.146343 | 0 | -1.581019 | 0 | 0 | 1.164352 | 0 | 0.75 | 7 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 2 | 0 | 0 | 0 | 0 | -0.3006 | 23.8856 | 1 | 1 | 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 | CC(CO)C(=O)O |
86 | 12.64332 | 12.64332 | 0.025859 | -5.573417 | 0.049363 | 853.631 | 811.295 | 853.151988 | 306 | 0 | 0.480708 | -0.395604 | 0.480708 | 0.395604 | 1.074074 | 1.740741 | 2.388889 | 32.166581 | 9.868617 | 2.50028 | -2.295618 | 2.608977 | -2.461788 | 8.132152 | -0.13659 | 3.636035 | 1.510718 | 1,781.053348 | 40.647689 | 28.80587 | 32.305648 | 24.965782 | 15.63103 | 21.137816 | 12.320436 | 17.655519 | 7.422333 | 11.61718 | 4.498601 | 8.091981 | -2.48 | 146,892,796,937.17706 | 45.906093 | 19.108081 | 13.329481 | 310.30764 | 55.997336 | 36.259886 | 22.808218 | 11.814359 | 0 | 23.468091 | 32.521953 | 28.64708 | 4.310631 | 0 | 32.533097 | 0 | 36.596085 | 26.147966 | 85.590721 | 69.141353 | 0 | 30.152612 | 11.332897 | 57.8358 | 44.39668 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 134.420778 | 50.697492 | 11.332897 | 33.419934 | 12.65464 | 0 | 11.163878 | 0 | 383.86 | 90.472878 | 57.865458 | 0 | 53.967088 | 0 | 28.983625 | 13.847474 | 6.923737 | 0 | 34.419891 | 24.624552 | 61.927039 | 0.942894 | 87.000615 | 34.956589 | 4.232245 | -1.795639 | 0 | -6.985181 | 1.622644 | -16.401206 | 0.68 | 54 | 11 | 25 | 0 | 1 | 1 | 0 | 2 | 2 | 20 | 10 | 29 | 21 | 0 | 1 | 1 | 3 | -1.7069 | 183.3479 | 0 | 3 | 3 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
87 | 11.598148 | 11.598148 | 0.064733 | -1.269214 | 0.32263 | 224.216 | 212.12 | 224.079707 | 86 | 0 | 0.320444 | -0.50577 | 0.50577 | 0.320444 | 1.375 | 2 | 2.5625 | 16.367731 | 10.020772 | 2.192739 | -2.079463 | 2.240907 | -2.322323 | 6.031077 | -0.137988 | 2.212145 | 2.891766 | 430.827248 | 12.292529 | 8.382132 | 8.382132 | 7.430428 | 4.521964 | 4.521964 | 3.310405 | 3.310405 | 2.106023 | 2.106023 | 1.193171 | 1.193171 | -2.08 | 2,869.151894 | 11.991839 | 4.626327 | 2.484272 | 91.482465 | 21.68039 | 11.791353 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 6.066367 | 12.132734 | 11.984273 | 5.687386 | 19.802129 | 17.439937 | 0 | 0 | 5.733667 | 12.462662 | 5.733667 | 23.762553 | 0 | 5.749512 | 11.467335 | 5.687386 | 5.749512 | 0 | 28.007446 | 4.794537 | 0 | 16.77881 | 18.199101 | 0 | 0 | 0 | 126.64 | 17.794391 | 14.695602 | 0 | 23.421171 | 0 | 0 | 18.199101 | 0 | 0 | 0 | 16.573862 | 0 | 0 | 22.058245 | 17.811325 | 10.710975 | -1.98137 | 2.92564 | -0.358148 | 0 | 0 | 0.2 | 16 | 6 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 4 | 6 | 4 | 0 | 0 | 0 | 1 | -0.0409 | 57.0779 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N |
88 | 12.666428 | 12.666428 | 0.016032 | -5.59678 | 0.041206 | 911.667 | 867.315 | 911.157468 | 328 | 0 | 0.480708 | -0.481229 | 0.481229 | 0.480708 | 1.017241 | 1.689655 | 2.344828 | 32.166581 | 9.868617 | 2.500491 | -2.295616 | 2.609074 | -2.461779 | 8.131765 | -0.137882 | 3.667641 | 1.454053 | 1,917.824214 | 43.639253 | 30.575545 | 34.075323 | 26.804787 | 16.750062 | 22.256848 | 13.080149 | 18.468204 | 7.858549 | 11.855152 | 4.938512 | 8.509562 | -3.01 | 819,547,364,002.6399 | 49.352944 | 20.987732 | 15.544672 | 331.993281 | 61.103864 | 36.259886 | 22.808218 | 11.814359 | 0 | 29.437397 | 37.31649 | 28.64708 | 4.310631 | 0 | 25.609359 | 6.420822 | 43.519822 | 25.64505 | 95.491785 | 75.110659 | 0 | 30.152612 | 5.41499 | 76.278494 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 144.993695 | 55.492029 | 5.41499 | 45.758662 | 12.65464 | 0 | 11.163878 | 0 | 421.16 | 101.743521 | 67.766522 | 0 | 61.507394 | 0 | 28.983625 | 13.847474 | 0 | 0 | 34.419891 | 24.624552 | 61.972953 | 0.82537 | 97.887291 | 44.08171 | 4.181637 | -2.573851 | 0 | -8.881457 | 0.1403 | -16.467287 | 0.666667 | 58 | 12 | 27 | 0 | 1 | 1 | 0 | 2 | 2 | 21 | 11 | 31 | 24 | 0 | 1 | 1 | 3 | -1.7195 | 194.5917 | 1 | 3 | 3 | 1 | 0 | 4 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(CCC(=O)O)O)O |
89 | 10.195051 | 10.195051 | 0.100648 | -0.820979 | 0.713285 | 166.176 | 156.096 | 166.062994 | 64 | 0 | 0.303178 | -0.507956 | 0.507956 | 0.303178 | 1.416667 | 2.166667 | 2.75 | 16.365179 | 10.10827 | 1.983755 | -1.976867 | 2.115319 | -1.963691 | 5.666038 | -0.136472 | 2.010032 | 2.574936 | 280.857066 | 8.974691 | 6.52629 | 6.52629 | 5.681541 | 3.679812 | 3.679812 | 2.56364 | 2.56364 | 1.538106 | 1.538106 | 0.963245 | 0.963245 | -1.51 | 482.407575 | 8.585329 | 3.758873 | 2.617263 | 70.276219 | 10.213055 | 5.749512 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.132734 | 24.117007 | 6.420822 | 0 | 15.007592 | 5.969305 | 0 | 0 | 0 | 12.841643 | 0 | 29.82892 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 16.18236 | 11.215359 | 0 | 11.984273 | 24.265468 | 0 | 0 | 0 | 57.53 | 5.969305 | 4.794537 | 0 | 12.170333 | 6.420822 | 5.563451 | 0 | 24.265468 | 0 | 0 | 10.213055 | 0 | 0 | 10.195051 | 17.412462 | 0.844815 | -0.642378 | 6.627365 | 0.562685 | 0 | 0 | 0.222222 | 12 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 3 | 0 | 0 | 0 | 1 | 1.4094 | 44.0636 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC(=C1)O)CCC(=O)O |
90 | 11.15417 | 11.15417 | 0.003911 | -0.835316 | 0.836216 | 340.423 | 316.231 | 340.178693 | 132 | 0 | 0.119124 | -0.496743 | 0.496743 | 0.119124 | 1.44 | 2.28 | 2.96 | 16.465358 | 9.705133 | 2.4912 | -2.539796 | 2.436314 | -2.626771 | 5.834957 | -0.127228 | 2.664859 | 1.69169 | 808.627889 | 17.604084 | 14.428789 | 14.428789 | 12.052992 | 8.762586 | 8.762586 | 7.182572 | 7.182572 | 5.942151 | 5.942151 | 4.449232 | 4.449232 | -1.95 | 690,984.70571 | 16.514775 | 6.091269 | 2.630467 | 147.10766 | 14.949918 | 5.749512 | 0 | 0 | 0 | 0 | 9.883888 | 0 | 0 | 6.578936 | 6.07602 | 55.133225 | 24.169665 | 24.331515 | 14.949918 | 10.902925 | 0 | 9.883888 | 5.917906 | 30.588501 | 20.19931 | 48.680719 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 51.939145 | 0 | 5.917906 | 24.509061 | 43.117268 | 0 | 10.902925 | 0 | 65.82 | 11.705017 | 10.213055 | 0 | 11.959747 | 6.544756 | 41.602288 | 0 | 19.382661 | 24.265468 | 16.462824 | 4.736863 | 5.329744 | 0 | 6.588815 | 22.77961 | 0.872562 | 0.900686 | 7.596123 | 4.478405 | 5.236243 | 1.634478 | 0.45 | 25 | 2 | 5 | 0 | 3 | 3 | 1 | 1 | 2 | 5 | 2 | 5 | 4 | 0 | 3 | 3 | 5 | 2.2881 | 96.4866 | 0 | 2 | 1 | 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 | 1 | 0 | 4 | 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 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O |
91 | 10.51375 | 10.51375 | 0.206713 | -1.221862 | 0.547439 | 160.125 | 152.061 | 160.037173 | 62 | 0 | 0.310368 | -0.481221 | 0.481221 | 0.310368 | 0.909091 | 1.454545 | 1.818182 | 16.369079 | 10.155815 | 2.08431 | -1.918666 | 1.941637 | -2.079395 | 5.952027 | -0.142438 | 1.81836 | 3.534604 | 183.411664 | 8.853371 | 5.740492 | 5.740492 | 5.019745 | 2.9738 | 2.9738 | 2.002929 | 2.002929 | 0.966099 | 0.966099 | 0.503411 | 0.503411 | -1.39 | 169.107515 | 9.61 | 4.429367 | 6.495862 | 62.636995 | 10.213055 | 12.204067 | 0 | 0 | 0 | 11.938611 | 14.383612 | 0 | 0 | 0 | 0 | 0 | 6.420822 | 6.420822 | 24.596666 | 17.721856 | 0 | 0 | 0 | 19.262465 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27.93491 | 14.383612 | 0 | 19.262465 | 0 | 0 | 0 | 0 | 91.67 | 24.142677 | 14.383612 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 30.28977 | 16.177704 | 0 | -2.871271 | 0 | -1.096204 | 0 | 0 | 0.5 | 11 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 5 | 5 | 0 | 0 | 0 | 0 | -0.105 | 34.1296 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 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(CC(=O)O)C(=O)CC(=O)O |
92 | 12.663327 | 12.663327 | 0.014167 | -5.600203 | 0.032499 | 909.651 | 867.315 | 909.141818 | 326 | 0 | 0.480708 | -0.481221 | 0.481221 | 0.480708 | 1 | 1.672414 | 2.327586 | 32.166581 | 9.868617 | 2.500469 | -2.295615 | 2.609053 | -2.461776 | 8.132351 | -0.138616 | 3.667641 | 1.455532 | 1,964.973101 | 43.639253 | 30.45923 | 33.959008 | 26.804787 | 16.586598 | 22.093383 | 12.898978 | 18.287033 | 7.724042 | 11.698315 | 4.841809 | 8.365672 | -3.3 | 819,547,364,002.6399 | 49.064771 | 20.788765 | 15.380407 | 331.360569 | 55.997336 | 42.043131 | 22.808218 | 11.814359 | 0 | 29.437397 | 42.111027 | 28.64708 | 4.310631 | 0 | 25.609359 | 0 | 37.099 | 32.382727 | 95.179795 | 80.893904 | 0 | 30.152612 | 5.41499 | 70.174528 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 139.566446 | 60.286567 | 5.41499 | 45.758662 | 12.65464 | 0 | 11.163878 | 0 | 418 | 114.264442 | 67.454532 | 0 | 48.66575 | 0 | 28.983625 | 13.847474 | 0 | 0 | 34.419891 | 24.624552 | 61.945969 | 0.764536 | 109.316009 | 34.226974 | 4.170387 | -3.230505 | 0 | -8.296457 | 0.08005 | -16.476963 | 0.62963 | 58 | 11 | 27 | 0 | 1 | 1 | 0 | 2 | 2 | 21 | 10 | 31 | 24 | 0 | 1 | 1 | 3 | -1.5113 | 193.5919 | 1 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 1 | 1 | 5 | 4 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O |
93 | 10.73287 | 10.73287 | 0.903526 | -2.392407 | 0.289313 | 194.139 | 184.059 | 194.042653 | 76 | 0 | 0.339992 | -0.478983 | 0.478983 | 0.339992 | 1.153846 | 1.615385 | 1.923077 | 16.408206 | 10.059076 | 2.326176 | -2.14825 | 1.986511 | -2.445496 | 6.027602 | -0.15811 | 2.122578 | 4.332716 | 201.159448 | 10.593858 | 6.491722 | 6.491722 | 5.91279 | 3.330287 | 3.330287 | 2.337902 | 2.337902 | 1.346442 | 1.346442 | 0.572905 | 0.572905 | -1.02 | 507.296251 | 11.98 | 4.873487 | 3.070999 | 72.858175 | 25.532637 | 12.207933 | 0 | 11.887211 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 35.121711 | 11.75255 | 0 | 0 | 0 | 18.311899 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 62.203968 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 135.29 | 36.671331 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.532637 | 0 | 0 | 20.762908 | 42.546137 | 0 | -3.288667 | 0 | -6.283519 | -0.903526 | 0 | 0.666667 | 13 | 5 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 5 | 7 | 5 | 0 | 0 | 0 | 0 | -3.2849 | 37.749 | 1 | 4 | 4 | 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(C(=O)C(C(=O)O)O)O)O)O |
94 | 9.873333 | 9.873333 | 0.3125 | -1.0625 | 0.500996 | 102.089 | 96.041 | 102.031694 | 40 | 0 | 0.310356 | -0.480908 | 0.480908 | 0.310356 | 1.571429 | 2 | 2 | 16.365927 | 10.321369 | 1.977094 | -1.803621 | 1.770866 | -2.004745 | 5.925979 | -0.139235 | 1.272906 | 3.31802 | 83.10803 | 5.861807 | 3.970817 | 3.970817 | 3.125898 | 1.838962 | 1.838962 | 1.27253 | 1.27253 | 0.400171 | 0.400171 | 0.212963 | 0.212963 | -0.86 | 19.093584 | 6.14 | 2.33683 | 5.14 | 40.951355 | 5.106527 | 12.204067 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 14.695602 | 11.75255 | 0 | 0 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 9.589074 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 54.37 | 5.969305 | 9.589074 | 0 | 12.204067 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 19.462222 | 7.863056 | 0 | -1.375 | 0 | -0.361111 | 1.244167 | 0 | 0.5 | 7 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0.0501 | 22.9338 | 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 | 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)CC(=O)O |
95 | 11.691846 | 11.691846 | 0.700077 | -1.913578 | 0.259151 | 340.281 | 320.121 | 340.100561 | 134 | 0 | 0.1971 | -0.393566 | 0.393566 | 0.1971 | 0.869565 | 1.478261 | 2.043478 | 16.725275 | 9.975652 | 2.495109 | -2.430778 | 2.26716 | -2.631212 | 5.881325 | -0.336156 | 2.545285 | 2.130919 | 415.811118 | 17.309037 | 11.873854 | 11.873854 | 10.810968 | 6.935635 | 6.935635 | 5.347098 | 5.347098 | 3.812355 | 3.812355 | 2.452664 | 2.452664 | -0.73 | 108,711.667779 | 18.606403 | 7.441265 | 3.534758 | 129.803746 | 49.956281 | 36.623798 | 24.467265 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 54.750818 | 5.783245 | 0 | 0 | 0 | 55.307818 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 110.050519 | 19.005126 | 0 | 0 | 0 | 0 | 0 | 0 | 186.37 | 74.304827 | 35.433702 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.317116 | 15.117832 | 0 | 11.691846 | 66.447721 | 0 | -1.048473 | 0 | -14.613981 | -1.428277 | 0 | 0.916667 | 23 | 7 | 11 | 0 | 2 | 2 | 0 | 0 | 0 | 11 | 7 | 11 | 4 | 0 | 2 | 2 | 2 | -5.189 | 67.6196 | 0 | 7 | 7 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C1C(C(C(C(O1)O)O)O)OC2C(C(=O)C(C(O2)CO)O)O)O |
96 | 9.835648 | 9.835648 | 0.226852 | -1.421296 | 0.383787 | 120.129 | 116.097 | 119.988115 | 40 | 0 | 0.372547 | -0.475477 | 0.475477 | 0.372547 | 1.571429 | 2 | 2 | 32.116866 | 10.46788 | 2.053645 | -1.797612 | 1.746218 | -2.1244 | 7.807348 | -0.147315 | 1.645711 | 3.57792 | 98.353142 | 5.861807 | 3.418031 | 4.312458 | 3.180739 | 1.551636 | 2.184092 | 0.886443 | 1.202671 | 0.382143 | 0.669356 | 0.06763 | 0.202891 | -0.51 | 27.977093 | 6.49 | 2.627699 | 2.218597 | 45.74148 | 5.106527 | 0 | 0 | 5.783245 | 0 | 5.969305 | 4.794537 | 4.794537 | 12.628789 | 0 | 0 | 0 | 0 | 5.752854 | 14.695602 | 24.381339 | 0 | 0 | 0 | 0 | 5.752854 | 0 | 0 | 0 | 0 | 0 | 0 | 12.628789 | 22.611931 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 54.37 | 11.75255 | 9.589074 | 0 | 5.752854 | 0 | 0 | 0 | 0 | 0 | 12.628789 | 5.106527 | 0 | 3.424506 | 19.367546 | 7.783565 | 0 | -2.520062 | 0 | 0 | 0 | 0 | 0.333333 | 7 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | -0.4301 | 26.4958 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 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 | 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(=O)C(=O)O)S |
97 | 12.648965 | 12.648965 | 0.030068 | -5.565613 | 0.046603 | 849.643 | 807.307 | 849.157074 | 304 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1.074074 | 1.740741 | 2.388889 | 32.16658 | 9.868617 | 2.500169 | -2.295614 | 2.608964 | -2.46177 | 8.135774 | -0.136583 | 3.603303 | 1.512501 | 1,838.051193 | 40.647689 | 29.151549 | 32.651327 | 24.91094 | 15.617879 | 21.124665 | 12.458502 | 17.793585 | 7.152629 | 11.062958 | 4.559176 | 8.112538 | -2.7 | 129,987,117,283.29327 | 45.68766 | 18.959668 | 13.797475 | 311.188746 | 50.890809 | 36.259886 | 17.692941 | 16.929636 | 0 | 23.468091 | 32.521953 | 28.64708 | 4.310631 | 0 | 31.182464 | 19.923495 | 30.678179 | 19.541084 | 80.484193 | 69.141353 | 0 | 30.152612 | 5.41499 | 64.759537 | 37.789798 | 24.303765 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 122.707369 | 50.697492 | 5.41499 | 40.343672 | 24.303765 | 0 | 11.163878 | 0 | 363.63 | 84.554972 | 57.865458 | 0 | 41.607352 | 5.752854 | 34.556729 | 19.923495 | 13.847474 | 0 | 34.419891 | 19.518025 | 61.980958 | 1.022153 | 87.021396 | 26.135382 | 5.097928 | -1.132328 | 0 | -5.445627 | 4.032625 | -16.379154 | 0.615385 | 54 | 10 | 24 | 0 | 1 | 1 | 0 | 2 | 2 | 19 | 9 | 28 | 20 | 0 | 1 | 1 | 3 | -0.3691 | 186.5291 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C |
98 | 11.210196 | 11.210196 | 0.141789 | -0.977166 | 0.106711 | 683.074 | 612.514 | 682.532496 | 276 | 0 | 0.335193 | -0.507663 | 0.507663 | 0.335193 | 0.48 | 0.78 | 1.08 | 16.365688 | 10.019583 | 2.068405 | -2.051704 | 2.21365 | -1.97057 | 5.876348 | 0.069643 | 3.037122 | 2.284112 | 1,430.28536 | 37.31298 | 33.26013 | 33.26013 | 23.759836 | 19.043186 | 19.043186 | 14.758306 | 14.758306 | 9.276991 | 9.276991 | 5.746607 | 5.746607 | -3.59 | 23,957,995,075.81584 | 44.431547 | 26.250564 | 22.932039 | 306.627195 | 10.213055 | 5.749512 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 93.192997 | 182.388512 | 0 | 5.563451 | 15.007592 | 5.969305 | 0 | 0 | 0 | 158.625959 | 0 | 122.519001 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 16.18236 | 6.420822 | 0 | 168.126578 | 111.392098 | 0 | 0 | 0 | 57.53 | 5.969305 | 15.007592 | 0 | 11.312963 | 11.984273 | 77.049859 | 69.559214 | 6.066367 | 0 | 110.921796 | 0 | 0 | 0 | 11.210196 | 19.244783 | 12.425667 | -0.835377 | 4.440295 | 34.996363 | 20.018073 | 0 | 0.510638 | 50 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 24 | 0 | 0 | 0 | 1 | 14.6846 | 219.1381 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 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 | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C)C)C |
99 | 10.047593 | 10.047593 | 0.12463 | 0.12463 | 0.568137 | 122.123 | 116.075 | 122.036779 | 46 | 0 | 0.149685 | -0.507942 | 0.507942 | 0.149685 | 1.444444 | 2.222222 | 2.666667 | 16.25475 | 10.216724 | 1.877697 | -1.887195 | 2.074654 | -1.747421 | 5.747595 | 0.111799 | 1.881408 | 3.070761 | 217.911065 | 6.690234 | 4.742213 | 4.742213 | 4.325699 | 2.569351 | 2.569351 | 1.712838 | 1.712838 | 1.006293 | 1.006293 | 0.598102 | 0.598102 | -1.31 | 126.054357 | 5.820039 | 2.306764 | 1.287705 | 52.752101 | 5.106527 | 12.035672 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 12.132734 | 5.563451 | 0 | 9.901065 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 29.82892 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 11.392688 | 0 | 0 | 10.357989 | 24.265468 | 0 | 0 | 0 | 37.3 | 0 | 4.794537 | 0 | 5.749512 | 11.849612 | 0 | 12.132734 | 12.132734 | 0 | 0 | 5.106527 | 0 | 0 | 10.047593 | 8.785278 | 0.49537 | 0.12463 | 6.186296 | 0.694167 | 0 | 0 | 0 | 9 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 1.2047 | 33.4943 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1=CC(=CC(=C1)O)C=O |