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id TAE0 TAE1 TAE2 TAE3 TAE4 TAE5 TAE6 TAE7 TAE8 TAE9 TAE10 TAE11 TAE12 TAE13 TAE14 TAE15 TAE16 TAE17 TAE18 TAE19 TAE20 TAE21 TAE22 TAE23 TAE24 TAE25 TAE26 TAE27 TAE28 TAE29 TAE30 TAE31 TAE32 TAE33 TAE34 TAE35 TAE36 TAE37 TAE38 TAE39 TAE40 TAE41 TAE42 TAE43 TAE44 TAE45 TAE46 TAE47 TAE48 TAE49 TAE50 TAE51 TAE52 TAE53 TAE54 TAE55 TAE56 TAE57 TAE58 TAE59 TAE60 TAE61 TAE62 TAE63 TAE64 TAE65 TAE66 TAE67 TAE68 TAE69 TAE70 TAE71 TAE72 TAE73 TAE74 TAE75 TAE76 TAE77 TAE78 TAE79 TAE80 TAE81 TAE82 TAE83 TAE84 TAE85 TAE86 TAE87 TAE88 TAE89 TAE90 TAE91 TAE92 TAE93 TAE94 TAE95 TAE96 TAE97 TAE98 TAE99 TAE100 TAE101 TAE102 TAE103 TAE104 TAE105 TAE106 TAE107 TAE108 TAE109 TAE110 TAE111 TAE112 TAE113 TAE114 TAE115 TAE116 TAE117 TAE118 TAE119 TAE120 TAE121 TAE122 TAE123 TAE124 TAE125 TAE126 TAE127 TAE128 TAE129 TAE130 TAE131 TAE132 TAE133 TAE134 TAE135 TAE136 TAE137 TAE138 TAE139 TAE140 TAE141 TAE142 TAE143 TAE144 TAE145 TAE146 nA nR nN nD nC nF nQ nE nG nH nI nP nL nK nM nS nT nY nV nW Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomLAC nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 | ||
0022_00005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.715767938626238 16.008038345579333 -0.42091059022367594 0.369172910560651 4.53179716204623 12.688531314232572 0.8095238095238095 0.5530000000000004 362.4607010851686 0 2 3.2199999999999998 4 13 29 0 56 0 0 1.2168999999999988 1.480845609999997 97.6243 0 4 0 1 0 0 0 1 3 0 0 0 0.2618099359624907 154 1425 59 52.97222990848442 2.0373934580186317 12.555494826861665 12.555494826861665 0 5.857980995127573 94.83000000000001 1 0.5 0.16666666666666669 4.439191750381925 3.9971965059329175 2.3189837636060755 9.152369232604341 20.196722169625932 8.842297859754169 6.86643562625151 8.003868130077175 1.1052094495921163 1.642784601307477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 8 0 1 0 4 0 0 3 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19.322235434007133 6.25 2.4860198911615687 0.8095238095238095 2831.05 0.6538461538461539 496 18.905412915006313 12.170504622625403 12.320085418354877 11.540204071145046 9.7161073600805 7.819332561635056 5.811462434821477 4.430847560090435 15.701742962868114 9.957047497308322 9.557340138479045 8.653266583245495 7.281019867932494 5.590578716803486 4.11482201209574 2.993701778538949 8.850815589820844 15.530775275493871 24.76523262050264 6.020355595699702 10.303083402336227 15.199080340252207 3.1703650942824857 0.32197527542968946 1.7814460640440457 0.5575667563086659 2.2701372744657116 0.24365261598403626 1.0672218014719006 0.28685599064946843 0 0 0.07216878364870323 0.4250237345359898 1.1166452579993968 0 0 0.07216878364870323 0.35026050822303717 0.8098444818108202 0 0 0 3 1 3 8 4 2 2314.19689232144 2940.3719678316725 4801.370094749005 5398.423244409648 4589.113014908717 29.87234517770473 30.660459885662817 51.320919771325634 64.86613377380522 60.420032646794525 0.5203397849888542 -0.1060955236903802 -0.19867562215210338 0.06502180255385612 0.02240720058673806 3 5 34.71221 60.973789999999966 | ||
id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 | ||
0022_00005 11.996146228019073 16.000005654254316 -0.4179093808953514 0.1899381340205289 4.537215469445531 12.62741132084233 0.8095238095238095 0.5530000000000004 362.4607010851686 0 2 3.2199999999999998 4 13 29 0 56 0 0 1.2168999999999988 1.480845609999997 97.6243 0 4 0 1 0 0 0 1 3 0 0 0 0.2618099359624907 154 1425 59 52.9722299084846 2.0373934580186384 12.55549482686164 12.55549482686164 0 5.857980995127573 94.83000000000001 1 0.5 0.16666666666666669 4.439191750381925 3.9971965059329175 2.3189837636060755 9.152369232604341 20.196722169625932 8.842297859754169 6.86643562625151 8.003868130077175 1.1052094495921163 1.642784601307477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 8 0 1 0 4 0 0 3 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19.322235434007133 6.25 2.4860198911615687 0.8095238095238095 2831.05 0.6538461538461539 496 18.905412915006313 12.170504622625403 12.320085418354877 11.540204071145046 9.7161073600805 7.819332561635056 5.811462434821477 4.430847560090435 15.701742962868114 9.957047497308322 9.557340138479045 8.653266583245495 7.281019867932494 5.590578716803486 4.11482201209574 2.993701778538949 8.850815589820844 15.530775275493871 24.76523262050264 6.020355595699702 10.303083402336227 15.199080340252207 3.1703650942824857 0.32197527542968946 1.7814460640440457 0.5575667563086659 2.2701372744657116 0.24365261598403626 1.0672218014719006 0.28685599064946843 0 0 0.07216878364870323 0.4250237345359898 1.1166452579993968 0 0 0.07216878364870323 0.35026050822303717 0.8098444818108202 0 0 0 3 1 3 8 4 2 2314.19689232144 2940.3719678316725 4801.370094749005 5398.423244409648 4589.113014908717 29.87234517770473 30.660459885662817 51.320919771325634 64.86613377380522 60.420032646794525 0.5203397849888542 -0.1060955236903802 -0.19867562215210338 0.06502180255385612 0.02240720058673806 3 5 34.71221 60.973789999999966 |