Mercurial > repos > bgruening > mordred
changeset 2:d074b0c2b54f draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 7efc367809c29ff5939ea971bd00c69b7f9f5903"
| author | bgruening |
|---|---|
| date | Wed, 06 Nov 2019 13:59:30 -0500 |
| parents | e2f40a02f31a |
| children | cc0f89287ecf |
| files | mordred_descriptors.py mordred_descriptors.xml test-data/10sdf.tab test-data/8smi.tab |
| diffstat | 4 files changed, 37 insertions(+), 24 deletions(-) [+] |
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--- a/mordred_descriptors.py Tue Jun 04 10:29:10 2019 -0400 +++ b/mordred_descriptors.py Wed Nov 06 13:59:30 2019 -0500 @@ -35,7 +35,7 @@ return [Chem.inchi.MolFromInchi(mol, sanitize=True) for mol in mols if mol != ''] -def mordred_descriptors(mols, output, header, use_3d): +def mordred_descriptors(mols, output, header, use_3d, smi_as_col): """ Calculate Mordred descriptors and save as tabular """ @@ -47,6 +47,10 @@ df.iloc[mol] = np.nan df = df.applymap(convert_errors_to_nan) # remove descriptors which errored df = df.round(6) + if smi_as_col: + smiles = [Chem.MolToSmiles(mol) for mol in mols] + df['SMILES'] = smiles + df.to_csv(output, na_rep='', sep='\t', index=False, header=header) # write output @@ -65,7 +69,11 @@ parser.add_argument("--header", dest="header", action="store_true", default=False, help="Write header line.") + + parser.add_argument("--smiles", dest="smiles", action="store_true", + default=False, + help="Add a column with compound SMILES.") args = parser.parse_args() mols = mol_supplier(args.infile, args.iformat) - mordred_descriptors(mols, args.outfile, args.header, args.use_3d) + mordred_descriptors(mols, args.outfile, args.header, args.use_3d, args.smiles)
--- a/mordred_descriptors.xml Tue Jun 04 10:29:10 2019 -0400 +++ b/mordred_descriptors.xml Wed Nov 06 13:59:30 2019 -0500 @@ -1,7 +1,7 @@ -<tool id="ctb_mordred_descriptors" name="Calculate molecular descriptors" version="0.1.0"> +<tool id="ctb_mordred_descriptors" name="Calculate molecular descriptors" version="1.2.0"> <description>with Mordred</description> <requirements> - <requirement type="package" version="1.1.2">mordred</requirement> + <requirement type="package" version="1.2.0">mordred</requirement> </requirements> <command detect_errors="exit_code"><![CDATA[ python '$__tool_directory__/mordred_descriptors.py' @@ -10,6 +10,7 @@ -o '${output}' $header $use_3d + $smi_col ]]></command> <inputs> <param name="input" format="smi,sdf,inchi" type="data" label="Molecule data" @@ -18,6 +19,8 @@ label='Include a header line' help='Include names of the descriptors as the first line in the output file'/> <param name='use_3d' type='boolean' truevalue='--3d' falsevalue='' label='Calculate 3D descriptors' help='Include 3D as well as 2D descriptors - only valid if an SD-file is selected'/> + <param name='smi_col' type='boolean' truevalue='--smiles' falsevalue='' + label='Add column with SMILES' help='Add a column to the output file containing SMILES of all compounds'/> </inputs> <outputs> <data name="output" format="tabular" /> @@ -27,12 +30,14 @@ <param name="input" ftype='sdf' value="10mol.sdf" /> <param name="header" value="True" /> <param name="use_3d" value="True" /> + <param name="smi_col" value="False" /> <output name="output" ftype='tabular' file="10sdf.tab" /> </test> <test> <param name="input" ftype='smi' value="8mol.smi" /> <param name="header" value="True" /> <param name="use_3d" value="False" /> + <param name="smi_col" value="True" /> <output name="output" ftype='tabular' file="8smi.tab" /> </test> </tests>
--- a/test-data/10sdf.tab Tue Jun 04 10:29:10 2019 -0400 +++ b/test-data/10sdf.tab Wed Nov 06 13:59:30 2019 -0500 @@ -1,11 +1,11 @@ -ABC ABCGG nAcid nBase SpAbs_A SpMax_A SpDiam_A SpAD_A SpMAD_A LogEE_A VE1_A VE2_A VE3_A VR1_A VR2_A VR3_A nAromAtom nAromBond nAtom nHeavyAtom nSpiro nBridgehead nHetero nH nB nC nN nO nS nP nF nCl nBr nI nX ATS0dv ATS1dv ATS2dv ATS3dv ATS4dv ATS5dv ATS6dv ATS7dv ATS8dv ATS0d ATS1d ATS2d ATS3d ATS4d ATS5d ATS6d ATS7d ATS8d ATS0s ATS1s ATS2s ATS3s ATS4s ATS5s ATS6s ATS7s ATS8s ATS0Z ATS1Z ATS2Z ATS3Z ATS4Z ATS5Z ATS6Z ATS7Z ATS8Z ATS0m ATS1m ATS2m ATS3m ATS4m ATS5m ATS6m ATS7m ATS8m ATS0v ATS1v ATS2v ATS3v ATS4v ATS5v ATS6v ATS7v ATS8v ATS0se ATS1se ATS2se ATS3se ATS4se ATS5se ATS6se ATS7se ATS8se ATS0pe ATS1pe ATS2pe ATS3pe ATS4pe ATS5pe ATS6pe ATS7pe ATS8pe ATS0are ATS1are ATS2are ATS3are ATS4are ATS5are ATS6are ATS7are ATS8are ATS0p ATS1p ATS2p ATS3p ATS4p ATS5p ATS6p ATS7p ATS8p ATS0i ATS1i ATS2i ATS3i ATS4i ATS5i ATS6i ATS7i ATS8i AATS0dv AATS1dv AATS2dv AATS3dv AATS4dv AATS5dv AATS6dv AATS7dv AATS8dv AATS0d AATS1d AATS2d AATS3d AATS4d AATS5d AATS6d AATS7d AATS8d AATS0s AATS1s AATS2s AATS3s AATS4s AATS5s AATS6s AATS7s AATS8s AATS0Z AATS1Z AATS2Z AATS3Z AATS4Z AATS5Z AATS6Z AATS7Z AATS8Z AATS0m AATS1m AATS2m AATS3m AATS4m AATS5m AATS6m AATS7m AATS8m AATS0v AATS1v AATS2v AATS3v AATS4v AATS5v AATS6v AATS7v AATS8v AATS0se AATS1se AATS2se AATS3se AATS4se AATS5se AATS6se AATS7se AATS8se AATS0pe AATS1pe AATS2pe AATS3pe AATS4pe AATS5pe AATS6pe AATS7pe AATS8pe AATS0are AATS1are AATS2are AATS3are AATS4are AATS5are AATS6are AATS7are AATS8are AATS0p AATS1p AATS2p AATS3p AATS4p AATS5p AATS6p AATS7p AATS8p AATS0i AATS1i AATS2i AATS3i AATS4i AATS5i AATS6i AATS7i AATS8i ATSC0c ATSC1c ATSC2c ATSC3c ATSC4c ATSC5c ATSC6c ATSC7c ATSC8c ATSC0dv ATSC1dv ATSC2dv ATSC3dv ATSC4dv ATSC5dv ATSC6dv ATSC7dv ATSC8dv ATSC0d ATSC1d ATSC2d ATSC3d ATSC4d ATSC5d ATSC6d ATSC7d ATSC8d ATSC0s ATSC1s ATSC2s ATSC3s ATSC4s ATSC5s ATSC6s ATSC7s ATSC8s ATSC0Z ATSC1Z ATSC2Z ATSC3Z ATSC4Z ATSC5Z ATSC6Z ATSC7Z ATSC8Z ATSC0m ATSC1m ATSC2m ATSC3m ATSC4m ATSC5m ATSC6m ATSC7m ATSC8m ATSC0v ATSC1v ATSC2v ATSC3v ATSC4v ATSC5v ATSC6v ATSC7v ATSC8v ATSC0se ATSC1se ATSC2se ATSC3se ATSC4se ATSC5se ATSC6se ATSC7se ATSC8se ATSC0pe ATSC1pe ATSC2pe ATSC3pe ATSC4pe ATSC5pe ATSC6pe ATSC7pe ATSC8pe ATSC0are ATSC1are ATSC2are ATSC3are ATSC4are ATSC5are ATSC6are ATSC7are ATSC8are ATSC0p ATSC1p ATSC2p ATSC3p ATSC4p ATSC5p ATSC6p ATSC7p ATSC8p ATSC0i ATSC1i ATSC2i ATSC3i ATSC4i ATSC5i ATSC6i ATSC7i ATSC8i AATSC0c AATSC1c AATSC2c AATSC3c AATSC4c AATSC5c AATSC6c AATSC7c AATSC8c AATSC0dv AATSC1dv AATSC2dv AATSC3dv AATSC4dv AATSC5dv AATSC6dv AATSC7dv AATSC8dv AATSC0d AATSC1d AATSC2d AATSC3d AATSC4d AATSC5d AATSC6d AATSC7d AATSC8d AATSC0s AATSC1s AATSC2s AATSC3s AATSC4s AATSC5s AATSC6s AATSC7s AATSC8s AATSC0Z AATSC1Z AATSC2Z AATSC3Z AATSC4Z AATSC5Z AATSC6Z AATSC7Z AATSC8Z AATSC0m AATSC1m AATSC2m AATSC3m AATSC4m AATSC5m AATSC6m AATSC7m AATSC8m AATSC0v AATSC1v AATSC2v AATSC3v AATSC4v AATSC5v AATSC6v AATSC7v AATSC8v AATSC0se AATSC1se AATSC2se AATSC3se AATSC4se AATSC5se AATSC6se AATSC7se AATSC8se AATSC0pe AATSC1pe AATSC2pe AATSC3pe AATSC4pe AATSC5pe AATSC6pe AATSC7pe AATSC8pe AATSC0are AATSC1are AATSC2are AATSC3are AATSC4are AATSC5are AATSC6are AATSC7are AATSC8are AATSC0p AATSC1p AATSC2p AATSC3p AATSC4p AATSC5p AATSC6p AATSC7p AATSC8p AATSC0i AATSC1i AATSC2i AATSC3i AATSC4i AATSC5i AATSC6i AATSC7i AATSC8i MATS1c MATS2c MATS3c MATS4c MATS5c MATS6c MATS7c MATS8c MATS1dv MATS2dv MATS3dv MATS4dv MATS5dv MATS6dv MATS7dv MATS8dv MATS1d MATS2d MATS3d MATS4d MATS5d MATS6d MATS7d MATS8d MATS1s MATS2s MATS3s MATS4s MATS5s MATS6s MATS7s MATS8s MATS1Z MATS2Z MATS3Z MATS4Z MATS5Z MATS6Z MATS7Z MATS8Z MATS1m MATS2m MATS3m MATS4m MATS5m MATS6m MATS7m MATS8m MATS1v MATS2v MATS3v MATS4v MATS5v MATS6v MATS7v MATS8v MATS1se MATS2se MATS3se MATS4se MATS5se MATS6se MATS7se MATS8se MATS1pe MATS2pe MATS3pe MATS4pe MATS5pe MATS6pe MATS7pe MATS8pe MATS1are MATS2are MATS3are MATS4are MATS5are MATS6are MATS7are MATS8are MATS1p MATS2p MATS3p MATS4p MATS5p MATS6p MATS7p MATS8p MATS1i MATS2i MATS3i MATS4i MATS5i MATS6i MATS7i MATS8i GATS1c GATS2c GATS3c GATS4c GATS5c GATS6c GATS7c GATS8c GATS1dv GATS2dv GATS3dv GATS4dv GATS5dv GATS6dv GATS7dv GATS8dv GATS1d GATS2d GATS3d GATS4d GATS5d GATS6d GATS7d GATS8d GATS1s GATS2s GATS3s GATS4s GATS5s GATS6s GATS7s GATS8s GATS1Z GATS2Z GATS3Z GATS4Z GATS5Z GATS6Z GATS7Z GATS8Z GATS1m GATS2m GATS3m GATS4m GATS5m GATS6m GATS7m GATS8m GATS1v GATS2v GATS3v GATS4v GATS5v GATS6v GATS7v GATS8v GATS1se GATS2se GATS3se GATS4se GATS5se GATS6se GATS7se GATS8se GATS1pe GATS2pe GATS3pe GATS4pe GATS5pe GATS6pe GATS7pe GATS8pe GATS1are GATS2are GATS3are GATS4are GATS5are GATS6are GATS7are GATS8are GATS1p GATS2p GATS3p GATS4p GATS5p GATS6p GATS7p GATS8p GATS1i GATS2i GATS3i GATS4i GATS5i GATS6i GATS7i GATS8i BCUTc-1h BCUTc-1l BCUTdv-1h BCUTdv-1l BCUTd-1h BCUTd-1l BCUTs-1h BCUTs-1l BCUTZ-1h BCUTZ-1l BCUTm-1h BCUTm-1l BCUTv-1h BCUTv-1l BCUTse-1h BCUTse-1l BCUTpe-1h BCUTpe-1l BCUTare-1h BCUTare-1l BCUTp-1h BCUTp-1l BCUTi-1h BCUTi-1l BalabanJ SpAbs_DzZ SpMax_DzZ SpDiam_DzZ SpAD_DzZ SpMAD_DzZ LogEE_DzZ SM1_DzZ VE1_DzZ VE2_DzZ VE3_DzZ VR1_DzZ VR2_DzZ VR3_DzZ SpAbs_Dzm SpMax_Dzm SpDiam_Dzm SpAD_Dzm SpMAD_Dzm LogEE_Dzm SM1_Dzm VE1_Dzm VE2_Dzm VE3_Dzm VR1_Dzm VR2_Dzm VR3_Dzm SpAbs_Dzv SpMax_Dzv SpDiam_Dzv SpAD_Dzv SpMAD_Dzv LogEE_Dzv SM1_Dzv VE1_Dzv VE2_Dzv VE3_Dzv VR1_Dzv VR2_Dzv VR3_Dzv SpAbs_Dzse SpMax_Dzse SpDiam_Dzse SpAD_Dzse SpMAD_Dzse LogEE_Dzse SM1_Dzse VE1_Dzse VE2_Dzse VE3_Dzse VR1_Dzse VR2_Dzse VR3_Dzse SpAbs_Dzpe SpMax_Dzpe SpDiam_Dzpe SpAD_Dzpe SpMAD_Dzpe LogEE_Dzpe SM1_Dzpe VE1_Dzpe VE2_Dzpe VE3_Dzpe VR1_Dzpe VR2_Dzpe VR3_Dzpe SpAbs_Dzare SpMax_Dzare SpDiam_Dzare SpAD_Dzare SpMAD_Dzare LogEE_Dzare SM1_Dzare VE1_Dzare VE2_Dzare VE3_Dzare VR1_Dzare VR2_Dzare VR3_Dzare SpAbs_Dzp SpMax_Dzp SpDiam_Dzp SpAD_Dzp SpMAD_Dzp LogEE_Dzp SM1_Dzp VE1_Dzp VE2_Dzp VE3_Dzp VR1_Dzp VR2_Dzp VR3_Dzp SpAbs_Dzi SpMax_Dzi SpDiam_Dzi SpAD_Dzi SpMAD_Dzi LogEE_Dzi SM1_Dzi VE1_Dzi VE2_Dzi VE3_Dzi VR1_Dzi VR2_Dzi VR3_Dzi BertzCT nBonds nBondsO nBondsS nBondsD nBondsT nBondsA nBondsM nBondsKS nBondsKD PNSA1 PNSA2 PNSA3 PNSA4 PNSA5 PPSA1 PPSA2 PPSA3 PPSA4 PPSA5 DPSA1 DPSA2 DPSA3 DPSA4 DPSA5 FNSA1 FNSA2 FNSA3 FNSA4 FNSA5 FPSA1 FPSA2 FPSA3 FPSA4 FPSA5 WNSA1 WNSA2 WNSA3 WNSA4 WNSA5 WPSA1 WPSA2 WPSA3 WPSA4 WPSA5 RNCG RPCG RNCS RPCS TASA TPSA RASA RPSA C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 HybRatio FCSP3 Xch-3d Xch-4d Xch-5d Xch-6d Xch-7d Xch-3dv Xch-4dv Xch-5dv Xch-6dv Xch-7dv Xc-3d Xc-4d Xc-5d Xc-6d Xc-3dv Xc-4dv Xc-5dv Xc-6dv Xpc-4d Xpc-5d Xpc-6d Xpc-4dv Xpc-5dv Xpc-6dv Xp-0d Xp-1d Xp-2d Xp-3d Xp-4d Xp-5d Xp-6d Xp-7d AXp-0d AXp-1d AXp-2d AXp-3d AXp-4d AXp-5d AXp-6d AXp-7d Xp-0dv Xp-1dv Xp-2dv Xp-3dv Xp-4dv Xp-5dv Xp-6dv Xp-7dv AXp-0dv AXp-1dv AXp-2dv AXp-3dv AXp-4dv AXp-5dv AXp-6dv AXp-7dv SZ Sm Sv Sse Spe Sare Sp Si MZ Mm Mv Mse Mpe Mare Mp Mi SpAbs_Dt SpMax_Dt SpDiam_Dt SpAD_Dt SpMAD_Dt LogEE_Dt SM1_Dt VE1_Dt VE2_Dt VE3_Dt VR1_Dt VR2_Dt VR3_Dt DetourIndex SpAbs_D SpMax_D SpDiam_D SpAD_D SpMAD_D LogEE_D VE1_D VE2_D VE3_D VR1_D VR2_D VR3_D NsLi NssBe NssssBe NssBH NsssB NssssB NsCH3 NdCH2 NssCH2 NtCH NdsCH NaaCH NsssCH NddC NtsC NdssC NaasC NaaaC NssssC NsNH3 NsNH2 NssNH2 NdNH NssNH NaaNH NtN NsssNH NdsN NaaN NsssN NddsN NaasN NssssN NsOH NdO NssO NaaO NsF NsSiH3 NssSiH2 NsssSiH NssssSi NsPH2 NssPH NsssP NdsssP NsssssP NsSH NdS NssS NaaS NdssS NddssS NsCl NsGeH3 NssGeH2 NsssGeH NssssGe NsAsH2 NssAsH NsssAs NsssdAs NsssssAs NsSeH NdSe NssSe NaaSe NdssSe NddssSe NsBr NsSnH3 NssSnH2 NsssSnH NssssSn NsI NsPbH3 NssPbH2 NsssPbH NssssPb SsLi SssBe SssssBe SssBH SsssB SssssB SsCH3 SdCH2 SssCH2 StCH SdsCH SaaCH SsssCH SddC StsC SdssC SaasC SaaaC SssssC SsNH3 SsNH2 SssNH2 SdNH SssNH SaaNH StN SsssNH SdsN SaaN SsssN SddsN SaasN SssssN SsOH SdO SssO SaaO SsF SsSiH3 SssSiH2 SsssSiH SssssSi SsPH2 SssPH SsssP SdsssP SsssssP SsSH SdS SssS SaaS SdssS SddssS SsCl SsGeH3 SssGeH2 SsssGeH SssssGe SsAsH2 SssAsH SsssAs SsssdAs SsssssAs SsSeH SdSe SssSe SaaSe SdssSe SddssSe SsBr SsSnH3 SssSnH2 SsssSnH SssssSn SsI SsPbH3 SssPbH2 SsssPbH SssssPb MAXsLi MAXssBe MAXssssBe MAXssBH MAXsssB MAXssssB MAXsCH3 MAXdCH2 MAXssCH2 MAXtCH MAXdsCH MAXaaCH MAXsssCH MAXddC MAXtsC MAXdssC MAXaasC MAXaaaC MAXssssC MAXsNH3 MAXsNH2 MAXssNH2 MAXdNH MAXssNH MAXaaNH MAXtN MAXsssNH MAXdsN MAXaaN MAXsssN MAXddsN MAXaasN MAXssssN MAXsOH MAXdO MAXssO MAXaaO MAXsF MAXsSiH3 MAXssSiH2 MAXsssSiH MAXssssSi MAXsPH2 MAXssPH MAXsssP MAXdsssP MAXsssssP MAXsSH MAXdS MAXssS MAXaaS MAXdssS MAXddssS MAXsCl MAXsGeH3 MAXssGeH2 MAXsssGeH MAXssssGe MAXsAsH2 MAXssAsH MAXsssAs MAXsssdAs MAXsssssAs MAXsSeH MAXdSe MAXssSe MAXaaSe MAXdssSe MAXddssSe MAXsBr MAXsSnH3 MAXssSnH2 MAXsssSnH MAXssssSn MAXsI MAXsPbH3 MAXssPbH2 MAXsssPbH MAXssssPb MINsLi MINssBe MINssssBe MINssBH MINsssB MINssssB MINsCH3 MINdCH2 MINssCH2 MINtCH MINdsCH MINaaCH MINsssCH MINddC MINtsC MINdssC MINaasC MINaaaC MINssssC MINsNH3 MINsNH2 MINssNH2 MINdNH MINssNH MINaaNH MINtN MINsssNH MINdsN MINaaN MINsssN MINddsN MINaasN MINssssN MINsOH MINdO MINssO MINaaO MINsF MINsSiH3 MINssSiH2 MINsssSiH MINssssSi MINsPH2 MINssPH MINsssP MINdsssP MINsssssP MINsSH MINdS MINssS MINaaS MINdssS MINddssS MINsCl MINsGeH3 MINssGeH2 MINsssGeH MINssssGe MINsAsH2 MINssAsH MINsssAs MINsssdAs MINsssssAs MINsSeH MINdSe MINssSe MINaaSe MINdssSe MINddssSe MINsBr MINsSnH3 MINssSnH2 MINsssSnH MINssssSn MINsI MINsPbH3 MINssPbH2 MINsssPbH MINssssPb ECIndex ETA_alpha AETA_alpha ETA_shape_p ETA_shape_y ETA_shape_x ETA_beta AETA_beta ETA_beta_s AETA_beta_s ETA_beta_ns AETA_beta_ns ETA_beta_ns_d AETA_beta_ns_d ETA_eta AETA_eta ETA_eta_L AETA_eta_L ETA_eta_R AETA_eta_R ETA_eta_RL AETA_eta_RL ETA_eta_F AETA_eta_F ETA_eta_FL AETA_eta_FL ETA_eta_B AETA_eta_B ETA_eta_BR AETA_eta_BR ETA_dAlpha_A ETA_dAlpha_B ETA_epsilon_1 ETA_epsilon_2 ETA_epsilon_3 ETA_epsilon_4 ETA_epsilon_5 ETA_dEpsilon_A ETA_dEpsilon_B ETA_dEpsilon_C ETA_dEpsilon_D ETA_dBeta AETA_dBeta ETA_psi_1 ETA_dPsi_A ETA_dPsi_B fragCpx fMF GeomDiameter GeomRadius GeomShapeIndex GeomPetitjeanIndex GRAV GRAVH GRAVp GRAVHp nHBAcc nHBDon IC0 IC1 IC2 IC3 IC4 IC5 TIC0 TIC1 TIC2 TIC3 TIC4 TIC5 SIC0 SIC1 SIC2 SIC3 SIC4 SIC5 BIC0 BIC1 BIC2 BIC3 BIC4 BIC5 CIC0 CIC1 CIC2 CIC3 CIC4 CIC5 MIC0 MIC1 MIC2 MIC3 MIC4 MIC5 ZMIC0 ZMIC1 ZMIC2 ZMIC3 ZMIC4 ZMIC5 Kier1 Kier2 Kier3 Lipinski GhoseFilter FilterItLogS VMcGowan Mor01 Mor02 Mor03 Mor04 Mor05 Mor06 Mor07 Mor08 Mor09 Mor10 Mor11 Mor12 Mor13 Mor14 Mor15 Mor16 Mor17 Mor18 Mor19 Mor20 Mor21 Mor22 Mor23 Mor24 Mor25 Mor26 Mor27 Mor28 Mor29 Mor30 Mor31 Mor32 Mor01m Mor02m Mor03m Mor04m Mor05m Mor06m Mor07m Mor08m Mor09m Mor10m Mor11m Mor12m Mor13m Mor14m Mor15m Mor16m Mor17m Mor18m Mor19m Mor20m Mor21m Mor22m Mor23m Mor24m Mor25m Mor26m Mor27m Mor28m Mor29m Mor30m Mor31m Mor32m Mor01v Mor02v Mor03v Mor04v Mor05v Mor06v Mor07v Mor08v Mor09v Mor10v Mor11v Mor12v Mor13v Mor14v Mor15v Mor16v Mor17v Mor18v Mor19v Mor20v Mor21v Mor22v Mor23v Mor24v Mor25v Mor26v Mor27v Mor28v Mor29v Mor30v Mor31v Mor32v Mor01se Mor02se Mor03se Mor04se Mor05se Mor06se Mor07se Mor08se Mor09se Mor10se Mor11se Mor12se Mor13se Mor14se Mor15se Mor16se Mor17se Mor18se Mor19se Mor20se Mor21se Mor22se Mor23se Mor24se Mor25se Mor26se Mor27se Mor28se Mor29se Mor30se Mor31se Mor32se Mor01p Mor02p Mor03p Mor04p Mor05p Mor06p Mor07p Mor08p Mor09p Mor10p Mor11p Mor12p Mor13p Mor14p Mor15p Mor16p Mor17p Mor18p Mor19p Mor20p Mor21p Mor22p Mor23p Mor24p Mor25p Mor26p Mor27p Mor28p Mor29p Mor30p Mor31p Mor32p LabuteASA PEOE_VSA1 PEOE_VSA2 PEOE_VSA3 PEOE_VSA4 PEOE_VSA5 PEOE_VSA6 PEOE_VSA7 PEOE_VSA8 PEOE_VSA9 PEOE_VSA10 PEOE_VSA11 PEOE_VSA12 PEOE_VSA13 SMR_VSA1 SMR_VSA2 SMR_VSA3 SMR_VSA4 SMR_VSA5 SMR_VSA6 SMR_VSA7 SMR_VSA8 SMR_VSA9 SlogP_VSA1 SlogP_VSA2 SlogP_VSA3 SlogP_VSA4 SlogP_VSA5 SlogP_VSA6 SlogP_VSA7 SlogP_VSA8 SlogP_VSA9 SlogP_VSA10 SlogP_VSA11 EState_VSA1 EState_VSA2 EState_VSA3 EState_VSA4 EState_VSA5 EState_VSA6 EState_VSA7 EState_VSA8 EState_VSA9 EState_VSA10 VSA_EState1 VSA_EState2 VSA_EState3 VSA_EState4 VSA_EState5 VSA_EState6 VSA_EState7 VSA_EState8 VSA_EState9 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 MID AMID MID_h AMID_h MID_C AMID_C MID_N AMID_N MID_O AMID_O MID_X AMID_X MOMI-X MOMI-Y MOMI-Z MPC2 MPC3 MPC4 MPC5 MPC6 MPC7 MPC8 MPC9 MPC10 TMPC10 piPC1 piPC2 piPC3 piPC4 piPC5 piPC6 piPC7 piPC8 piPC9 piPC10 TpiPC10 apol bpol nRing n3Ring n4Ring n5Ring n6Ring n7Ring n8Ring n9Ring n10Ring n11Ring n12Ring nG12Ring nHRing n3HRing n4HRing n5HRing n6HRing n7HRing n8HRing n9HRing n10HRing n11HRing n12HRing nG12HRing naRing n3aRing n4aRing n5aRing n6aRing n7aRing n8aRing n9aRing n10aRing n11aRing n12aRing nG12aRing naHRing n3aHRing n4aHRing n5aHRing n6aHRing n7aHRing n8aHRing n9aHRing n10aHRing n11aHRing n12aHRing nG12aHRing nARing n3ARing n4ARing n5ARing n6ARing n7ARing n8ARing n9ARing n10ARing n11ARing n12ARing nG12ARing nAHRing n3AHRing n4AHRing n5AHRing n6AHRing n7AHRing n8AHRing n9AHRing n10AHRing n11AHRing n12AHRing nG12AHRing nFRing n4FRing n5FRing n6FRing n7FRing n8FRing n9FRing n10FRing n11FRing n12FRing nG12FRing nFHRing n4FHRing n5FHRing n6FHRing n7FHRing n8FHRing n9FHRing n10FHRing n11FHRing n12FHRing nG12FHRing nFaRing n4FaRing n5FaRing n6FaRing n7FaRing n8FaRing n9FaRing n10FaRing n11FaRing n12FaRing nG12FaRing nFaHRing n4FaHRing n5FaHRing n6FaHRing n7FaHRing n8FaHRing n9FaHRing n10FaHRing n11FaHRing n12FaHRing nG12FaHRing nFARing n4FARing n5FARing n6FARing n7FARing n8FARing n9FARing n10FARing n11FARing n12FARing nG12FARing nFAHRing n4FAHRing n5FAHRing n6FAHRing n7FAHRing n8FAHRing n9FAHRing n10FAHRing n11FAHRing n12FAHRing nG12FAHRing nRot RotRatio SLogP SMR TopoPSA(NO) TopoPSA GGI1 GGI2 GGI3 GGI4 GGI5 GGI6 GGI7 GGI8 GGI9 GGI10 JGI1 JGI2 JGI3 JGI4 JGI5 JGI6 JGI7 JGI8 JGI9 JGI10 JGT10 Diameter Radius TopoShapeIndex PetitjeanIndex Vabc VAdjMat MWC01 MWC02 MWC03 MWC04 MWC05 MWC06 MWC07 MWC08 MWC09 MWC10 TMWC10 SRW02 SRW03 SRW04 SRW05 SRW06 SRW07 SRW08 SRW09 SRW10 TSRW10 MW AMW WPath WPol Zagreb1 Zagreb2 mZagreb1 mZagreb2 -21.079953 15.903027 0 0 35.42651 2.543874 4.984913 35.42651 1.362558 4.226157 4.278375 0.164553 2.409085 265.005967 10.192537 6.535264 19 21 42 26 0 0 7 16 0 19 4 3 0 0 0 0 0 0 0 404.0 431.0 649.0 686.0 616.0 595.0 545.0 465.0 346.0 162.0 208.0 328.0 362.0 348.0 339.0 349.0 317.0 264.0 166.722222 155.555556 261.444444 309.944444 286.5 295.166667 282.472222 290.944444 298.0 1088.0 1292.0 1941.0 2077.0 1934.0 1957.0 1982.0 1857.0 1560.0 4309.963522 4980.921886 7367.617007 7760.928264 7196.341129 7330.123682 7334.194086 6701.122661 5447.059996 10166.590068 12982.074245 19197.61128 20579.776476 19474.454654 19502.27395 20660.084656 20266.961682 17579.932036 331.62692 365.98984 626.191116 769.102512 745.36622 709.477296 716.762488 750.607596 790.478312 273.4547 309.386 523.9143 634.9789 613.0247 587.2855 596.1536 619.5567 638.1732 270.6396 303.025 516.2748 627.405 605.5248 580.4628 587.617 610.067 629.337 66.872518 85.090033 127.27514 140.625714 133.894784 132.452767 141.344998 144.070106 132.181499 6769.089307 6750.373768 12083.972394 15434.633655 15287.654482 14201.196432 14037.483276 14880.912669 16436.805841 9.619048 9.369565 8.320513 7.072165 6.484211 6.685393 6.055556 4.84375 3.326923 3.857143 4.521739 4.205128 3.731959 3.663158 3.808989 3.877778 3.302083 2.538462 3.969577 3.381643 3.351852 3.195304 3.015789 3.316479 3.13858 3.030671 2.865385 25.904762 28.086957 24.884615 21.412371 20.357895 21.988764 22.022222 19.34375 15.0 102.618179 108.280911 94.456628 80.00957 75.750959 82.36094 81.491045 69.803361 52.375577 242.061668 282.219005 246.123222 212.162644 204.99426 219.126674 229.556496 211.114184 169.037808 7.895879 7.956301 8.028091 7.928892 7.84596 7.971655 7.964028 7.818829 7.600753 6.510826 6.725783 6.71685 6.546174 6.452892 6.598713 6.623929 6.453716 6.136281 6.4438 6.5875 6.618908 6.468093 6.373945 6.522054 6.529078 6.354865 6.051317 1.592203 1.849783 1.631733 1.44975 1.409419 1.488233 1.5705 1.50073 1.270976 161.168793 146.747256 154.922723 159.119935 160.922679 159.564005 155.972036 155.009507 158.04621 1.199157 -0.622126 -0.145909 0.276891 -0.269759 0.390987 -0.26313 -0.056742 0.144323 175.333333 51.444444 30.666667 47.444444 17.888889 -52.111111 -162.0 -141.666667 -21.111111 24.47619 9.38322 6.163265 6.471655 4.018141 -6.53288 -25.829932 -27.326531 -10.702948 38.679894 -4.525069 0.454271 1.534266 -3.853993 4.854245 -10.611678 -11.202192 7.729151 299.333333 19.444444 4.0 37.444444 47.555556 18.555556 -154.333333 -236.0 -96.777778 1420.532973 92.933014 23.67327 178.87357 231.619842 94.650472 -728.75223 -1132.601459 -485.207561 1969.824422 -18.182261 121.169444 178.714213 342.659971 380.991363 -599.898628 -1536.246569 -1308.299956 3.555409 -0.372811 -0.491716 0.301993 -0.672184 0.076275 -1.082196 -0.615667 1.023799 5.274298 -0.191119 -0.497855 0.573589 -0.442197 0.069534 -2.390721 -1.953576 0.958813 5.734114 -0.366335 -0.598727 0.624184 -0.74482 0.164939 -2.446731 -1.724176 1.275355 9.227249 -0.853967 0.515906 0.860797 0.672381 2.592077 -1.475404 -5.927959 -6.698955 68.082646 -19.107035 4.38036 -11.186629 -1.867988 20.745669 -1.832317 -8.038886 -24.619269 0.028551 -0.013524 -0.001871 0.002855 -0.00284 0.004393 -0.002924 -0.000591 0.001388 4.174603 1.118357 0.393162 0.489118 0.188304 -0.585518 -1.8 -1.475694 -0.202991 0.582766 0.203983 0.079016 0.066718 0.042296 -0.073403 -0.286999 -0.284651 -0.102913 0.92095 -0.098371 0.005824 0.015817 -0.040568 0.054542 -0.117908 -0.116689 0.074319 7.126984 0.422705 0.051282 0.386025 0.500585 0.208489 -1.714815 -2.458333 -0.930556 33.822214 2.020283 0.303503 1.844057 2.438104 1.063488 -8.097247 -11.797932 -4.665457 46.900581 -0.395267 1.553454 1.842415 3.606947 4.280802 -6.66554 -16.002568 -12.579807 0.084653 -0.008105 -0.006304 0.003113 -0.007076 0.000857 -0.012024 -0.006413 0.009844 0.125579 -0.004155 -0.006383 0.005913 -0.004655 0.000781 -0.026564 -0.02035 0.009219 0.136527 -0.007964 -0.007676 0.006435 -0.00784 0.001853 -0.027186 -0.01796 0.012263 0.219696 -0.018565 0.006614 0.008874 0.007078 0.029124 -0.016393 -0.06175 -0.064413 1.621015 -0.41537 0.056158 -0.115326 -0.019663 0.233097 -0.020359 -0.083738 -0.236724 -0.47369 -0.065518 0.099979 -0.099455 0.153867 -0.1024 -0.020702 0.048604 0.267896 0.09418 0.117165 0.045107 -0.140257 -0.431179 -0.353493 -0.048625 0.350025 0.135588 0.114485 0.072578 -0.125956 -0.492477 -0.488448 -0.176594 -0.106815 0.006324 0.017175 -0.044051 0.059224 -0.128028 -0.126706 0.080698 0.059311 0.007195 0.054164 0.070238 0.029254 -0.240609 -0.344933 -0.130568 0.059732 0.008973 0.054522 0.072086 0.031443 -0.239406 -0.348822 -0.137941 -0.008428 0.033122 0.039283 0.076906 0.091274 -0.142121 -0.341202 -0.268223 -0.095739 -0.07447 0.036778 -0.083584 0.010124 -0.142044 -0.075759 0.11629 -0.033085 -0.050827 0.047088 -0.037066 0.006221 -0.21153 -0.162048 0.073415 -0.058332 -0.056223 0.047133 -0.057426 0.013574 -0.199125 -0.131551 0.089822 -0.084501 0.030106 0.040393 0.032216 0.132567 -0.074618 -0.281068 -0.293191 -0.256241 0.034644 -0.071144 -0.01213 0.143797 -0.012559 -0.051658 -0.146034 1.427095 1.120071 0.960894 1.085435 0.947611 1.154765 0.866943 0.645166 0.493098 0.84992 0.882325 0.969822 1.17577 1.393948 1.217918 0.915125 0.60085 0.912713 0.949797 1.022691 1.261028 1.619261 1.378465 0.918082 0.905081 0.748933 0.902138 0.894631 0.84031 0.857146 0.896507 0.845806 0.674434 0.847289 0.8889 0.881661 0.904163 1.102617 1.213478 1.117499 0.676415 0.844111 0.887367 0.88043 0.900271 1.101071 1.219469 1.128435 0.872356 0.837759 0.887272 0.865109 0.817976 1.026048 1.273269 1.31538 0.929086 1.096625 0.977544 0.97281 1.02443 1.094786 0.913433 0.69261 0.802407 1.020482 0.955205 0.967287 1.011181 1.13977 1.000164 0.77182 0.852124 1.052288 0.96703 0.989462 1.020388 1.146954 0.974735 0.733922 1.053167 0.904753 0.904319 0.902766 0.801469 1.007161 1.245877 1.316476 1.35012 1.048387 1.101192 1.060542 0.910985 1.092806 1.085563 1.05241 0.474935 -0.504709 6.022758 1.894447 3.293373 0.993845 6.002809 1.375997 8.022923 5.691711 16.010715 11.704909 20.895935 14.702272 3.70519 2.431051 3.492494 2.235964 3.546509 2.187436 2.002262 0.749292 14.55792 10.954315 1.371334 172.14916 86.602823 117.345229 173.206581 6.661792 86.602823 1.321429 5.006277 0.192549 2.566204 166.014191 6.385161 6.067585 172.193065 86.623384 117.3708 173.247681 6.663372 86.623384 1.317797 5.006273 0.192549 2.566203 166.01473 6.385182 6.067588 221.886638 109.706178 148.513699 220.017368 8.462206 109.706178 -2.474282 5.001028 0.192347 2.565155 166.471802 6.402762 6.070337 172.387234 86.716884 117.501823 173.433761 6.670529 86.716884 1.306536 5.006313 0.19255 2.566211 166.011093 6.385042 6.067566 170.509193 85.815007 116.255917 171.638118 6.601466 85.815007 1.4209 5.00598 0.192538 2.566145 166.040393 6.386169 6.067743 167.999638 84.62235 114.69063 169.259081 6.509965 84.62235 1.599814 5.005802 0.192531 2.566109 166.049533 6.386521 6.067798 248.319185 121.499788 164.58407 244.389365 9.399591 121.499788 -5.31961 4.990342 0.191936 2.563016 167.384735 6.437874 6.075806 167.184114 84.119243 113.367369 168.26513 6.471736 84.119243 1.420401 5.002872 0.192418 2.565524 166.353111 6.398197 6.069624 1102.540861 46 30 25 0 0 21 21 37 9 0.199583 0.115163 0 0 4 9 2 4 0 0 0 0.210526 0.210526 0.0 0.0 0.078567 0.536312 0.815901 0.0 0.0 0.025516 0.157749 0.161134 1.499673 0.0 0.386083 0.0 0.594417 0.0 0.092597 0.0 3.892235 6.841797 11.350267 1.286047 1.818018 2.376498 17.509861 12.792826 11.597089 10.241398 9.145047 7.995322 5.692432 4.697039 0.673456 0.426428 0.2697 0.167892 0.105115 0.066628 0.040372 0.025667 13.922444 8.46821 6.156477 4.48766 3.2278 2.253551 1.24555 0.837363 0.535479 0.282274 0.143174 0.073568 0.037101 0.01878 0.008834 0.004576 30.333333 29.00358 28.510874 42.747269 41.619608 42.192 29.463885 47.113428 0.722222 0.690561 0.67883 1.017792 0.990943 1.004571 0.701521 1.121748 661.475141 330.73757 447.87819 661.475141 25.441352 330.73757 0.0 5.075474 0.195211 2.579931 157.389183 6.05343 6.014233 4258 242.740771 121.370386 164.21586 242.740771 9.336184 121.370386 5.018297 0.193011 2.568602 164.774082 6.337465 6.060087 0 0 0 0 0 0 0 0 4 0 0 7 0 0 0 0 4 4 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0 0 2.752976 0 0.0 12.44451 0.0 0 0 0.0 2.202385 2.743165 0.0 0 0.0 0 0 0.0 0.0 0 0 0 13.777682 2.141062 0 0.0 0 9.826418 0.0 5.46172 5.983416 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0 0 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.732209 1.940979 0.749676 0.847975 4.757807 2.141062 9.826418 5.46172 5.983416 0.644279 1.627068 0.178554 0.541082 4.303546 2.141062 9.826418 5.46172 5.983416 471 12.1 0.465385 0.027548 0.363636 0.0 37.0 1.423077 18.5 0.711538 18.5 0.711538 0.5 0.019231 18.46904 0.710348 5.429071 0.20881 45.062882 1.733188 12.792826 0.492032 26.593842 1.02284 7.363755 0.283221 0.121387 0.004669 0.551387 0.021207 0.0 0.034615 0.640476 0.85 0.448571 0.564815 0.82963 0.191905 0.075661 -0.116243 0.02037 0.0 0.0 0.547511 0.166489 0.0 250.07 0.595238 7 1 1.643139 3.680028 4.546847 4.916127 4.916127 4.916127 69.011821 154.561185 190.967557 206.477332 206.477332 206.477332 0.304718 0.682458 0.843208 0.911691 0.911691 0.911691 0.284213 0.636533 0.786467 0.850341 0.850341 0.850341 3.749179 1.712289 0.845471 0.47619 0.47619 0.47619 15.629089 35.369052 42.825539 43.197773 43.197773 43.197773 83.077403 44.809754 28.498664 26.862691 26.862691 26.862691 18.055556 7.787994 3.560333 1 1 -4.875448 243.1 148.42665 19.160451 0.0 14.951936 0.0 0.0 12.132734 24.265468 24.849808 18.599988 11.266213 17.225287 5.713497 0.0 14.260541 0.0 14.951936 0.0 0.0 31.203186 42.595046 0.0 17.137368 4.89991 46.36174 4.736863 0.0 0.0 47.012197 0.0 33.587298 0.0 5.817863 5.749512 0.0 5.749512 30.334685 35.373752 0.0 24.395945 18.199101 9.883888 19.121971 5.106527 11.445136 15.918744 10.674392 2.644867 1.452709 10.747393 1.697118 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0.998508 0.655419 1.138207 705.263089 352.631544 508.054056 705.263089 22.039472 352.631544 0.0 5.563668 0.173865 2.879408 211.417299 6.606791 6.516985 5430 426.570403 213.285201 325.04481 426.570403 13.330325 213.285201 5.570536 0.174079 2.880642 211.517795 6.609931 6.51746 0 0 0 0 0 0 2 0 6 0 1 3 1 0 0 3 7 0 0 0 0 0 0 2 1 0 0 0 0 1 0 0 0 1 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.560243 0 3.421344 0 1.631938 4.131955 -0.688171 0 0 -0.295855 2.993719 0.0 0.0 0 0.0 0 0 5.510522 3.144451 0 0 0 0.0 2.101912 0 0.0 0 10.285716 25.205719 5.300636 0.0 13.695871 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0 0 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.786023 0.763558 1.631938 1.52512 -0.688171 0.330316 0.673909 2.792406 3.144451 2.101912 10.285716 12.815534 5.300636 13.695871 1.77422 0.130686 1.631938 1.293669 -0.688171 -0.324547 -0.429406 2.718116 3.144451 2.101912 10.285716 12.390185 5.300636 13.695871 916 14.719048 0.45997 0.15529 0.400841 0.0 35.75 1.117188 21.25 0.664062 14.5 0.453125 0.5 0.015625 31.427178 0.982099 7.932225 0.247882 61.932113 1.935379 15.329408 0.479044 30.504935 0.953279 7.397183 0.231162 0.584806 0.018275 0.928806 0.029025 0.0 0.04003 0.614931 0.880655 0.442222 0.561704 0.816138 0.172709 0.053228 -0.119481 0.064517 -6.75 -0.210938 0.522305 0.191695 0.0 233.09 0.440678 5 4 1.672069 3.743314 4.806206 5.314681 5.314681 5.314681 98.652052 220.855542 283.566165 313.566165 313.566165 313.566165 0.284238 0.636332 0.817015 0.903451 0.903451 0.903451 0.2728 0.610726 0.784138 0.867097 0.867097 0.867097 4.210574 2.139329 1.076437 0.567962 0.567962 0.567962 16.676475 35.651126 41.779742 42.800453 42.800453 42.800453 103.739581 47.570465 31.146467 27.194887 27.194887 27.194887 25.103673 11.16 5.991736 1 1 -5.598418 322.25 184.996557 25.460946 14.488984 4.390415 0.0 0.0 0.0 43.686047 48.817719 30.454286 5.817221 0.0 0.0 11.814359 23.82288 0.0 15.200677 0.0 19.951441 44.709578 52.094533 0.0 0.0 10.633577 72.301531 9.5314 19.664695 32.872748 18.199101 0.0 11.649125 0.0 10.077801 0.0 11.921187 18.359116 59.097222 13.089513 18.199101 19.923495 0.0 20.517465 4.736863 19.086017 18.996507 30.452082 15.796238 3.753441 -1.055577 4.131955 0.943767 6.981587 0.0 0.25 2.756621 5.963852 7.704453 19.454984 15.78562 0.39443 0.32183 0.552605 0.412741 65.133067 2.035408 17.364803 0.54265 47.768264 1.492758 8.265741 0.258304 7.326527 0.228954 1.772535 0.055392 50 66 88 103 105 123 138 139 149 1028 3.795489 4.366278 4.91724 5.478292 5.913672 6.203168 6.615103 7.017842 7.292082 7.612862 8.816117 64.578411 35.091589 4 0 0 2 2 0 0 0 0 0 0 0 3 0 0 2 1 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 6 0.171429 1.68624 118.7664 106.69 106.69 7.0 3.777778 3.430556 1.814444 1.021667 0.880136 0.638109 0.429863 0.274074 0.180496 0.2 0.075556 0.068611 0.039444 0.02322 0.020956 0.015564 0.011941 0.008841 0.006685 0.470817 17 9 0.888889 0.470588 399.262121 6.129283 35.0 5.141664 5.998937 6.890609 7.766841 8.663369 9.549594 10.449323 11.342196 12.244615 145.047148 4.26268 0.0 5.602119 3.044522 7.118826 5.533389 8.717846 7.703008 10.363472 84.345863 442.201634 7.494943 3292 50 170.0 201.0 10.833333 6.944444 +ABC ABCGG nAcid nBase SpAbs_A SpMax_A SpDiam_A SpAD_A SpMAD_A LogEE_A VE1_A VE2_A VE3_A VR1_A VR2_A VR3_A nAromAtom nAromBond nAtom nHeavyAtom nSpiro nBridgehead nHetero nH nB nC nN nO nS nP nF nCl nBr nI nX ATS0dv ATS1dv ATS2dv ATS3dv ATS4dv ATS5dv ATS6dv ATS7dv ATS8dv ATS0d ATS1d ATS2d ATS3d ATS4d ATS5d ATS6d ATS7d ATS8d ATS0s ATS1s ATS2s ATS3s ATS4s ATS5s ATS6s ATS7s ATS8s ATS0Z ATS1Z ATS2Z ATS3Z ATS4Z ATS5Z ATS6Z ATS7Z ATS8Z ATS0m ATS1m ATS2m ATS3m ATS4m ATS5m ATS6m ATS7m ATS8m ATS0v ATS1v ATS2v ATS3v ATS4v ATS5v ATS6v ATS7v ATS8v ATS0se ATS1se ATS2se ATS3se ATS4se ATS5se ATS6se ATS7se ATS8se ATS0pe ATS1pe ATS2pe ATS3pe ATS4pe ATS5pe ATS6pe ATS7pe ATS8pe ATS0are ATS1are ATS2are ATS3are ATS4are ATS5are ATS6are ATS7are ATS8are ATS0p ATS1p ATS2p ATS3p ATS4p ATS5p ATS6p ATS7p ATS8p ATS0i ATS1i ATS2i ATS3i ATS4i ATS5i ATS6i ATS7i ATS8i AATS0dv AATS1dv AATS2dv AATS3dv AATS4dv AATS5dv AATS6dv AATS7dv AATS8dv AATS0d AATS1d AATS2d AATS3d AATS4d AATS5d AATS6d AATS7d AATS8d AATS0s AATS1s AATS2s AATS3s AATS4s AATS5s AATS6s AATS7s AATS8s AATS0Z AATS1Z AATS2Z AATS3Z AATS4Z AATS5Z AATS6Z AATS7Z AATS8Z AATS0m AATS1m AATS2m AATS3m AATS4m AATS5m AATS6m AATS7m AATS8m AATS0v AATS1v AATS2v AATS3v AATS4v AATS5v AATS6v AATS7v AATS8v AATS0se AATS1se AATS2se AATS3se AATS4se AATS5se AATS6se AATS7se AATS8se AATS0pe AATS1pe AATS2pe AATS3pe AATS4pe AATS5pe AATS6pe AATS7pe AATS8pe AATS0are AATS1are AATS2are AATS3are AATS4are AATS5are AATS6are AATS7are AATS8are AATS0p AATS1p AATS2p AATS3p AATS4p AATS5p AATS6p AATS7p AATS8p AATS0i AATS1i AATS2i AATS3i AATS4i AATS5i AATS6i AATS7i AATS8i ATSC0c ATSC1c ATSC2c ATSC3c ATSC4c ATSC5c ATSC6c ATSC7c ATSC8c ATSC0dv ATSC1dv ATSC2dv ATSC3dv ATSC4dv ATSC5dv ATSC6dv ATSC7dv ATSC8dv ATSC0d ATSC1d ATSC2d ATSC3d ATSC4d ATSC5d ATSC6d ATSC7d ATSC8d ATSC0s ATSC1s ATSC2s ATSC3s ATSC4s ATSC5s ATSC6s ATSC7s ATSC8s ATSC0Z ATSC1Z ATSC2Z ATSC3Z ATSC4Z ATSC5Z ATSC6Z ATSC7Z ATSC8Z ATSC0m ATSC1m ATSC2m ATSC3m ATSC4m ATSC5m ATSC6m ATSC7m ATSC8m ATSC0v ATSC1v ATSC2v ATSC3v ATSC4v ATSC5v ATSC6v ATSC7v ATSC8v ATSC0se ATSC1se ATSC2se ATSC3se ATSC4se ATSC5se ATSC6se ATSC7se ATSC8se ATSC0pe ATSC1pe ATSC2pe ATSC3pe ATSC4pe ATSC5pe ATSC6pe ATSC7pe ATSC8pe ATSC0are ATSC1are ATSC2are ATSC3are ATSC4are ATSC5are ATSC6are ATSC7are ATSC8are ATSC0p ATSC1p ATSC2p ATSC3p ATSC4p ATSC5p ATSC6p ATSC7p ATSC8p ATSC0i ATSC1i ATSC2i ATSC3i ATSC4i ATSC5i ATSC6i ATSC7i ATSC8i AATSC0c AATSC1c AATSC2c AATSC3c AATSC4c AATSC5c AATSC6c AATSC7c AATSC8c AATSC0dv AATSC1dv AATSC2dv AATSC3dv AATSC4dv AATSC5dv AATSC6dv AATSC7dv AATSC8dv AATSC0d AATSC1d AATSC2d AATSC3d AATSC4d AATSC5d AATSC6d AATSC7d AATSC8d AATSC0s AATSC1s AATSC2s AATSC3s AATSC4s AATSC5s AATSC6s AATSC7s AATSC8s AATSC0Z AATSC1Z AATSC2Z AATSC3Z AATSC4Z AATSC5Z AATSC6Z AATSC7Z AATSC8Z AATSC0m AATSC1m AATSC2m AATSC3m AATSC4m AATSC5m AATSC6m AATSC7m AATSC8m AATSC0v AATSC1v AATSC2v AATSC3v AATSC4v AATSC5v AATSC6v AATSC7v AATSC8v AATSC0se AATSC1se AATSC2se AATSC3se AATSC4se AATSC5se AATSC6se AATSC7se AATSC8se AATSC0pe AATSC1pe AATSC2pe AATSC3pe AATSC4pe AATSC5pe AATSC6pe AATSC7pe AATSC8pe AATSC0are AATSC1are AATSC2are AATSC3are AATSC4are AATSC5are AATSC6are AATSC7are AATSC8are AATSC0p AATSC1p AATSC2p AATSC3p AATSC4p AATSC5p AATSC6p AATSC7p AATSC8p AATSC0i AATSC1i AATSC2i AATSC3i AATSC4i AATSC5i AATSC6i AATSC7i AATSC8i MATS1c MATS2c MATS3c MATS4c MATS5c MATS6c MATS7c MATS8c MATS1dv MATS2dv MATS3dv MATS4dv MATS5dv MATS6dv MATS7dv MATS8dv MATS1d MATS2d MATS3d MATS4d MATS5d MATS6d MATS7d MATS8d MATS1s MATS2s MATS3s MATS4s MATS5s MATS6s MATS7s MATS8s MATS1Z MATS2Z MATS3Z MATS4Z MATS5Z MATS6Z MATS7Z MATS8Z MATS1m MATS2m MATS3m MATS4m MATS5m MATS6m MATS7m MATS8m MATS1v MATS2v MATS3v MATS4v MATS5v MATS6v MATS7v MATS8v MATS1se MATS2se MATS3se MATS4se MATS5se MATS6se MATS7se MATS8se MATS1pe MATS2pe MATS3pe MATS4pe MATS5pe MATS6pe MATS7pe MATS8pe MATS1are MATS2are MATS3are MATS4are MATS5are MATS6are MATS7are MATS8are MATS1p MATS2p MATS3p MATS4p MATS5p MATS6p MATS7p MATS8p MATS1i MATS2i MATS3i MATS4i MATS5i MATS6i MATS7i MATS8i GATS1c GATS2c GATS3c GATS4c GATS5c GATS6c GATS7c GATS8c GATS1dv GATS2dv GATS3dv GATS4dv GATS5dv GATS6dv GATS7dv GATS8dv GATS1d GATS2d GATS3d GATS4d GATS5d GATS6d GATS7d GATS8d GATS1s GATS2s GATS3s GATS4s GATS5s GATS6s GATS7s GATS8s GATS1Z GATS2Z GATS3Z GATS4Z GATS5Z GATS6Z GATS7Z GATS8Z GATS1m GATS2m GATS3m GATS4m GATS5m GATS6m GATS7m GATS8m GATS1v GATS2v GATS3v GATS4v GATS5v GATS6v GATS7v GATS8v GATS1se GATS2se GATS3se GATS4se GATS5se GATS6se GATS7se GATS8se GATS1pe GATS2pe GATS3pe GATS4pe GATS5pe GATS6pe GATS7pe GATS8pe GATS1are GATS2are GATS3are GATS4are GATS5are GATS6are GATS7are GATS8are GATS1p GATS2p GATS3p GATS4p GATS5p GATS6p GATS7p GATS8p GATS1i GATS2i GATS3i GATS4i GATS5i GATS6i GATS7i GATS8i BCUTc-1h BCUTc-1l BCUTdv-1h BCUTdv-1l BCUTd-1h BCUTd-1l BCUTs-1h BCUTs-1l BCUTZ-1h BCUTZ-1l BCUTm-1h BCUTm-1l BCUTv-1h BCUTv-1l BCUTse-1h BCUTse-1l BCUTpe-1h BCUTpe-1l BCUTare-1h BCUTare-1l BCUTp-1h BCUTp-1l BCUTi-1h BCUTi-1l BalabanJ SpAbs_DzZ SpMax_DzZ SpDiam_DzZ SpAD_DzZ SpMAD_DzZ LogEE_DzZ SM1_DzZ VE1_DzZ VE2_DzZ VE3_DzZ VR1_DzZ VR2_DzZ VR3_DzZ SpAbs_Dzm SpMax_Dzm SpDiam_Dzm SpAD_Dzm SpMAD_Dzm LogEE_Dzm SM1_Dzm VE1_Dzm VE2_Dzm VE3_Dzm VR1_Dzm VR2_Dzm VR3_Dzm SpAbs_Dzv SpMax_Dzv SpDiam_Dzv SpAD_Dzv SpMAD_Dzv LogEE_Dzv SM1_Dzv VE1_Dzv VE2_Dzv VE3_Dzv VR1_Dzv VR2_Dzv VR3_Dzv SpAbs_Dzse SpMax_Dzse SpDiam_Dzse SpAD_Dzse SpMAD_Dzse LogEE_Dzse SM1_Dzse VE1_Dzse VE2_Dzse VE3_Dzse VR1_Dzse VR2_Dzse VR3_Dzse SpAbs_Dzpe SpMax_Dzpe SpDiam_Dzpe SpAD_Dzpe SpMAD_Dzpe LogEE_Dzpe SM1_Dzpe VE1_Dzpe VE2_Dzpe VE3_Dzpe VR1_Dzpe VR2_Dzpe VR3_Dzpe SpAbs_Dzare SpMax_Dzare SpDiam_Dzare SpAD_Dzare SpMAD_Dzare LogEE_Dzare SM1_Dzare VE1_Dzare VE2_Dzare VE3_Dzare VR1_Dzare VR2_Dzare VR3_Dzare SpAbs_Dzp SpMax_Dzp SpDiam_Dzp SpAD_Dzp SpMAD_Dzp LogEE_Dzp SM1_Dzp VE1_Dzp VE2_Dzp VE3_Dzp VR1_Dzp VR2_Dzp VR3_Dzp SpAbs_Dzi SpMax_Dzi SpDiam_Dzi SpAD_Dzi SpMAD_Dzi LogEE_Dzi SM1_Dzi VE1_Dzi VE2_Dzi VE3_Dzi VR1_Dzi VR2_Dzi VR3_Dzi BertzCT nBonds nBondsO nBondsS nBondsD nBondsT nBondsA nBondsM nBondsKS nBondsKD PNSA1 PNSA2 PNSA3 PNSA4 PNSA5 PPSA1 PPSA2 PPSA3 PPSA4 PPSA5 DPSA1 DPSA2 DPSA3 DPSA4 DPSA5 FNSA1 FNSA2 FNSA3 FNSA4 FNSA5 FPSA1 FPSA2 FPSA3 FPSA4 FPSA5 WNSA1 WNSA2 WNSA3 WNSA4 WNSA5 WPSA1 WPSA2 WPSA3 WPSA4 WPSA5 RNCG RPCG RNCS RPCS TASA TPSA RASA RPSA C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 HybRatio FCSP3 Xch-3d Xch-4d Xch-5d Xch-6d Xch-7d Xch-3dv Xch-4dv Xch-5dv Xch-6dv Xch-7dv Xc-3d Xc-4d Xc-5d Xc-6d Xc-3dv Xc-4dv Xc-5dv Xc-6dv Xpc-4d Xpc-5d Xpc-6d Xpc-4dv Xpc-5dv Xpc-6dv Xp-0d Xp-1d Xp-2d Xp-3d Xp-4d Xp-5d Xp-6d Xp-7d AXp-0d AXp-1d AXp-2d AXp-3d AXp-4d AXp-5d AXp-6d AXp-7d Xp-0dv Xp-1dv Xp-2dv Xp-3dv Xp-4dv Xp-5dv Xp-6dv Xp-7dv AXp-0dv AXp-1dv AXp-2dv AXp-3dv AXp-4dv AXp-5dv AXp-6dv AXp-7dv SZ Sm Sv Sse Spe Sare Sp Si MZ Mm Mv Mse Mpe Mare Mp Mi SpAbs_Dt SpMax_Dt SpDiam_Dt SpAD_Dt SpMAD_Dt LogEE_Dt SM1_Dt VE1_Dt VE2_Dt VE3_Dt VR1_Dt VR2_Dt VR3_Dt DetourIndex SpAbs_D SpMax_D SpDiam_D SpAD_D SpMAD_D LogEE_D VE1_D VE2_D VE3_D VR1_D VR2_D VR3_D NsLi NssBe NssssBe NssBH NsssB NssssB NsCH3 NdCH2 NssCH2 NtCH NdsCH NaaCH NsssCH NddC NtsC NdssC NaasC NaaaC NssssC NsNH3 NsNH2 NssNH2 NdNH NssNH NaaNH NtN NsssNH NdsN NaaN NsssN NddsN NaasN NssssN NsOH NdO NssO NaaO NsF NsSiH3 NssSiH2 NsssSiH NssssSi NsPH2 NssPH NsssP NdsssP NsssssP NsSH NdS NssS NaaS NdssS NddssS NsCl NsGeH3 NssGeH2 NsssGeH NssssGe NsAsH2 NssAsH NsssAs NsssdAs NsssssAs NsSeH NdSe NssSe NaaSe NdssSe NddssSe NsBr NsSnH3 NssSnH2 NsssSnH NssssSn NsI NsPbH3 NssPbH2 NsssPbH NssssPb SsLi SssBe SssssBe SssBH SsssB SssssB SsCH3 SdCH2 SssCH2 StCH SdsCH SaaCH SsssCH SddC StsC SdssC SaasC SaaaC SssssC SsNH3 SsNH2 SssNH2 SdNH SssNH SaaNH StN SsssNH SdsN SaaN SsssN SddsN SaasN SssssN SsOH SdO SssO SaaO SsF SsSiH3 SssSiH2 SsssSiH SssssSi SsPH2 SssPH SsssP SdsssP SsssssP SsSH SdS SssS SaaS SdssS SddssS SsCl SsGeH3 SssGeH2 SsssGeH SssssGe SsAsH2 SssAsH SsssAs SsssdAs SsssssAs SsSeH SdSe SssSe SaaSe SdssSe SddssSe SsBr SsSnH3 SssSnH2 SsssSnH SssssSn SsI SsPbH3 SssPbH2 SsssPbH SssssPb MAXsLi MAXssBe MAXssssBe MAXssBH MAXsssB MAXssssB MAXsCH3 MAXdCH2 MAXssCH2 MAXtCH MAXdsCH MAXaaCH MAXsssCH MAXddC MAXtsC MAXdssC MAXaasC MAXaaaC MAXssssC MAXsNH3 MAXsNH2 MAXssNH2 MAXdNH MAXssNH MAXaaNH MAXtN MAXsssNH MAXdsN MAXaaN MAXsssN MAXddsN MAXaasN MAXssssN MAXsOH MAXdO MAXssO MAXaaO MAXsF MAXsSiH3 MAXssSiH2 MAXsssSiH MAXssssSi MAXsPH2 MAXssPH MAXsssP MAXdsssP MAXsssssP MAXsSH MAXdS MAXssS MAXaaS MAXdssS MAXddssS MAXsCl MAXsGeH3 MAXssGeH2 MAXsssGeH MAXssssGe MAXsAsH2 MAXssAsH MAXsssAs MAXsssdAs MAXsssssAs MAXsSeH MAXdSe MAXssSe MAXaaSe MAXdssSe MAXddssSe MAXsBr MAXsSnH3 MAXssSnH2 MAXsssSnH MAXssssSn MAXsI MAXsPbH3 MAXssPbH2 MAXsssPbH MAXssssPb MINsLi MINssBe MINssssBe MINssBH MINsssB MINssssB MINsCH3 MINdCH2 MINssCH2 MINtCH MINdsCH MINaaCH MINsssCH MINddC MINtsC MINdssC MINaasC MINaaaC MINssssC MINsNH3 MINsNH2 MINssNH2 MINdNH MINssNH MINaaNH MINtN MINsssNH MINdsN MINaaN MINsssN MINddsN MINaasN MINssssN MINsOH MINdO MINssO MINaaO MINsF MINsSiH3 MINssSiH2 MINsssSiH MINssssSi MINsPH2 MINssPH MINsssP MINdsssP MINsssssP MINsSH MINdS MINssS MINaaS MINdssS MINddssS MINsCl MINsGeH3 MINssGeH2 MINsssGeH MINssssGe MINsAsH2 MINssAsH MINsssAs MINsssdAs MINsssssAs MINsSeH MINdSe MINssSe MINaaSe MINdssSe MINddssSe MINsBr MINsSnH3 MINssSnH2 MINsssSnH MINssssSn MINsI MINsPbH3 MINssPbH2 MINsssPbH MINssssPb ECIndex ETA_alpha AETA_alpha ETA_shape_p ETA_shape_y ETA_shape_x ETA_beta AETA_beta ETA_beta_s AETA_beta_s ETA_beta_ns AETA_beta_ns ETA_beta_ns_d AETA_beta_ns_d ETA_eta AETA_eta ETA_eta_L AETA_eta_L ETA_eta_R AETA_eta_R ETA_eta_RL AETA_eta_RL ETA_eta_F AETA_eta_F ETA_eta_FL AETA_eta_FL ETA_eta_B AETA_eta_B ETA_eta_BR AETA_eta_BR ETA_dAlpha_A ETA_dAlpha_B ETA_epsilon_1 ETA_epsilon_2 ETA_epsilon_3 ETA_epsilon_4 ETA_epsilon_5 ETA_dEpsilon_A ETA_dEpsilon_B ETA_dEpsilon_C ETA_dEpsilon_D ETA_dBeta AETA_dBeta ETA_psi_1 ETA_dPsi_A ETA_dPsi_B fragCpx fMF GeomDiameter GeomRadius GeomShapeIndex GeomPetitjeanIndex GRAV GRAVH GRAVp GRAVHp nHBAcc nHBDon IC0 IC1 IC2 IC3 IC4 IC5 TIC0 TIC1 TIC2 TIC3 TIC4 TIC5 SIC0 SIC1 SIC2 SIC3 SIC4 SIC5 BIC0 BIC1 BIC2 BIC3 BIC4 BIC5 CIC0 CIC1 CIC2 CIC3 CIC4 CIC5 MIC0 MIC1 MIC2 MIC3 MIC4 MIC5 ZMIC0 ZMIC1 ZMIC2 ZMIC3 ZMIC4 ZMIC5 Kier1 Kier2 Kier3 Lipinski GhoseFilter FilterItLogS VMcGowan Mor01 Mor02 Mor03 Mor04 Mor05 Mor06 Mor07 Mor08 Mor09 Mor10 Mor11 Mor12 Mor13 Mor14 Mor15 Mor16 Mor17 Mor18 Mor19 Mor20 Mor21 Mor22 Mor23 Mor24 Mor25 Mor26 Mor27 Mor28 Mor29 Mor30 Mor31 Mor32 Mor01m Mor02m Mor03m Mor04m Mor05m Mor06m Mor07m Mor08m Mor09m Mor10m Mor11m Mor12m Mor13m Mor14m Mor15m Mor16m Mor17m Mor18m Mor19m Mor20m Mor21m Mor22m Mor23m Mor24m Mor25m Mor26m Mor27m Mor28m Mor29m Mor30m Mor31m Mor32m Mor01v Mor02v Mor03v Mor04v Mor05v Mor06v Mor07v Mor08v Mor09v Mor10v Mor11v Mor12v Mor13v Mor14v Mor15v Mor16v Mor17v Mor18v Mor19v Mor20v Mor21v Mor22v Mor23v Mor24v Mor25v Mor26v Mor27v Mor28v Mor29v Mor30v Mor31v Mor32v Mor01se Mor02se Mor03se Mor04se Mor05se Mor06se Mor07se Mor08se Mor09se Mor10se Mor11se Mor12se Mor13se Mor14se Mor15se Mor16se Mor17se Mor18se Mor19se Mor20se Mor21se Mor22se Mor23se Mor24se Mor25se Mor26se Mor27se Mor28se Mor29se Mor30se Mor31se Mor32se Mor01p Mor02p Mor03p Mor04p Mor05p Mor06p Mor07p Mor08p Mor09p Mor10p Mor11p Mor12p Mor13p Mor14p Mor15p Mor16p Mor17p Mor18p Mor19p Mor20p Mor21p Mor22p Mor23p Mor24p Mor25p Mor26p Mor27p Mor28p Mor29p Mor30p Mor31p Mor32p LabuteASA PEOE_VSA1 PEOE_VSA2 PEOE_VSA3 PEOE_VSA4 PEOE_VSA5 PEOE_VSA6 PEOE_VSA7 PEOE_VSA8 PEOE_VSA9 PEOE_VSA10 PEOE_VSA11 PEOE_VSA12 PEOE_VSA13 SMR_VSA1 SMR_VSA2 SMR_VSA3 SMR_VSA4 SMR_VSA5 SMR_VSA6 SMR_VSA7 SMR_VSA8 SMR_VSA9 SlogP_VSA1 SlogP_VSA2 SlogP_VSA3 SlogP_VSA4 SlogP_VSA5 SlogP_VSA6 SlogP_VSA7 SlogP_VSA8 SlogP_VSA9 SlogP_VSA10 SlogP_VSA11 EState_VSA1 EState_VSA2 EState_VSA3 EState_VSA4 EState_VSA5 EState_VSA6 EState_VSA7 EState_VSA8 EState_VSA9 EState_VSA10 VSA_EState1 VSA_EState2 VSA_EState3 VSA_EState4 VSA_EState5 VSA_EState6 VSA_EState7 VSA_EState8 VSA_EState9 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 MID AMID MID_h AMID_h MID_C AMID_C MID_N AMID_N MID_O AMID_O MID_X AMID_X MOMI-X MOMI-Y MOMI-Z PBF MPC2 MPC3 MPC4 MPC5 MPC6 MPC7 MPC8 MPC9 MPC10 TMPC10 piPC1 piPC2 piPC3 piPC4 piPC5 piPC6 piPC7 piPC8 piPC9 piPC10 TpiPC10 apol bpol nRing n3Ring n4Ring n5Ring n6Ring n7Ring n8Ring n9Ring n10Ring n11Ring n12Ring nG12Ring nHRing n3HRing n4HRing n5HRing n6HRing n7HRing n8HRing n9HRing n10HRing n11HRing n12HRing nG12HRing naRing n3aRing n4aRing n5aRing n6aRing n7aRing n8aRing n9aRing n10aRing n11aRing n12aRing nG12aRing naHRing n3aHRing n4aHRing n5aHRing n6aHRing n7aHRing n8aHRing n9aHRing n10aHRing n11aHRing n12aHRing nG12aHRing nARing n3ARing n4ARing n5ARing n6ARing n7ARing n8ARing n9ARing n10ARing n11ARing n12ARing nG12ARing nAHRing n3AHRing n4AHRing n5AHRing n6AHRing n7AHRing n8AHRing n9AHRing n10AHRing n11AHRing n12AHRing nG12AHRing nFRing n4FRing n5FRing n6FRing n7FRing n8FRing n9FRing n10FRing n11FRing n12FRing nG12FRing nFHRing n4FHRing n5FHRing n6FHRing n7FHRing n8FHRing n9FHRing n10FHRing n11FHRing n12FHRing nG12FHRing nFaRing n4FaRing n5FaRing n6FaRing n7FaRing n8FaRing n9FaRing n10FaRing n11FaRing n12FaRing nG12FaRing nFaHRing n4FaHRing n5FaHRing n6FaHRing n7FaHRing n8FaHRing n9FaHRing n10FaHRing n11FaHRing n12FaHRing nG12FaHRing nFARing n4FARing n5FARing n6FARing n7FARing n8FARing n9FARing n10FARing n11FARing n12FARing nG12FARing nFAHRing n4FAHRing n5FAHRing n6FAHRing n7FAHRing n8FAHRing n9FAHRing n10FAHRing n11FAHRing n12FAHRing nG12FAHRing nRot RotRatio SLogP SMR TopoPSA(NO) TopoPSA GGI1 GGI2 GGI3 GGI4 GGI5 GGI6 GGI7 GGI8 GGI9 GGI10 JGI1 JGI2 JGI3 JGI4 JGI5 JGI6 JGI7 JGI8 JGI9 JGI10 JGT10 Diameter Radius TopoShapeIndex PetitjeanIndex Vabc VAdjMat MWC01 MWC02 MWC03 MWC04 MWC05 MWC06 MWC07 MWC08 MWC09 MWC10 TMWC10 SRW02 SRW03 SRW04 SRW05 SRW06 SRW07 SRW08 SRW09 SRW10 TSRW10 MW AMW WPath WPol Zagreb1 Zagreb2 mZagreb1 mZagreb2 +21.079953 15.903027 0 0 35.42651 2.543874 4.984913 35.42651 1.362558 4.226157 4.278375 0.164553 2.409085 265.005967 10.192537 6.535264 19 21 42 26 0 0 7 16 0 19 4 3 0 0 0 0 0 0 0 404.0 431.0 649.0 686.0 616.0 595.0 545.0 465.0 346.0 162.0 208.0 328.0 362.0 348.0 339.0 349.0 317.0 264.0 166.722222 155.555556 261.444444 309.944444 286.5 295.166667 282.472222 290.944444 298.0 1088.0 1292.0 1941.0 2077.0 1934.0 1957.0 1982.0 1857.0 1560.0 4309.963522 4980.921886 7367.617007 7760.928264 7196.341129 7330.123682 7334.194086 6701.122661 5447.059996 10166.590068 12982.074245 19197.61128 20579.776476 19474.454654 19502.27395 20660.084656 20266.961682 17579.932036 331.62692 365.98984 626.191116 769.102512 745.36622 709.477296 716.762488 750.607596 790.478312 273.4547 309.386 523.9143 634.9789 613.0247 587.2855 596.1536 619.5567 638.1732 270.6396 303.025 516.2748 627.405 605.5248 580.4628 587.617 610.067 629.337 66.872518 85.090033 127.27514 140.625714 133.894784 132.452767 141.344998 144.070106 132.181499 6769.089307 6750.373768 12083.972394 15434.633655 15287.654482 14201.196432 14037.483276 14880.912669 16436.805841 9.619048 9.369565 8.320513 7.072165 6.484211 6.685393 6.055556 4.84375 3.326923 3.857143 4.521739 4.205128 3.731959 3.663158 3.808989 3.877778 3.302083 2.538462 3.969577 3.381643 3.351852 3.195304 3.015789 3.316479 3.13858 3.030671 2.865385 25.904762 28.086957 24.884615 21.412371 20.357895 21.988764 22.022222 19.34375 15.0 102.618179 108.280911 94.456628 80.00957 75.750959 82.36094 81.491045 69.803361 52.375577 242.061668 282.219005 246.123222 212.162644 204.99426 219.126674 229.556496 211.114184 169.037808 7.895879 7.956301 8.028091 7.928892 7.84596 7.971655 7.964028 7.818829 7.600753 6.510826 6.725783 6.71685 6.546174 6.452892 6.598713 6.623929 6.453716 6.136281 6.4438 6.5875 6.618908 6.468093 6.373945 6.522054 6.529078 6.354865 6.051317 1.592203 1.849783 1.631733 1.44975 1.409419 1.488233 1.5705 1.50073 1.270976 161.168793 146.747256 154.922723 159.119935 160.922679 159.564005 155.972036 155.009507 158.04621 1.199157 -0.622126 -0.145909 0.276891 -0.269759 0.390987 -0.26313 -0.056742 0.144323 175.333333 51.444444 30.666667 47.444444 17.888889 -52.111111 -162.0 -141.666667 -21.111111 24.47619 9.38322 6.163265 6.471655 4.018141 -6.53288 -25.829932 -27.326531 -10.702948 38.679894 -4.525069 0.454271 1.534266 -3.853993 4.854245 -10.611678 -11.202192 7.729151 299.333333 19.444444 4.0 37.444444 47.555556 18.555556 -154.333333 -236.0 -96.777778 1420.532973 92.933014 23.67327 178.87357 231.619842 94.650472 -728.75223 -1132.601459 -485.207561 1969.824422 -18.182261 121.169444 178.714213 342.659971 380.991363 -599.898628 -1536.246569 -1308.299956 3.555409 -0.372811 -0.491716 0.301993 -0.672184 0.076275 -1.082196 -0.615667 1.023799 5.274298 -0.191119 -0.497855 0.573589 -0.442197 0.069534 -2.390721 -1.953576 0.958813 5.734114 -0.366335 -0.598727 0.624184 -0.74482 0.164939 -2.446731 -1.724176 1.275355 9.227249 -0.853967 0.515906 0.860797 0.672381 2.592077 -1.475404 -5.927959 -6.698955 68.082646 -19.107035 4.38036 -11.186629 -1.867988 20.745669 -1.832317 -8.038886 -24.619269 0.028551 -0.013524 -0.001871 0.002855 -0.00284 0.004393 -0.002924 -0.000591 0.001388 4.174603 1.118357 0.393162 0.489118 0.188304 -0.585518 -1.8 -1.475694 -0.202991 0.582766 0.203983 0.079016 0.066718 0.042296 -0.073403 -0.286999 -0.284651 -0.102913 0.92095 -0.098371 0.005824 0.015817 -0.040568 0.054542 -0.117908 -0.116689 0.074319 7.126984 0.422705 0.051282 0.386025 0.500585 0.208489 -1.714815 -2.458333 -0.930556 33.822214 2.020283 0.303503 1.844057 2.438104 1.063488 -8.097247 -11.797932 -4.665457 46.900581 -0.395267 1.553454 1.842415 3.606947 4.280802 -6.66554 -16.002568 -12.579807 0.084653 -0.008105 -0.006304 0.003113 -0.007076 0.000857 -0.012024 -0.006413 0.009844 0.125579 -0.004155 -0.006383 0.005913 -0.004655 0.000781 -0.026564 -0.02035 0.009219 0.136527 -0.007964 -0.007676 0.006435 -0.00784 0.001853 -0.027186 -0.01796 0.012263 0.219696 -0.018565 0.006614 0.008874 0.007078 0.029124 -0.016393 -0.06175 -0.064413 1.621015 -0.41537 0.056158 -0.115326 -0.019663 0.233097 -0.020359 -0.083738 -0.236724 -0.47369 -0.065518 0.099979 -0.099455 0.153867 -0.1024 -0.020702 0.048604 0.267896 0.09418 0.117165 0.045107 -0.140257 -0.431179 -0.353493 -0.048625 0.350025 0.135588 0.114485 0.072578 -0.125956 -0.492477 -0.488448 -0.176594 -0.106815 0.006324 0.017175 -0.044051 0.059224 -0.128028 -0.126706 0.080698 0.059311 0.007195 0.054164 0.070238 0.029254 -0.240609 -0.344933 -0.130568 0.059732 0.008973 0.054522 0.072086 0.031443 -0.239406 -0.348822 -0.137941 -0.008428 0.033122 0.039283 0.076906 0.091274 -0.142121 -0.341202 -0.268223 -0.095739 -0.07447 0.036778 -0.083584 0.010124 -0.142044 -0.075759 0.11629 -0.033085 -0.050827 0.047088 -0.037066 0.006221 -0.21153 -0.162048 0.073415 -0.058332 -0.056223 0.047133 -0.057426 0.013574 -0.199125 -0.131551 0.089822 -0.084501 0.030106 0.040393 0.032216 0.132567 -0.074618 -0.281068 -0.293191 -0.256241 0.034644 -0.071144 -0.01213 0.143797 -0.012559 -0.051658 -0.146034 1.427095 1.120071 0.960894 1.085435 0.947611 1.154765 0.866943 0.645166 0.493098 0.84992 0.882325 0.969822 1.17577 1.393948 1.217918 0.915125 0.60085 0.912713 0.949797 1.022691 1.261028 1.619261 1.378465 0.918082 0.905081 0.748933 0.902138 0.894631 0.84031 0.857146 0.896507 0.845806 0.674434 0.847289 0.8889 0.881661 0.904163 1.102617 1.213478 1.117499 0.676415 0.844111 0.887367 0.88043 0.900271 1.101071 1.219469 1.128435 0.872356 0.837759 0.887272 0.865109 0.817976 1.026048 1.273269 1.31538 0.929086 1.096625 0.977544 0.97281 1.02443 1.094786 0.913433 0.69261 0.802407 1.020482 0.955205 0.967287 1.011181 1.13977 1.000164 0.77182 0.852124 1.052288 0.96703 0.989462 1.020388 1.146954 0.974735 0.733922 1.053167 0.904753 0.904319 0.902766 0.801469 1.007161 1.245877 1.316476 1.35012 1.048387 1.101192 1.060542 0.910985 1.092806 1.085563 1.05241 0.474935 -0.504709 6.022758 1.894447 3.293373 0.993845 6.002809 1.375997 8.022923 5.691711 16.010715 11.704909 20.895935 14.702272 3.70519 2.431051 3.492494 2.235964 3.546509 2.187436 2.002262 0.749292 14.55792 10.954315 1.371334 172.14916 86.602823 117.345229 173.206581 6.661792 86.602823 1.321429 5.006277 0.192549 2.566204 166.014191 6.385161 6.067585 172.193065 86.623384 117.3708 173.247681 6.663372 86.623384 1.317797 5.006273 0.192549 2.566203 166.01473 6.385182 6.067588 221.886638 109.706178 148.513699 220.017368 8.462206 109.706178 -2.474282 5.001028 0.192347 2.565155 166.471802 6.402762 6.070337 172.387234 86.716884 117.501823 173.433761 6.670529 86.716884 1.306536 5.006313 0.19255 2.566211 166.011093 6.385042 6.067566 170.509193 85.815007 116.255917 171.638118 6.601466 85.815007 1.4209 5.00598 0.192538 2.566145 166.040393 6.386169 6.067743 167.999638 84.62235 114.69063 169.259081 6.509965 84.62235 1.599814 5.005802 0.192531 2.566109 166.049533 6.386521 6.067798 248.319185 121.499788 164.58407 244.389365 9.399591 121.499788 -5.31961 4.990342 0.191936 2.563016 167.384735 6.437874 6.075806 167.184114 84.119243 113.367369 168.26513 6.471736 84.119243 1.420401 5.002872 0.192418 2.565524 166.353111 6.398197 6.069624 1102.540861 46 30 25 0 0 21 21 37 9 0.199583 0.115163 0 0 4 9 2 4 0 0 0 0.210526 0.210526 0.0 0.0 0.078567 0.536312 0.815901 0.0 0.0 0.025516 0.157749 0.161134 1.499673 0.0 0.386083 0.0 0.594417 0.0 0.092597 0.0 3.892235 6.841797 11.350267 1.286047 1.818018 2.376498 17.509861 12.792826 11.597089 10.241398 9.145047 7.995322 5.692432 4.697039 0.673456 0.426428 0.2697 0.167892 0.105115 0.066628 0.040372 0.025667 13.922444 8.46821 6.156477 4.48766 3.2278 2.253551 1.24555 0.837363 0.535479 0.282274 0.143174 0.073568 0.037101 0.01878 0.008834 0.004576 30.333333 29.00358 28.510874 42.747269 41.619608 42.192 29.463885 47.113428 0.722222 0.690561 0.67883 1.017792 0.990943 1.004571 0.701521 1.121748 242.740771 121.370386 164.21586 242.740771 9.336184 121.370386 5.018297 0.193011 2.568602 164.774082 6.337465 6.060087 0 0 0 0 0 0 0 0 4 0 0 7 0 0 0 0 4 4 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0 0 2.752976 0 0.0 12.44451 0.0 0 0 0.0 2.202385 2.743165 0.0 0 0.0 0 0 0.0 0.0 0 0 0 13.777682 2.141062 0 0.0 0 9.826418 0.0 5.46172 5.983416 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0 0 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.732209 1.940979 0.749676 0.847975 4.757807 2.141062 9.826418 5.46172 5.983416 0.644279 1.627068 0.178554 0.541082 4.303546 2.141062 9.826418 5.46172 5.983416 471 12.1 0.465385 0.027548 0.363636 0.0 37.0 1.423077 18.5 0.711538 18.5 0.711538 0.5 0.019231 18.46904 0.710348 5.429071 0.20881 45.062882 1.733188 12.792826 0.492032 26.593842 1.02284 7.363755 0.283221 0.121387 0.004669 0.551387 0.021207 0.0 0.034615 0.640476 0.85 0.448571 0.564815 0.82963 0.191905 0.075661 -0.116243 0.02037 0.0 0.0 0.547511 0.166489 0.0 250.07 0.595238 7 1 1.643139 3.680028 4.546847 4.916127 4.916127 4.916127 69.011821 154.561185 190.967557 206.477332 206.477332 206.477332 0.304718 0.682458 0.843208 0.911691 0.911691 0.911691 0.284213 0.636533 0.786467 0.850341 0.850341 0.850341 3.749179 1.712289 0.845471 0.47619 0.47619 0.47619 15.629089 35.369052 42.825539 43.197773 43.197773 43.197773 83.077403 44.809754 28.498664 26.862691 26.862691 26.862691 18.055556 7.787994 3.560333 1 1 -4.875448 243.1 148.42665 19.160451 0.0 14.951936 0.0 0.0 12.132734 24.265468 24.849808 18.599988 11.266213 17.225287 5.713497 0.0 14.260541 0.0 14.951936 0.0 0.0 31.203186 42.595046 0.0 17.137368 4.89991 46.36174 4.736863 0.0 0.0 47.012197 0.0 33.587298 0.0 5.817863 5.749512 0.0 5.749512 30.334685 35.373752 0.0 24.395945 18.199101 9.883888 19.121971 5.106527 11.445136 15.918744 10.674392 2.644867 1.452709 10.747393 1.697118 2.752976 0.0 11.303482 21.847341 10.652704 0.223607 0.166667 0.877205 0.877205 54.914391 2.112092 14.430045 0.555002 40.484347 1.55709 8.543792 0.328607 5.886253 0.226394 0.0 0.0 43 61 87 120 141 183 226 250 276 1443 3.725693 4.403666 5.110481 5.829313 6.501008 6.989393 7.581417 8.134724 8.520158 8.951931 9.928517 49.204688 24.653312 5 0 0 1 4 0 0 0 0 0 0 0 4 0 0 1 3 0 0 0 0 0 0 0 4 0 0 1 3 0 0 0 0 0 0 0 3 0 0 1 2 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 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 2 0.066667 2.9802 97.2378 84.51 84.51 4.0 2.666667 1.701389 1.275 1.146111 0.553605 0.258751 0.228041 0.089059 0.024691 0.133333 0.062016 0.038668 0.031098 0.027288 0.013181 0.006993 0.008144 0.006361 0.006173 0.333256 10 6 0.666667 0.4 278.427476 5.906891 30.0 4.990433 5.872118 6.776507 7.681099 8.597297 9.51333 10.436143 11.358643 12.285378 133.510948 4.110874 0.0 5.451038 2.397895 7.002156 4.844187 8.647695 7.065613 10.343708 75.863167 348.12224 8.288625 1523 44 146.0 177.0 6.0 5.583333 +35.617512 26.161005 0 0 58.536433 2.750991 5.289135 58.536433 1.361312 4.757589 5.228271 0.121588 3.112696 1480.715098 34.435235 8.758895 26 30 73 43 0 2 8 30 0 35 4 4 0 0 0 0 0 0 0 614.0 692.0 1137.0 1387.0 1509.0 1546.0 1398.0 1146.0 885.0 294.0 397.0 696.0 891.0 1024.0 1075.0 1052.0 962.0 758.0 282.256944 242.736111 425.680556 576.847222 708.333333 828.291667 887.125 885.666667 756.666667 1742.0 2155.0 3528.0 4493.0 5228.0 5639.0 5575.0 4939.0 3976.0 6888.382355 8273.807503 13422.754413 16916.190196 19495.831342 20690.347562 20149.527521 17409.757299 13793.799822 17594.423695 23161.393914 37222.707493 47409.669873 55683.2348 60997.491171 62345.267616 57170.935048 47195.493402 559.685388 627.748988 1142.591564 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23.82288 0.0 15.200677 0.0 19.951441 44.709578 52.094533 0.0 0.0 10.633577 72.301531 9.5314 19.664695 32.872748 18.199101 0.0 11.649125 0.0 10.077801 0.0 11.921187 18.359116 59.097222 13.089513 18.199101 19.923495 0.0 20.517465 4.736863 19.086017 18.996507 30.452082 15.796238 3.753441 -1.055577 4.131955 0.943767 6.981587 0.0 0.25 2.756621 5.963852 7.704453 19.454984 15.78562 0.39443 0.32183 0.552605 0.412741 65.133067 2.035408 17.364803 0.54265 47.768264 1.492758 8.265741 0.258304 7.326527 0.228954 1.772535 0.055392 50 66 88 103 105 123 138 139 149 1028 3.795489 4.366278 4.91724 5.478292 5.913672 6.203168 6.615103 7.017842 7.292082 7.612862 8.816117 64.578411 35.091589 4 0 0 2 2 0 0 0 0 0 0 0 3 0 0 2 1 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 6 0.171429 1.68624 118.7664 106.69 106.69 7.0 3.777778 3.430556 1.814444 1.021667 0.880136 0.638109 0.429863 0.274074 0.180496 0.2 0.075556 0.068611 0.039444 0.02322 0.020956 0.015564 0.011941 0.008841 0.006685 0.470817 17 9 0.888889 0.470588 399.262121 6.129283 35.0 5.141664 5.998937 6.890609 7.766841 8.663369 9.549594 10.449323 11.342196 12.244615 145.047148 4.26268 0.0 5.602119 3.044522 7.118826 5.533389 8.717846 7.703008 10.363472 84.345863 442.201634 7.494943 3292 50 170.0 201.0 10.833333 6.944444
--- a/test-data/8smi.tab Tue Jun 04 10:29:10 2019 -0400 +++ b/test-data/8smi.tab Wed Nov 06 13:59:30 2019 -0500 @@ -1,9 +1,9 @@ -ABC ABCGG nAcid nBase SpAbs_A SpMax_A SpDiam_A SpAD_A SpMAD_A LogEE_A VE1_A VE2_A VE3_A VR1_A VR2_A VR3_A nAromAtom nAromBond nAtom nHeavyAtom nSpiro nBridgehead nHetero nH nB nC nN nO nS nP nF nCl nBr nI nX ATS0dv ATS1dv ATS2dv ATS3dv ATS4dv ATS5dv ATS6dv ATS7dv ATS8dv ATS0d ATS1d ATS2d ATS3d ATS4d ATS5d ATS6d ATS7d ATS8d ATS0s ATS1s ATS2s ATS3s ATS4s ATS5s ATS6s ATS7s ATS8s ATS0Z ATS1Z ATS2Z ATS3Z ATS4Z ATS5Z ATS6Z ATS7Z ATS8Z ATS0m ATS1m ATS2m ATS3m ATS4m ATS5m ATS6m ATS7m ATS8m ATS0v ATS1v ATS2v ATS3v ATS4v ATS5v ATS6v ATS7v ATS8v ATS0se ATS1se ATS2se ATS3se ATS4se ATS5se ATS6se ATS7se ATS8se ATS0pe ATS1pe ATS2pe ATS3pe ATS4pe ATS5pe ATS6pe ATS7pe ATS8pe ATS0are ATS1are ATS2are ATS3are ATS4are ATS5are ATS6are ATS7are ATS8are ATS0p ATS1p ATS2p ATS3p ATS4p ATS5p ATS6p ATS7p ATS8p ATS0i ATS1i ATS2i ATS3i ATS4i ATS5i ATS6i ATS7i ATS8i AATS0dv AATS1dv AATS2dv AATS3dv AATS4dv AATS5dv AATS6dv AATS7dv AATS8dv AATS0d AATS1d AATS2d AATS3d AATS4d AATS5d AATS6d AATS7d AATS8d AATS0s AATS1s AATS2s AATS3s AATS4s AATS5s AATS6s AATS7s AATS8s AATS0Z AATS1Z AATS2Z AATS3Z AATS4Z AATS5Z AATS6Z AATS7Z AATS8Z AATS0m AATS1m AATS2m AATS3m AATS4m AATS5m AATS6m AATS7m AATS8m AATS0v AATS1v AATS2v AATS3v AATS4v AATS5v AATS6v AATS7v AATS8v AATS0se AATS1se AATS2se AATS3se AATS4se AATS5se AATS6se AATS7se AATS8se AATS0pe AATS1pe AATS2pe AATS3pe AATS4pe AATS5pe AATS6pe AATS7pe AATS8pe AATS0are AATS1are AATS2are AATS3are AATS4are AATS5are AATS6are AATS7are AATS8are AATS0p AATS1p AATS2p AATS3p AATS4p AATS5p AATS6p AATS7p AATS8p AATS0i AATS1i AATS2i AATS3i AATS4i AATS5i AATS6i AATS7i AATS8i ATSC0c ATSC1c ATSC2c ATSC3c ATSC4c ATSC5c ATSC6c ATSC7c ATSC8c ATSC0dv ATSC1dv ATSC2dv ATSC3dv ATSC4dv ATSC5dv ATSC6dv ATSC7dv ATSC8dv ATSC0d ATSC1d ATSC2d ATSC3d ATSC4d ATSC5d ATSC6d ATSC7d ATSC8d ATSC0s ATSC1s ATSC2s ATSC3s ATSC4s ATSC5s ATSC6s ATSC7s ATSC8s ATSC0Z ATSC1Z ATSC2Z ATSC3Z ATSC4Z ATSC5Z ATSC6Z ATSC7Z ATSC8Z ATSC0m ATSC1m ATSC2m ATSC3m ATSC4m ATSC5m ATSC6m ATSC7m ATSC8m ATSC0v ATSC1v ATSC2v ATSC3v ATSC4v ATSC5v ATSC6v ATSC7v ATSC8v ATSC0se ATSC1se ATSC2se ATSC3se ATSC4se ATSC5se ATSC6se ATSC7se ATSC8se ATSC0pe ATSC1pe ATSC2pe ATSC3pe ATSC4pe ATSC5pe ATSC6pe ATSC7pe ATSC8pe ATSC0are ATSC1are ATSC2are ATSC3are ATSC4are ATSC5are ATSC6are ATSC7are ATSC8are ATSC0p ATSC1p ATSC2p ATSC3p ATSC4p ATSC5p ATSC6p ATSC7p ATSC8p ATSC0i ATSC1i ATSC2i ATSC3i ATSC4i ATSC5i ATSC6i ATSC7i ATSC8i AATSC0c AATSC1c AATSC2c AATSC3c AATSC4c AATSC5c AATSC6c AATSC7c AATSC8c AATSC0dv AATSC1dv AATSC2dv AATSC3dv AATSC4dv AATSC5dv AATSC6dv AATSC7dv AATSC8dv AATSC0d AATSC1d AATSC2d AATSC3d AATSC4d AATSC5d AATSC6d AATSC7d AATSC8d AATSC0s AATSC1s AATSC2s AATSC3s AATSC4s AATSC5s AATSC6s AATSC7s AATSC8s AATSC0Z AATSC1Z AATSC2Z AATSC3Z AATSC4Z AATSC5Z AATSC6Z AATSC7Z AATSC8Z AATSC0m AATSC1m AATSC2m AATSC3m AATSC4m AATSC5m AATSC6m AATSC7m AATSC8m AATSC0v AATSC1v AATSC2v AATSC3v AATSC4v AATSC5v AATSC6v AATSC7v AATSC8v AATSC0se AATSC1se AATSC2se AATSC3se AATSC4se AATSC5se AATSC6se AATSC7se AATSC8se AATSC0pe AATSC1pe AATSC2pe AATSC3pe AATSC4pe AATSC5pe AATSC6pe AATSC7pe AATSC8pe AATSC0are AATSC1are AATSC2are AATSC3are AATSC4are AATSC5are AATSC6are AATSC7are AATSC8are AATSC0p AATSC1p AATSC2p AATSC3p AATSC4p AATSC5p AATSC6p AATSC7p AATSC8p AATSC0i AATSC1i AATSC2i AATSC3i AATSC4i AATSC5i AATSC6i AATSC7i AATSC8i MATS1c MATS2c MATS3c MATS4c MATS5c MATS6c MATS7c MATS8c MATS1dv MATS2dv MATS3dv MATS4dv MATS5dv MATS6dv MATS7dv MATS8dv MATS1d MATS2d MATS3d MATS4d MATS5d MATS6d MATS7d MATS8d MATS1s MATS2s MATS3s MATS4s MATS5s MATS6s MATS7s MATS8s MATS1Z MATS2Z MATS3Z MATS4Z MATS5Z MATS6Z MATS7Z MATS8Z MATS1m MATS2m MATS3m MATS4m MATS5m MATS6m MATS7m MATS8m MATS1v MATS2v MATS3v MATS4v MATS5v MATS6v MATS7v MATS8v MATS1se MATS2se MATS3se MATS4se MATS5se MATS6se MATS7se MATS8se MATS1pe MATS2pe MATS3pe MATS4pe MATS5pe MATS6pe MATS7pe MATS8pe MATS1are MATS2are MATS3are MATS4are MATS5are MATS6are MATS7are MATS8are MATS1p MATS2p MATS3p MATS4p MATS5p MATS6p MATS7p MATS8p MATS1i MATS2i MATS3i MATS4i MATS5i MATS6i MATS7i MATS8i GATS1c GATS2c GATS3c GATS4c GATS5c GATS6c GATS7c GATS8c GATS1dv GATS2dv GATS3dv GATS4dv GATS5dv GATS6dv GATS7dv GATS8dv GATS1d GATS2d GATS3d GATS4d GATS5d GATS6d GATS7d GATS8d GATS1s GATS2s GATS3s GATS4s GATS5s GATS6s GATS7s GATS8s GATS1Z GATS2Z GATS3Z GATS4Z GATS5Z GATS6Z GATS7Z GATS8Z GATS1m GATS2m GATS3m GATS4m GATS5m GATS6m GATS7m GATS8m GATS1v GATS2v GATS3v GATS4v GATS5v GATS6v GATS7v GATS8v GATS1se GATS2se GATS3se GATS4se GATS5se GATS6se GATS7se GATS8se GATS1pe GATS2pe GATS3pe GATS4pe GATS5pe GATS6pe GATS7pe GATS8pe GATS1are GATS2are GATS3are GATS4are GATS5are GATS6are GATS7are GATS8are GATS1p GATS2p GATS3p GATS4p GATS5p GATS6p GATS7p GATS8p GATS1i GATS2i GATS3i GATS4i GATS5i GATS6i GATS7i GATS8i BCUTc-1h BCUTc-1l BCUTdv-1h BCUTdv-1l BCUTd-1h BCUTd-1l BCUTs-1h BCUTs-1l BCUTZ-1h BCUTZ-1l BCUTm-1h BCUTm-1l BCUTv-1h BCUTv-1l BCUTse-1h BCUTse-1l BCUTpe-1h BCUTpe-1l BCUTare-1h BCUTare-1l BCUTp-1h BCUTp-1l BCUTi-1h BCUTi-1l BalabanJ SpAbs_DzZ SpMax_DzZ SpDiam_DzZ SpAD_DzZ SpMAD_DzZ LogEE_DzZ SM1_DzZ VE1_DzZ VE2_DzZ VE3_DzZ VR1_DzZ VR2_DzZ VR3_DzZ SpAbs_Dzm SpMax_Dzm SpDiam_Dzm SpAD_Dzm SpMAD_Dzm LogEE_Dzm SM1_Dzm VE1_Dzm VE2_Dzm VE3_Dzm VR1_Dzm VR2_Dzm VR3_Dzm SpAbs_Dzv SpMax_Dzv SpDiam_Dzv SpAD_Dzv SpMAD_Dzv LogEE_Dzv SM1_Dzv VE1_Dzv VE2_Dzv VE3_Dzv VR1_Dzv VR2_Dzv VR3_Dzv SpAbs_Dzse SpMax_Dzse SpDiam_Dzse SpAD_Dzse SpMAD_Dzse LogEE_Dzse SM1_Dzse VE1_Dzse VE2_Dzse VE3_Dzse VR1_Dzse VR2_Dzse VR3_Dzse SpAbs_Dzpe SpMax_Dzpe SpDiam_Dzpe SpAD_Dzpe SpMAD_Dzpe LogEE_Dzpe SM1_Dzpe VE1_Dzpe VE2_Dzpe VE3_Dzpe VR1_Dzpe VR2_Dzpe VR3_Dzpe SpAbs_Dzare SpMax_Dzare SpDiam_Dzare SpAD_Dzare SpMAD_Dzare LogEE_Dzare SM1_Dzare VE1_Dzare VE2_Dzare VE3_Dzare VR1_Dzare VR2_Dzare VR3_Dzare SpAbs_Dzp SpMax_Dzp SpDiam_Dzp SpAD_Dzp SpMAD_Dzp LogEE_Dzp SM1_Dzp VE1_Dzp VE2_Dzp VE3_Dzp VR1_Dzp VR2_Dzp VR3_Dzp SpAbs_Dzi SpMax_Dzi SpDiam_Dzi SpAD_Dzi SpMAD_Dzi LogEE_Dzi SM1_Dzi VE1_Dzi VE2_Dzi VE3_Dzi VR1_Dzi VR2_Dzi VR3_Dzi BertzCT nBonds nBondsO nBondsS nBondsD nBondsT nBondsA nBondsM nBondsKS nBondsKD RNCG RPCG C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 HybRatio FCSP3 Xch-3d Xch-4d Xch-5d Xch-6d Xch-7d Xch-3dv Xch-4dv Xch-5dv Xch-6dv Xch-7dv Xc-3d Xc-4d Xc-5d Xc-6d Xc-3dv Xc-4dv Xc-5dv Xc-6dv Xpc-4d Xpc-5d Xpc-6d Xpc-4dv Xpc-5dv Xpc-6dv Xp-0d Xp-1d Xp-2d Xp-3d Xp-4d Xp-5d Xp-6d Xp-7d AXp-0d AXp-1d AXp-2d AXp-3d AXp-4d AXp-5d AXp-6d AXp-7d Xp-0dv Xp-1dv Xp-2dv Xp-3dv Xp-4dv Xp-5dv Xp-6dv Xp-7dv AXp-0dv AXp-1dv AXp-2dv AXp-3dv AXp-4dv AXp-5dv AXp-6dv AXp-7dv SZ Sm Sv Sse Spe Sare Sp Si MZ Mm Mv Mse Mpe Mare Mp Mi SpAbs_Dt SpMax_Dt SpDiam_Dt SpAD_Dt SpMAD_Dt LogEE_Dt SM1_Dt VE1_Dt VE2_Dt VE3_Dt VR1_Dt VR2_Dt VR3_Dt DetourIndex SpAbs_D SpMax_D SpDiam_D SpAD_D SpMAD_D LogEE_D VE1_D VE2_D VE3_D VR1_D VR2_D VR3_D NsLi NssBe NssssBe NssBH NsssB NssssB NsCH3 NdCH2 NssCH2 NtCH NdsCH NaaCH NsssCH NddC NtsC NdssC NaasC NaaaC NssssC NsNH3 NsNH2 NssNH2 NdNH NssNH NaaNH NtN NsssNH NdsN NaaN NsssN NddsN NaasN NssssN NsOH NdO NssO NaaO NsF NsSiH3 NssSiH2 NsssSiH NssssSi NsPH2 NssPH NsssP NdsssP NsssssP NsSH NdS NssS NaaS NdssS NddssS NsCl NsGeH3 NssGeH2 NsssGeH NssssGe NsAsH2 NssAsH NsssAs NsssdAs NsssssAs NsSeH NdSe NssSe NaaSe NdssSe NddssSe NsBr NsSnH3 NssSnH2 NsssSnH NssssSn NsI NsPbH3 NssPbH2 NsssPbH NssssPb SsLi SssBe SssssBe SssBH SsssB SssssB SsCH3 SdCH2 SssCH2 StCH SdsCH SaaCH SsssCH SddC StsC SdssC SaasC SaaaC SssssC SsNH3 SsNH2 SssNH2 SdNH SssNH SaaNH StN SsssNH SdsN SaaN SsssN SddsN SaasN SssssN SsOH SdO SssO SaaO SsF SsSiH3 SssSiH2 SsssSiH SssssSi SsPH2 SssPH SsssP SdsssP SsssssP SsSH SdS SssS SaaS SdssS SddssS SsCl SsGeH3 SssGeH2 SsssGeH SssssGe SsAsH2 SssAsH SsssAs SsssdAs SsssssAs SsSeH SdSe SssSe SaaSe SdssSe SddssSe SsBr SsSnH3 SssSnH2 SsssSnH SssssSn SsI SsPbH3 SssPbH2 SsssPbH SssssPb MAXsLi MAXssBe MAXssssBe MAXssBH MAXsssB MAXssssB MAXsCH3 MAXdCH2 MAXssCH2 MAXtCH MAXdsCH MAXaaCH MAXsssCH MAXddC MAXtsC MAXdssC MAXaasC MAXaaaC MAXssssC MAXsNH3 MAXsNH2 MAXssNH2 MAXdNH MAXssNH MAXaaNH MAXtN MAXsssNH MAXdsN MAXaaN MAXsssN MAXddsN MAXaasN MAXssssN MAXsOH MAXdO MAXssO MAXaaO MAXsF MAXsSiH3 MAXssSiH2 MAXsssSiH MAXssssSi MAXsPH2 MAXssPH MAXsssP MAXdsssP MAXsssssP MAXsSH MAXdS MAXssS MAXaaS MAXdssS MAXddssS MAXsCl MAXsGeH3 MAXssGeH2 MAXsssGeH MAXssssGe MAXsAsH2 MAXssAsH MAXsssAs MAXsssdAs MAXsssssAs MAXsSeH MAXdSe MAXssSe MAXaaSe MAXdssSe MAXddssSe MAXsBr MAXsSnH3 MAXssSnH2 MAXsssSnH MAXssssSn MAXsI MAXsPbH3 MAXssPbH2 MAXsssPbH MAXssssPb MINsLi MINssBe MINssssBe MINssBH MINsssB MINssssB MINsCH3 MINdCH2 MINssCH2 MINtCH MINdsCH MINaaCH MINsssCH MINddC MINtsC MINdssC MINaasC MINaaaC MINssssC MINsNH3 MINsNH2 MINssNH2 MINdNH MINssNH MINaaNH MINtN MINsssNH MINdsN MINaaN MINsssN MINddsN MINaasN MINssssN MINsOH MINdO MINssO MINaaO MINsF MINsSiH3 MINssSiH2 MINsssSiH MINssssSi MINsPH2 MINssPH MINsssP MINdsssP MINsssssP MINsSH MINdS MINssS MINaaS MINdssS MINddssS MINsCl MINsGeH3 MINssGeH2 MINsssGeH MINssssGe MINsAsH2 MINssAsH MINsssAs MINsssdAs MINsssssAs MINsSeH MINdSe MINssSe MINaaSe MINdssSe MINddssSe MINsBr MINsSnH3 MINssSnH2 MINsssSnH MINssssSn MINsI MINsPbH3 MINssPbH2 MINsssPbH MINssssPb ECIndex ETA_alpha AETA_alpha ETA_shape_p ETA_shape_y ETA_shape_x ETA_beta AETA_beta ETA_beta_s AETA_beta_s ETA_beta_ns AETA_beta_ns ETA_beta_ns_d AETA_beta_ns_d ETA_eta AETA_eta ETA_eta_L AETA_eta_L ETA_eta_R AETA_eta_R ETA_eta_RL AETA_eta_RL ETA_eta_F AETA_eta_F ETA_eta_FL AETA_eta_FL ETA_eta_B AETA_eta_B ETA_eta_BR AETA_eta_BR ETA_dAlpha_A ETA_dAlpha_B ETA_epsilon_1 ETA_epsilon_2 ETA_epsilon_3 ETA_epsilon_4 ETA_epsilon_5 ETA_dEpsilon_A ETA_dEpsilon_B ETA_dEpsilon_C ETA_dEpsilon_D ETA_dBeta AETA_dBeta ETA_psi_1 ETA_dPsi_A ETA_dPsi_B fragCpx fMF nHBAcc nHBDon IC0 IC1 IC2 IC3 IC4 IC5 TIC0 TIC1 TIC2 TIC3 TIC4 TIC5 SIC0 SIC1 SIC2 SIC3 SIC4 SIC5 BIC0 BIC1 BIC2 BIC3 BIC4 BIC5 CIC0 CIC1 CIC2 CIC3 CIC4 CIC5 MIC0 MIC1 MIC2 MIC3 MIC4 MIC5 ZMIC0 ZMIC1 ZMIC2 ZMIC3 ZMIC4 ZMIC5 Kier1 Kier2 Kier3 Lipinski GhoseFilter FilterItLogS VMcGowan LabuteASA PEOE_VSA1 PEOE_VSA2 PEOE_VSA3 PEOE_VSA4 PEOE_VSA5 PEOE_VSA6 PEOE_VSA7 PEOE_VSA8 PEOE_VSA9 PEOE_VSA10 PEOE_VSA11 PEOE_VSA12 PEOE_VSA13 SMR_VSA1 SMR_VSA2 SMR_VSA3 SMR_VSA4 SMR_VSA5 SMR_VSA6 SMR_VSA7 SMR_VSA8 SMR_VSA9 SlogP_VSA1 SlogP_VSA2 SlogP_VSA3 SlogP_VSA4 SlogP_VSA5 SlogP_VSA6 SlogP_VSA7 SlogP_VSA8 SlogP_VSA9 SlogP_VSA10 SlogP_VSA11 EState_VSA1 EState_VSA2 EState_VSA3 EState_VSA4 EState_VSA5 EState_VSA6 EState_VSA7 EState_VSA8 EState_VSA9 EState_VSA10 VSA_EState1 VSA_EState2 VSA_EState3 VSA_EState4 VSA_EState5 VSA_EState6 VSA_EState7 VSA_EState8 VSA_EState9 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 MID AMID MID_h AMID_h MID_C AMID_C MID_N AMID_N MID_O AMID_O MID_X AMID_X MPC2 MPC3 MPC4 MPC5 MPC6 MPC7 MPC8 MPC9 MPC10 TMPC10 piPC1 piPC2 piPC3 piPC4 piPC5 piPC6 piPC7 piPC8 piPC9 piPC10 TpiPC10 apol bpol nRing n3Ring n4Ring n5Ring n6Ring n7Ring n8Ring n9Ring n10Ring n11Ring n12Ring nG12Ring nHRing n3HRing n4HRing n5HRing n6HRing n7HRing n8HRing n9HRing n10HRing n11HRing n12HRing nG12HRing naRing n3aRing n4aRing n5aRing n6aRing n7aRing n8aRing n9aRing n10aRing n11aRing n12aRing nG12aRing naHRing n3aHRing n4aHRing n5aHRing n6aHRing n7aHRing n8aHRing n9aHRing n10aHRing n11aHRing n12aHRing nG12aHRing nARing n3ARing n4ARing n5ARing n6ARing n7ARing n8ARing n9ARing n10ARing n11ARing n12ARing nG12ARing nAHRing n3AHRing n4AHRing n5AHRing n6AHRing n7AHRing n8AHRing n9AHRing n10AHRing n11AHRing n12AHRing nG12AHRing nFRing n4FRing n5FRing n6FRing n7FRing n8FRing n9FRing n10FRing n11FRing n12FRing nG12FRing nFHRing n4FHRing n5FHRing n6FHRing n7FHRing n8FHRing n9FHRing n10FHRing n11FHRing n12FHRing nG12FHRing nFaRing n4FaRing n5FaRing n6FaRing n7FaRing n8FaRing n9FaRing n10FaRing n11FaRing n12FaRing nG12FaRing nFaHRing n4FaHRing n5FaHRing n6FaHRing n7FaHRing n8FaHRing n9FaHRing n10FaHRing n11FaHRing n12FaHRing nG12FaHRing nFARing n4FARing n5FARing n6FARing n7FARing n8FARing n9FARing n10FARing n11FARing n12FARing nG12FARing nFAHRing n4FAHRing n5FAHRing n6FAHRing n7FAHRing n8FAHRing n9FAHRing n10FAHRing n11FAHRing n12FAHRing nG12FAHRing nRot RotRatio SLogP SMR TopoPSA(NO) TopoPSA GGI1 GGI2 GGI3 GGI4 GGI5 GGI6 GGI7 GGI8 GGI9 GGI10 JGI1 JGI2 JGI3 JGI4 JGI5 JGI6 JGI7 JGI8 JGI9 JGI10 JGT10 Diameter Radius TopoShapeIndex PetitjeanIndex Vabc VAdjMat MWC01 MWC02 MWC03 MWC04 MWC05 MWC06 MWC07 MWC08 MWC09 MWC10 TMWC10 SRW02 SRW03 SRW04 SRW05 SRW06 SRW07 SRW08 SRW09 SRW10 TSRW10 MW AMW WPath WPol Zagreb1 Zagreb2 mZagreb1 mZagreb2 -13.427806 11.797726 0 0 19.655124 2.493535 4.98707 19.655124 1.156184 3.772794 3.787716 0.222807 1.862391 76.744425 4.514378 4.871109 6 6 25 17 0 0 10 8 0 7 3 4 2 0 0 1 0 0 1 272.493827 141.111111 428.111111 341.962963 318.666667 157.407407 313.777778 30.0 0.0 102.0 125.0 185.0 203.0 167.0 118.0 68.0 33.0 14.0 255.882011 65.059156 315.407922 255.087849 298.999057 155.482396 382.010802 102.993827 43.0 1464.0 1424.0 1817.0 2104.0 2080.0 1726.0 1310.0 293.0 62.0 5942.82721 5620.979403 7073.131742 8071.211781 7954.125387 6595.216569 5043.15085 866.662887 121.024512 6506.319327 7977.954903 12112.970315 13744.729736 11991.888248 8503.385774 5766.540006 2501.933885 855.795083 220.106419 221.03221 390.644302 488.447121 497.475247 389.436047 306.30282 178.617212 95.551488 182.5951 183.8662 328.0937 401.3705 410.1002 313.1757 255.3474 144.272 74.228 179.6608 177.9576 322.3049 391.766 401.1518 305.4786 252.5419 144.261 74.668 50.854419 58.642266 87.168092 103.149971 88.596899 66.167261 39.456538 18.515666 7.611557 4125.246083 3899.608252 7059.634735 9060.846594 9251.326072 7531.202093 5616.559366 3595.765567 2181.935071 10.899753 5.42735 9.51358 5.895913 5.590643 3.4219 9.805556 1.5 0.0 4.08 4.807692 4.111111 3.5 2.929825 2.565217 2.125 1.65 1.166667 10.23528 2.502275 7.009065 4.398066 5.245597 3.380052 11.937838 5.149691 3.583333 58.56 54.769231 40.377778 36.275862 36.491228 37.521739 40.9375 14.65 5.166667 237.713088 216.191516 157.180705 139.158824 139.546059 143.374273 157.598464 43.333144 10.085376 260.252773 306.844419 269.177118 236.978099 210.384004 184.856212 180.204375 125.096694 71.316257 8.804257 8.501239 8.680984 8.421502 8.727636 8.466001 9.571963 8.930861 7.962624 7.303804 7.071777 7.290971 6.920181 7.19474 6.808167 7.979606 7.2136 6.185667 7.186432 6.844523 7.162331 6.754586 7.037751 6.640839 7.891934 7.21305 6.222333 2.034177 2.255472 1.937069 1.778448 1.554332 1.438419 1.233017 0.925783 0.634296 165.009843 149.984933 156.880772 156.221493 162.303966 163.721785 175.51748 179.788278 181.827923 0.657307 -0.455292 0.315498 -0.247283 0.151029 -0.552607 0.896636 -0.492691 0.019194 123.111111 -38.691358 61.716049 -29.592593 -55.333333 -35.160494 101.111111 -78.098765 -11.407407 24.56 1.3776 -1.208 -8.0592 0.3632 -10.5504 -3.5968 1.672 5.4112 115.88345 -37.670339 73.334867 -28.97192 -51.917328 -66.091036 124.173594 -58.314198 -19.953777 539.84 74.7264 -106.712 -111.3088 -81.0752 161.4944 -103.2352 -262.712 55.6768 2397.148731 325.495351 -430.75237 -473.129749 -394.41973 670.757108 -432.104703 -1188.798825 249.040883 1159.70392 165.255991 145.096054 -91.752966 -633.903398 -103.749945 -286.753401 -300.564208 198.994542 3.751738 -0.056416 1.44122 -2.432217 -1.196331 -1.212047 4.684773 -3.047763 -0.546528 4.9062 -0.898264 2.22852 -2.533832 -1.498208 -1.929504 6.428312 -4.30418 -0.814568 5.315184 -1.403423 2.968801 -2.646987 -2.030756 -2.394315 7.437632 -4.373787 -0.991976 11.133306 -1.596108 1.474615 -0.535133 -2.023549 -2.890942 -3.424013 -0.184523 2.203077 45.312371 -3.042103 20.89904 -18.246806 -15.386054 -32.47014 11.772087 5.210981 5.893732 0.026292 -0.017511 0.007011 -0.004263 0.00265 -0.012013 0.02802 -0.024635 0.001599 4.924444 -1.488129 1.371468 -0.510217 -0.97076 -0.764359 3.159722 -3.904938 -0.950617 0.9824 0.052985 -0.026844 -0.138952 0.006372 -0.229357 -0.1124 0.0836 0.450933 4.635338 -1.448859 1.629664 -0.499516 -0.91083 -1.436762 3.880425 -2.91571 -1.662815 21.5936 2.874092 -2.371378 -1.919117 -1.422372 3.510748 -3.2261 -13.1356 4.639733 95.885949 12.519052 -9.572275 -8.157409 -6.919644 14.581676 -13.503272 -59.439941 20.753407 46.388157 6.356 3.224357 -1.581948 -11.121112 -2.255434 -8.961044 -15.02821 16.582879 0.15007 -0.00217 0.032027 -0.041935 -0.020988 -0.026349 0.146399 -0.152388 -0.045544 0.196248 -0.034549 0.049523 -0.043687 -0.026284 -0.041946 0.200885 -0.215209 -0.067881 0.212607 -0.053978 0.065973 -0.045638 -0.035627 -0.05205 0.232426 -0.218689 -0.082665 0.445332 -0.061389 0.032769 -0.009226 -0.035501 -0.062847 -0.107 -0.009226 0.18359 1.812495 -0.117004 0.464423 -0.3146 -0.269931 -0.705873 0.367878 0.260549 0.491144 -0.666023 0.266659 -0.162158 0.100776 -0.45691 1.065708 -0.93695 0.060835 -0.302192 0.278502 -0.103609 -0.197131 -0.155217 0.64164 -0.79297 -0.193041 0.053934 -0.027325 -0.141441 0.006486 -0.233466 -0.114414 0.085098 0.459012 -0.312568 0.351574 -0.107763 -0.196497 -0.309958 0.83714 -0.629018 -0.358726 0.133099 -0.109819 -0.088874 -0.06587 0.162583 -0.149401 -0.60831 0.214866 0.130562 -0.09983 -0.085074 -0.072165 0.152073 -0.140826 -0.619903 0.216438 0.137018 0.069508 -0.034102 -0.23974 -0.048621 -0.193175 -0.323967 0.357481 -0.014459 0.213415 -0.279436 -0.139857 -0.175578 0.975542 -1.015451 -0.303486 -0.176046 0.252347 -0.22261 -0.133934 -0.213738 1.023627 -1.096618 -0.345892 -0.253885 0.310306 -0.214657 -0.167573 -0.244819 1.093217 -1.028607 -0.388814 -0.137849 0.073584 -0.020718 -0.079718 -0.141123 -0.240271 -0.020717 0.412253 -0.064554 0.256234 -0.173573 -0.148928 -0.389448 0.202968 0.143752 0.270977 1.716839 0.75105 1.047229 0.809504 1.247586 0.151509 2.166685 0.72982 0.940757 0.553523 0.986389 1.149851 1.169178 0.565621 1.97136 1.380866 1.240291 1.096634 1.162529 0.84862 1.23212 1.023005 0.610749 0.081433 0.909532 0.469582 0.949043 1.190987 1.255664 0.564511 1.981905 1.402271 0.842985 0.869393 0.997614 0.985867 1.001746 1.323309 1.470436 0.589063 0.810399 0.847679 0.988861 0.999817 1.016413 1.326106 1.492318 0.616983 0.773557 0.773858 1.003808 1.151839 1.139104 1.068127 1.220866 0.849333 0.593282 0.586243 1.127316 1.150904 1.16303 0.366632 2.253827 1.408312 0.732655 0.523452 1.047788 1.116812 1.213473 0.318378 2.393188 1.59117 0.848073 0.506995 1.041594 1.142063 1.203463 0.24994 2.359098 1.5905 1.373152 0.850553 0.999719 0.95121 1.199688 1.231792 0.82823 0.221076 1.419522 0.892052 1.179416 1.052447 1.247367 0.655661 0.641737 0.279974 0.468747 -0.367181 6.01972 0.641877 4.04529 0.967607 7.01634 0.29867 17.001105 5.699188 35.450518 11.711025 24.44313 14.700234 3.771605 2.435067 3.540105 2.233417 3.583829 2.176784 2.957079 0.759323 14.544404 10.319157 2.176565 54.278319 27.875295 40.807833 56.430197 3.319423 27.875295 3.32563 4.082335 0.240137 1.937297 78.491048 4.61712 4.893613 54.202689 27.84253 40.77128 56.361578 3.315387 27.84253 3.336465 4.082504 0.240147 1.937339 78.470915 4.615936 4.893356 91.246702 44.545598 62.853055 89.851963 5.28541 44.545598 -2.155505 4.054074 0.238475 1.93035 82.061495 4.827147 4.938097 77.528658 39.609742 57.158833 79.011571 4.647739 39.609742 1.767265 4.07304 0.239591 1.935018 80.47757 4.733975 4.918607 79.462216 40.514404 58.459583 80.824723 4.754395 40.514404 1.73473 4.07262 0.239566 1.934915 80.570235 4.739426 4.919758 80.263412 40.942739 59.104239 81.677561 4.804562 40.942739 1.767288 4.072193 0.239541 1.93481 80.631395 4.743023 4.920516 85.871434 40.534966 56.996657 83.809563 4.929974 40.534966 -4.801502 4.050734 0.238278 1.929526 81.935428 4.819731 4.93656 82.71346 42.000112 60.656053 83.844206 4.932012 42.000112 1.326145 4.071479 0.239499 1.934635 80.846881 4.755699 4.923185 683.315512 26 18 16 4 0 6 10 19 7 0.213531 0.140469 0 0 0 6 0 0 0 0 0 0.142857 0.142857 0.0 0.0 0.0 0.114481 0.351579 0.0 0.0 0.0 0.07496 0.191765 3.054573 0.492799 0.78033 0.201184 1.552098 0.109957 0.381186 0.031742 4.5586 7.249829 10.064438 2.792 3.858356 5.38861 12.844935 7.716162 8.668589 5.950497 4.992919 3.55889 3.072926 1.488549 0.755584 0.428676 0.298917 0.170014 0.110954 0.064707 0.047276 0.028086 10.655534 7.722978 6.997547 4.987914 3.702353 2.708716 1.897595 0.935771 0.626796 0.429054 0.241295 0.142512 0.082275 0.049249 0.029194 0.017656 25.333333 24.787944 17.765364 26.782593 26.137255 26.408 18.869667 28.362636 1.013333 0.991518 0.710615 1.071304 1.04549 1.05632 0.754787 1.134505 257.513446 128.756723 167.138844 257.513446 15.14785 128.756723 0.0 4.112187 0.241893 1.944583 76.444856 4.496756 4.867198 1088.0 111.199634 55.599817 79.41223 111.199634 6.541155 55.599817 4.072137 0.239537 1.934796 81.293713 4.781983 4.928697 0 0 0 0 0 0 0 0 1 0 0 2 0 0 0 0 4 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.01427 0 0 2.149321 0.0 0 0 0.0 -0.512809 0.0 0.0 0 4.931449 0 0 4.922414 0.0 0 0 0.0 0 0.0 0 0 0 0.0 45.683751 0.0 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -7.801843 5.724557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.01427 1.217284 0.237176 4.931449 2.727358 11.633654 -3.732739 5.724557 0.01427 0.932037 -0.424082 4.931449 2.195057 11.208222 -4.069104 5.724557 194 8.414286 0.494958 0.290889 0.237691 0.198076 23.5 1.382353 11.0 0.647059 12.5 0.735294 0.5 0.029412 11.216079 0.659769 3.433986 0.201999 28.577224 1.681013 7.716162 0.453892 17.361145 1.021244 4.282176 0.251893 0.698052 0.041062 0.870052 0.05118 0.0 0.005042 0.791429 1.022689 0.438776 0.696313 0.885034 0.352653 0.095115 -0.257538 0.137655 1.5 0.088235 0.483977 0.230023 0.0 52.1 0.4 5 3 2.307601 3.603856 4.083856 4.323856 4.323856 4.323856 57.690033 90.096405 102.096405 108.096405 108.096405 108.096405 0.496915 0.776048 0.879411 0.931092 0.931092 0.931092 0.457459 0.714428 0.809583 0.857161 0.857161 0.857161 2.336255 1.04 0.56 0.32 0.32 0.32 34.549251 45.216758 49.945798 52.586278 52.586278 52.586278 59.536577 43.121359 36.461579 32.041799 32.041799 32.041799 13.432099 4.280618 2.56 1 1 -2.568211 173.23 103.054947 5.316789 0.0 21.974568 4.722095 0.0 11.60094 12.132734 0.0 17.378711 9.790967 0.0 20.046582 0.0 16.835594 0.0 4.722095 5.138974 9.790967 11.98548 17.155367 0.0 0.0 15.177857 23.504285 20.046582 0.0 0.0 21.923701 5.022633 0.0 0.0 5.687386 0.0 24.942066 22.274194 0.0 6.066367 6.066367 0.0 0.0 10.038883 16.739914 16.835594 47.878808 -0.621142 7.529964 0.237176 0.0 2.149321 0.0 0.01427 -7.801843 0.90856 6.391059 3.301927 1.44225 0.333333 0.5 33.606364 1.976845 18.733426 1.101966 14.872938 0.874879 5.720846 0.33652 6.867426 0.403966 1.777727 0.104572 29 35 45 55 65 53 51 40 33 441 3.258097 4.016383 4.409763 4.947873 5.438351 5.890953 5.887319 5.951537 5.603156 5.789004 7.717435 31.512344 22.417656 2 0 0 0 2 0 0 0 0 0 0 0 1 0 0 0 1 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 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0.055556 -0.3513 61.6364 118.36 135.12 6.5 3.333333 2.125 1.408889 1.145833 0.183673 0.083333 0.0 0.0 0.0 0.361111 0.114943 0.073276 0.056356 0.071615 0.01148 0.027778 0.0 0.0 0.0 0.716557 7 4 0.75 0.428571 206.486367 5.169925 18.0 4.553877 5.407172 6.347389 7.226209 8.165364 9.050993 9.989252 10.877311 11.814976 108.432543 3.610918 0.0 5.030438 0.0 6.637258 0.0 8.331586 0.0 10.070992 50.681192 296.964475 11.878579 460 29 94.0 111.0 7.819444 3.430556 -16.178345 14.433409 1 0 25.138768 2.434783 4.868303 25.138768 1.197084 3.960163 3.849996 0.183333 2.090009 186.781598 8.894362 5.971877 11 11 32 21 0 0 9 11 0 12 2 5 1 0 0 1 0 0 1 340.049383 259.777778 463.111111 383.62963 391.222222 339.666667 439.0 240.666667 160.666667 119.0 143.0 208.0 220.0 203.0 185.0 155.0 129.0 96.0 269.332543 116.032922 314.187243 269.256059 306.30144 248.377058 432.340021 232.768519 178.010802 1406.0 1309.0 1748.0 1956.0 2052.0 1671.0 1725.0 1214.0 996.0 5699.124359 5121.054127 6755.920436 7445.249877 7837.748365 6229.28854 6570.947512 4467.081903 3688.588913 8093.454436 9722.196706 13926.855889 14795.922925 14391.783875 12734.906553 11341.464176 9365.925472 7238.121744 272.370622 273.470482 443.158248 544.989171 570.220886 554.046474 497.937012 409.928646 346.368464 225.5632 229.2521 371.3169 448.5854 470.8423 449.0296 411.0202 335.7021 279.4632 222.3023 223.3078 364.164 439.5582 460.5422 440.5448 405.5479 331.053 274.979 57.155962 66.564455 95.345046 106.78015 100.91016 90.383876 76.894816 66.225003 53.039591 5180.852235 4880.809299 8044.247975 10317.904238 10841.936766 11005.78988 9325.102424 7782.531672 6886.891684 10.626543 7.872054 8.737945 5.81257 5.753268 4.995098 7.701754 5.013889 3.825397 3.71875 4.333333 3.924528 3.333333 2.985294 2.720588 2.719298 2.6875 2.285714 8.416642 3.516149 5.928061 4.079637 4.504433 3.652604 7.584913 4.849344 4.238352 43.9375 39.666667 32.981132 29.636364 30.176471 24.573529 30.263158 25.291667 23.714286 178.097636 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55.513308 28.274096 39.866251 56.388979 4.337614 28.274096 1.034884 3.547857 0.272912 1.528708 51.745658 3.980435 4.208705 54.631486 27.887172 39.239706 55.598519 4.276809 27.887172 1.142857 3.548155 0.272935 1.528792 51.726329 3.978948 4.208331 100.185792 47.928307 73.099208 97.854696 7.527284 47.928307 -4.329177 3.530593 0.271584 1.52383 52.494386 4.03803 4.22307 58.317014 29.504775 41.875882 58.903006 4.531 29.504775 0.692537 3.546831 0.272833 1.528419 51.806516 3.985117 4.20988 343.222868 20 13 12 2 0 6 8 15 5 0.278567 0.321952 0 0 2 5 1 1 0 0 0 0.111111 0.111111 0.0 0.0 0.0 0.083333 0.107038 0.0 0.0 0.0 0.027778 0.025229 1.044331 0.0 0.204124 0.0 0.253004 0.0 0.028146 0.0 1.652848 2.541233 3.48231 0.379729 0.458694 0.492707 9.844935 6.109061 5.581957 3.59833 3.012151 2.158719 1.240883 0.508588 0.757303 0.469928 0.32835 0.189386 0.130963 0.089947 0.068938 0.046235 6.91211 3.582829 2.363508 1.352503 0.872869 0.513454 0.192238 0.06865 0.531701 0.275602 0.13903 0.071184 0.037951 0.021394 0.01068 0.006241 15.5 14.915577 13.755594 20.93008 20.435294 20.76 13.715899 22.291058 0.775 0.745779 0.68778 1.046504 1.021765 1.038 0.685795 1.114553 129.065277 64.532638 96.172434 129.065277 9.928098 64.532638 0.0 3.583436 0.275649 1.538686 49.362589 3.797122 4.161557 414.0 78.325365 39.162683 55.048036 78.325365 6.025028 39.162683 3.550462 0.273112 1.529442 51.823715 3.98644 4.210212 0 0 0 0 0 0 1 0 0 0 0 4 0 0 0 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.200455 0 0.0 0 0 5.808515 0.0 0 0 -1.925417 -0.11787 0.0 0.0 0 0.0 0 0 0.0 0.0 0 0 0.0 0 0.0 0 0 0 0.0 21.053248 4.646898 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.200455 1.57412 -0.561389 0.009259 10.552411 4.646898 1.200455 1.313102 -1.364028 -0.12713 10.500837 4.646898 123 5.833333 0.448718 0.257143 0.342857 0.0 17.25 1.326923 7.75 0.596154 9.5 0.730769 0.5 0.038462 6.568477 0.505267 2.308517 0.177578 17.882244 1.375557 6.109061 0.469928 11.313767 0.87029 3.800544 0.29235 0.305153 0.023473 0.391153 0.030089 0.0 0.051282 0.713333 0.935897 0.433333 0.617949 0.935897 0.28 0.095385 -0.184615 0.0 1.75 0.134615 0.479452 0.234548 0.0 13.04 0.3 4 0 1.512888 3.184184 3.584184 3.984184 4.084184 4.084184 30.257752 63.683674 71.683674 79.683674 81.683674 81.683674 0.350049 0.736751 0.829302 0.921853 0.944991 0.944991 0.325783 0.685677 0.771812 0.857947 0.879481 0.879481 2.80904 1.137744 0.737744 0.337744 0.237744 0.237744 14.190566 31.666741 36.869941 38.373441 38.474241 38.474241 46.564719 29.489951 23.066625 20.912504 20.680311 20.680311 11.076923 5.024221 3.3241 1 1 -1.866933 126.64 74.757053 14.637928 4.794537 0.0 0.0 0.0 12.132734 12.132734 12.487189 5.969305 5.749512 0.0 0.0 0.0 19.432465 0.0 0.0 0.0 6.923737 0.0 29.82892 0.0 5.749512 9.84339 11.938611 4.794537 0.0 17.281726 24.265468 0.0 0.0 0.0 0.0 5.749512 11.938611 11.312963 0.0 0.0 25.122838 6.066367 0.0 4.736863 0.0 14.695602 4.646898 21.053248 10.500837 -0.12713 -1.916157 5.808515 0.0 1.200455 0.0 0.808206 1.437216 3.965406 6.373468 3.147345 0.721125 0.944941 25.252085 1.942468 7.096205 0.545862 18.15588 1.396606 0.0 0.0 7.096205 0.545862 0.0 0.0 17 19 23 24 18 11 7 4 4 153 2.944439 3.449988 3.844814 4.355105 4.756281 4.659895 4.602354 4.342993 3.840795 4.239076 6.541931 22.905551 11.362449 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 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 0.153846 -0.0246 42.0815 66.43 66.43 3.0 1.333333 1.0 0.662222 0.465278 0.08 0.0 0.0 0.0 0.0 0.230769 0.078431 0.0625 0.044148 0.042298 0.013333 0.0 0.0 0.0 0.0 0.47148 6 3 1.0 0.5 161.624251 4.70044 13.0 4.110874 4.890349 5.733341 6.543912 7.390799 8.210396 9.057073 9.880065 10.726193 92.543002 3.295837 0.0 4.553877 0.0 6.003887 0.0 7.551187 0.0 9.151333 43.556121 179.034982 8.951749 246 16 60.0 66.0 5.694444 2.972222 +ABC ABCGG nAcid nBase SpAbs_A SpMax_A SpDiam_A SpAD_A SpMAD_A LogEE_A VE1_A VE2_A VE3_A VR1_A VR2_A VR3_A nAromAtom nAromBond nAtom nHeavyAtom nSpiro nBridgehead nHetero nH nB nC nN nO nS nP nF nCl nBr nI nX ATS0dv ATS1dv ATS2dv ATS3dv ATS4dv ATS5dv ATS6dv ATS7dv ATS8dv ATS0d ATS1d ATS2d ATS3d ATS4d ATS5d ATS6d ATS7d ATS8d ATS0s ATS1s ATS2s ATS3s ATS4s ATS5s ATS6s ATS7s ATS8s ATS0Z ATS1Z ATS2Z ATS3Z ATS4Z ATS5Z ATS6Z ATS7Z ATS8Z ATS0m ATS1m ATS2m ATS3m ATS4m ATS5m ATS6m ATS7m ATS8m ATS0v ATS1v ATS2v ATS3v ATS4v ATS5v ATS6v ATS7v ATS8v ATS0se ATS1se ATS2se ATS3se ATS4se ATS5se ATS6se ATS7se ATS8se ATS0pe ATS1pe ATS2pe ATS3pe ATS4pe ATS5pe ATS6pe ATS7pe ATS8pe ATS0are ATS1are ATS2are ATS3are ATS4are ATS5are ATS6are ATS7are ATS8are ATS0p ATS1p ATS2p ATS3p ATS4p ATS5p ATS6p ATS7p ATS8p ATS0i ATS1i ATS2i ATS3i ATS4i ATS5i ATS6i ATS7i ATS8i AATS0dv AATS1dv AATS2dv AATS3dv AATS4dv AATS5dv AATS6dv AATS7dv AATS8dv AATS0d AATS1d AATS2d AATS3d AATS4d AATS5d AATS6d AATS7d AATS8d AATS0s AATS1s AATS2s AATS3s AATS4s AATS5s AATS6s AATS7s AATS8s AATS0Z AATS1Z AATS2Z AATS3Z AATS4Z AATS5Z AATS6Z AATS7Z AATS8Z AATS0m AATS1m AATS2m AATS3m AATS4m AATS5m AATS6m AATS7m AATS8m AATS0v AATS1v AATS2v AATS3v AATS4v AATS5v AATS6v AATS7v AATS8v AATS0se AATS1se AATS2se AATS3se AATS4se AATS5se AATS6se AATS7se AATS8se AATS0pe AATS1pe AATS2pe AATS3pe AATS4pe AATS5pe AATS6pe AATS7pe AATS8pe AATS0are AATS1are AATS2are AATS3are AATS4are AATS5are AATS6are AATS7are AATS8are AATS0p AATS1p AATS2p AATS3p AATS4p AATS5p AATS6p AATS7p AATS8p AATS0i AATS1i AATS2i AATS3i AATS4i AATS5i AATS6i AATS7i AATS8i ATSC0c ATSC1c ATSC2c ATSC3c ATSC4c ATSC5c ATSC6c ATSC7c ATSC8c ATSC0dv ATSC1dv ATSC2dv ATSC3dv ATSC4dv ATSC5dv ATSC6dv ATSC7dv ATSC8dv ATSC0d ATSC1d ATSC2d ATSC3d ATSC4d ATSC5d ATSC6d ATSC7d ATSC8d ATSC0s ATSC1s ATSC2s ATSC3s ATSC4s ATSC5s ATSC6s ATSC7s ATSC8s ATSC0Z ATSC1Z ATSC2Z ATSC3Z ATSC4Z ATSC5Z ATSC6Z ATSC7Z ATSC8Z ATSC0m ATSC1m ATSC2m ATSC3m ATSC4m ATSC5m ATSC6m ATSC7m ATSC8m ATSC0v ATSC1v ATSC2v ATSC3v ATSC4v ATSC5v ATSC6v ATSC7v ATSC8v ATSC0se ATSC1se ATSC2se ATSC3se ATSC4se ATSC5se ATSC6se ATSC7se ATSC8se ATSC0pe ATSC1pe ATSC2pe ATSC3pe ATSC4pe ATSC5pe ATSC6pe ATSC7pe ATSC8pe ATSC0are ATSC1are ATSC2are ATSC3are ATSC4are ATSC5are ATSC6are ATSC7are ATSC8are ATSC0p ATSC1p ATSC2p ATSC3p ATSC4p ATSC5p ATSC6p ATSC7p ATSC8p ATSC0i ATSC1i ATSC2i ATSC3i ATSC4i ATSC5i ATSC6i ATSC7i ATSC8i AATSC0c AATSC1c AATSC2c AATSC3c AATSC4c AATSC5c AATSC6c AATSC7c AATSC8c AATSC0dv AATSC1dv AATSC2dv AATSC3dv AATSC4dv AATSC5dv AATSC6dv AATSC7dv AATSC8dv AATSC0d AATSC1d AATSC2d AATSC3d AATSC4d AATSC5d AATSC6d AATSC7d AATSC8d AATSC0s AATSC1s AATSC2s AATSC3s AATSC4s AATSC5s AATSC6s AATSC7s AATSC8s AATSC0Z AATSC1Z AATSC2Z AATSC3Z AATSC4Z AATSC5Z AATSC6Z AATSC7Z AATSC8Z AATSC0m AATSC1m AATSC2m AATSC3m AATSC4m AATSC5m AATSC6m AATSC7m AATSC8m AATSC0v AATSC1v AATSC2v AATSC3v AATSC4v AATSC5v AATSC6v AATSC7v AATSC8v AATSC0se AATSC1se AATSC2se AATSC3se AATSC4se AATSC5se AATSC6se AATSC7se AATSC8se AATSC0pe AATSC1pe AATSC2pe AATSC3pe AATSC4pe AATSC5pe AATSC6pe AATSC7pe AATSC8pe AATSC0are AATSC1are AATSC2are AATSC3are AATSC4are AATSC5are AATSC6are AATSC7are AATSC8are AATSC0p AATSC1p AATSC2p AATSC3p AATSC4p AATSC5p AATSC6p AATSC7p AATSC8p AATSC0i AATSC1i AATSC2i AATSC3i AATSC4i AATSC5i AATSC6i AATSC7i AATSC8i MATS1c MATS2c MATS3c MATS4c MATS5c MATS6c MATS7c MATS8c MATS1dv MATS2dv MATS3dv MATS4dv MATS5dv MATS6dv MATS7dv MATS8dv MATS1d MATS2d MATS3d MATS4d MATS5d MATS6d MATS7d MATS8d MATS1s MATS2s MATS3s MATS4s MATS5s MATS6s MATS7s MATS8s MATS1Z MATS2Z MATS3Z MATS4Z MATS5Z MATS6Z MATS7Z MATS8Z MATS1m MATS2m MATS3m MATS4m MATS5m MATS6m MATS7m MATS8m MATS1v MATS2v MATS3v MATS4v MATS5v MATS6v MATS7v MATS8v MATS1se MATS2se MATS3se MATS4se MATS5se MATS6se MATS7se MATS8se MATS1pe MATS2pe MATS3pe MATS4pe MATS5pe MATS6pe MATS7pe MATS8pe MATS1are MATS2are MATS3are MATS4are MATS5are MATS6are MATS7are MATS8are MATS1p MATS2p MATS3p MATS4p MATS5p MATS6p MATS7p MATS8p MATS1i MATS2i MATS3i MATS4i MATS5i MATS6i MATS7i MATS8i GATS1c GATS2c GATS3c GATS4c GATS5c GATS6c GATS7c GATS8c GATS1dv GATS2dv GATS3dv GATS4dv GATS5dv GATS6dv GATS7dv GATS8dv GATS1d GATS2d GATS3d GATS4d GATS5d GATS6d GATS7d GATS8d GATS1s GATS2s GATS3s GATS4s GATS5s GATS6s GATS7s GATS8s GATS1Z GATS2Z GATS3Z GATS4Z GATS5Z GATS6Z GATS7Z GATS8Z GATS1m GATS2m GATS3m GATS4m GATS5m GATS6m GATS7m GATS8m GATS1v GATS2v GATS3v GATS4v GATS5v GATS6v GATS7v GATS8v GATS1se GATS2se GATS3se GATS4se GATS5se GATS6se GATS7se GATS8se GATS1pe GATS2pe GATS3pe GATS4pe GATS5pe GATS6pe GATS7pe GATS8pe GATS1are GATS2are GATS3are GATS4are GATS5are GATS6are GATS7are GATS8are GATS1p GATS2p GATS3p GATS4p GATS5p GATS6p GATS7p GATS8p GATS1i GATS2i GATS3i GATS4i GATS5i GATS6i GATS7i GATS8i BCUTc-1h BCUTc-1l BCUTdv-1h BCUTdv-1l BCUTd-1h BCUTd-1l BCUTs-1h BCUTs-1l BCUTZ-1h BCUTZ-1l BCUTm-1h BCUTm-1l BCUTv-1h BCUTv-1l BCUTse-1h BCUTse-1l BCUTpe-1h BCUTpe-1l BCUTare-1h BCUTare-1l BCUTp-1h BCUTp-1l BCUTi-1h BCUTi-1l BalabanJ SpAbs_DzZ SpMax_DzZ SpDiam_DzZ SpAD_DzZ SpMAD_DzZ LogEE_DzZ SM1_DzZ VE1_DzZ VE2_DzZ VE3_DzZ VR1_DzZ VR2_DzZ VR3_DzZ SpAbs_Dzm SpMax_Dzm SpDiam_Dzm SpAD_Dzm SpMAD_Dzm LogEE_Dzm SM1_Dzm VE1_Dzm VE2_Dzm VE3_Dzm VR1_Dzm VR2_Dzm VR3_Dzm SpAbs_Dzv SpMax_Dzv SpDiam_Dzv SpAD_Dzv SpMAD_Dzv LogEE_Dzv SM1_Dzv VE1_Dzv VE2_Dzv VE3_Dzv VR1_Dzv VR2_Dzv VR3_Dzv SpAbs_Dzse SpMax_Dzse SpDiam_Dzse SpAD_Dzse SpMAD_Dzse LogEE_Dzse SM1_Dzse VE1_Dzse VE2_Dzse VE3_Dzse VR1_Dzse VR2_Dzse VR3_Dzse SpAbs_Dzpe SpMax_Dzpe SpDiam_Dzpe SpAD_Dzpe SpMAD_Dzpe LogEE_Dzpe SM1_Dzpe VE1_Dzpe VE2_Dzpe VE3_Dzpe VR1_Dzpe VR2_Dzpe VR3_Dzpe SpAbs_Dzare SpMax_Dzare SpDiam_Dzare SpAD_Dzare SpMAD_Dzare LogEE_Dzare SM1_Dzare VE1_Dzare VE2_Dzare VE3_Dzare VR1_Dzare VR2_Dzare VR3_Dzare SpAbs_Dzp SpMax_Dzp SpDiam_Dzp SpAD_Dzp SpMAD_Dzp LogEE_Dzp SM1_Dzp VE1_Dzp VE2_Dzp VE3_Dzp VR1_Dzp VR2_Dzp VR3_Dzp SpAbs_Dzi SpMax_Dzi SpDiam_Dzi SpAD_Dzi SpMAD_Dzi LogEE_Dzi SM1_Dzi VE1_Dzi VE2_Dzi VE3_Dzi VR1_Dzi VR2_Dzi VR3_Dzi BertzCT nBonds nBondsO nBondsS nBondsD nBondsT nBondsA nBondsM nBondsKS nBondsKD RNCG RPCG C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 HybRatio FCSP3 Xch-3d Xch-4d Xch-5d Xch-6d Xch-7d Xch-3dv Xch-4dv Xch-5dv Xch-6dv Xch-7dv Xc-3d Xc-4d Xc-5d Xc-6d Xc-3dv Xc-4dv Xc-5dv Xc-6dv Xpc-4d Xpc-5d Xpc-6d Xpc-4dv Xpc-5dv Xpc-6dv Xp-0d Xp-1d Xp-2d Xp-3d Xp-4d Xp-5d Xp-6d Xp-7d AXp-0d AXp-1d AXp-2d AXp-3d AXp-4d AXp-5d AXp-6d AXp-7d Xp-0dv Xp-1dv Xp-2dv Xp-3dv Xp-4dv Xp-5dv Xp-6dv Xp-7dv AXp-0dv AXp-1dv AXp-2dv AXp-3dv AXp-4dv AXp-5dv AXp-6dv AXp-7dv SZ Sm Sv Sse Spe Sare Sp Si MZ Mm Mv Mse Mpe Mare Mp Mi SpAbs_Dt SpMax_Dt SpDiam_Dt SpAD_Dt SpMAD_Dt LogEE_Dt SM1_Dt VE1_Dt VE2_Dt VE3_Dt VR1_Dt VR2_Dt VR3_Dt DetourIndex SpAbs_D SpMax_D SpDiam_D SpAD_D SpMAD_D LogEE_D VE1_D VE2_D VE3_D VR1_D VR2_D VR3_D NsLi NssBe NssssBe NssBH NsssB NssssB NsCH3 NdCH2 NssCH2 NtCH NdsCH NaaCH NsssCH NddC NtsC NdssC NaasC NaaaC NssssC NsNH3 NsNH2 NssNH2 NdNH NssNH NaaNH NtN NsssNH NdsN NaaN NsssN NddsN NaasN NssssN NsOH NdO NssO NaaO NsF NsSiH3 NssSiH2 NsssSiH NssssSi NsPH2 NssPH NsssP NdsssP NsssssP NsSH NdS NssS NaaS NdssS NddssS NsCl NsGeH3 NssGeH2 NsssGeH NssssGe NsAsH2 NssAsH NsssAs NsssdAs NsssssAs NsSeH NdSe NssSe NaaSe NdssSe NddssSe NsBr NsSnH3 NssSnH2 NsssSnH NssssSn NsI NsPbH3 NssPbH2 NsssPbH NssssPb SsLi SssBe SssssBe SssBH SsssB SssssB SsCH3 SdCH2 SssCH2 StCH SdsCH SaaCH SsssCH SddC StsC SdssC SaasC SaaaC SssssC SsNH3 SsNH2 SssNH2 SdNH SssNH SaaNH StN SsssNH SdsN SaaN SsssN SddsN SaasN SssssN SsOH SdO SssO SaaO SsF SsSiH3 SssSiH2 SsssSiH SssssSi SsPH2 SssPH SsssP SdsssP SsssssP SsSH SdS SssS SaaS SdssS SddssS SsCl SsGeH3 SssGeH2 SsssGeH SssssGe SsAsH2 SssAsH SsssAs SsssdAs SsssssAs SsSeH SdSe SssSe SaaSe SdssSe SddssSe SsBr SsSnH3 SssSnH2 SsssSnH SssssSn SsI SsPbH3 SssPbH2 SsssPbH SssssPb MAXsLi MAXssBe MAXssssBe MAXssBH MAXsssB MAXssssB MAXsCH3 MAXdCH2 MAXssCH2 MAXtCH MAXdsCH MAXaaCH MAXsssCH MAXddC MAXtsC MAXdssC MAXaasC MAXaaaC MAXssssC MAXsNH3 MAXsNH2 MAXssNH2 MAXdNH MAXssNH MAXaaNH MAXtN MAXsssNH MAXdsN MAXaaN MAXsssN MAXddsN MAXaasN MAXssssN MAXsOH MAXdO MAXssO MAXaaO MAXsF MAXsSiH3 MAXssSiH2 MAXsssSiH MAXssssSi MAXsPH2 MAXssPH MAXsssP MAXdsssP MAXsssssP MAXsSH MAXdS MAXssS MAXaaS MAXdssS MAXddssS MAXsCl MAXsGeH3 MAXssGeH2 MAXsssGeH MAXssssGe MAXsAsH2 MAXssAsH MAXsssAs MAXsssdAs MAXsssssAs MAXsSeH MAXdSe MAXssSe MAXaaSe MAXdssSe MAXddssSe MAXsBr MAXsSnH3 MAXssSnH2 MAXsssSnH MAXssssSn MAXsI MAXsPbH3 MAXssPbH2 MAXsssPbH MAXssssPb MINsLi MINssBe MINssssBe MINssBH MINsssB MINssssB MINsCH3 MINdCH2 MINssCH2 MINtCH MINdsCH MINaaCH MINsssCH MINddC MINtsC MINdssC MINaasC MINaaaC MINssssC MINsNH3 MINsNH2 MINssNH2 MINdNH MINssNH MINaaNH MINtN MINsssNH MINdsN MINaaN MINsssN MINddsN MINaasN MINssssN MINsOH MINdO MINssO MINaaO MINsF MINsSiH3 MINssSiH2 MINsssSiH MINssssSi MINsPH2 MINssPH MINsssP MINdsssP MINsssssP MINsSH MINdS MINssS MINaaS MINdssS MINddssS MINsCl MINsGeH3 MINssGeH2 MINsssGeH MINssssGe MINsAsH2 MINssAsH MINsssAs MINsssdAs MINsssssAs MINsSeH MINdSe MINssSe MINaaSe MINdssSe MINddssSe MINsBr MINsSnH3 MINssSnH2 MINsssSnH MINssssSn MINsI MINsPbH3 MINssPbH2 MINsssPbH MINssssPb ECIndex ETA_alpha AETA_alpha ETA_shape_p ETA_shape_y ETA_shape_x ETA_beta AETA_beta ETA_beta_s AETA_beta_s ETA_beta_ns AETA_beta_ns ETA_beta_ns_d AETA_beta_ns_d ETA_eta AETA_eta ETA_eta_L AETA_eta_L ETA_eta_R AETA_eta_R ETA_eta_RL AETA_eta_RL ETA_eta_F AETA_eta_F ETA_eta_FL AETA_eta_FL ETA_eta_B AETA_eta_B ETA_eta_BR AETA_eta_BR ETA_dAlpha_A ETA_dAlpha_B ETA_epsilon_1 ETA_epsilon_2 ETA_epsilon_3 ETA_epsilon_4 ETA_epsilon_5 ETA_dEpsilon_A ETA_dEpsilon_B ETA_dEpsilon_C ETA_dEpsilon_D ETA_dBeta AETA_dBeta ETA_psi_1 ETA_dPsi_A ETA_dPsi_B fragCpx fMF nHBAcc nHBDon IC0 IC1 IC2 IC3 IC4 IC5 TIC0 TIC1 TIC2 TIC3 TIC4 TIC5 SIC0 SIC1 SIC2 SIC3 SIC4 SIC5 BIC0 BIC1 BIC2 BIC3 BIC4 BIC5 CIC0 CIC1 CIC2 CIC3 CIC4 CIC5 MIC0 MIC1 MIC2 MIC3 MIC4 MIC5 ZMIC0 ZMIC1 ZMIC2 ZMIC3 ZMIC4 ZMIC5 Kier1 Kier2 Kier3 Lipinski GhoseFilter FilterItLogS VMcGowan LabuteASA PEOE_VSA1 PEOE_VSA2 PEOE_VSA3 PEOE_VSA4 PEOE_VSA5 PEOE_VSA6 PEOE_VSA7 PEOE_VSA8 PEOE_VSA9 PEOE_VSA10 PEOE_VSA11 PEOE_VSA12 PEOE_VSA13 SMR_VSA1 SMR_VSA2 SMR_VSA3 SMR_VSA4 SMR_VSA5 SMR_VSA6 SMR_VSA7 SMR_VSA8 SMR_VSA9 SlogP_VSA1 SlogP_VSA2 SlogP_VSA3 SlogP_VSA4 SlogP_VSA5 SlogP_VSA6 SlogP_VSA7 SlogP_VSA8 SlogP_VSA9 SlogP_VSA10 SlogP_VSA11 EState_VSA1 EState_VSA2 EState_VSA3 EState_VSA4 EState_VSA5 EState_VSA6 EState_VSA7 EState_VSA8 EState_VSA9 EState_VSA10 VSA_EState1 VSA_EState2 VSA_EState3 VSA_EState4 VSA_EState5 VSA_EState6 VSA_EState7 VSA_EState8 VSA_EState9 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 MID AMID MID_h AMID_h MID_C AMID_C MID_N AMID_N MID_O AMID_O MID_X AMID_X MPC2 MPC3 MPC4 MPC5 MPC6 MPC7 MPC8 MPC9 MPC10 TMPC10 piPC1 piPC2 piPC3 piPC4 piPC5 piPC6 piPC7 piPC8 piPC9 piPC10 TpiPC10 apol bpol nRing n3Ring n4Ring n5Ring n6Ring n7Ring n8Ring n9Ring n10Ring n11Ring n12Ring nG12Ring nHRing n3HRing n4HRing n5HRing n6HRing n7HRing n8HRing n9HRing n10HRing n11HRing n12HRing nG12HRing naRing n3aRing n4aRing n5aRing n6aRing n7aRing n8aRing n9aRing n10aRing n11aRing n12aRing nG12aRing naHRing n3aHRing n4aHRing n5aHRing n6aHRing n7aHRing n8aHRing n9aHRing n10aHRing n11aHRing n12aHRing nG12aHRing nARing n3ARing n4ARing n5ARing n6ARing n7ARing n8ARing n9ARing n10ARing n11ARing n12ARing nG12ARing nAHRing n3AHRing n4AHRing n5AHRing n6AHRing n7AHRing n8AHRing n9AHRing n10AHRing n11AHRing n12AHRing nG12AHRing nFRing n4FRing n5FRing n6FRing n7FRing n8FRing n9FRing n10FRing n11FRing n12FRing nG12FRing nFHRing n4FHRing n5FHRing n6FHRing n7FHRing n8FHRing n9FHRing n10FHRing n11FHRing n12FHRing nG12FHRing nFaRing n4FaRing n5FaRing n6FaRing n7FaRing n8FaRing n9FaRing n10FaRing n11FaRing n12FaRing nG12FaRing nFaHRing n4FaHRing n5FaHRing n6FaHRing n7FaHRing n8FaHRing n9FaHRing n10FaHRing n11FaHRing n12FaHRing nG12FaHRing nFARing n4FARing n5FARing n6FARing n7FARing n8FARing n9FARing n10FARing n11FARing n12FARing nG12FARing nFAHRing n4FAHRing n5FAHRing n6FAHRing n7FAHRing n8FAHRing n9FAHRing n10FAHRing n11FAHRing n12FAHRing nG12FAHRing nRot RotRatio SLogP SMR TopoPSA(NO) TopoPSA GGI1 GGI2 GGI3 GGI4 GGI5 GGI6 GGI7 GGI8 GGI9 GGI10 JGI1 JGI2 JGI3 JGI4 JGI5 JGI6 JGI7 JGI8 JGI9 JGI10 JGT10 Diameter Radius TopoShapeIndex PetitjeanIndex Vabc VAdjMat MWC01 MWC02 MWC03 MWC04 MWC05 MWC06 MWC07 MWC08 MWC09 MWC10 TMWC10 SRW02 SRW03 SRW04 SRW05 SRW06 SRW07 SRW08 SRW09 SRW10 TSRW10 MW AMW WPath WPol Zagreb1 Zagreb2 mZagreb1 mZagreb2 SMILES +13.427806 11.797726 0 0 19.655124 2.493535 4.98707 19.655124 1.156184 3.772794 3.787716 0.222807 1.862391 76.744425 4.514378 4.871109 6 6 25 17 0 0 10 8 0 7 3 4 2 0 0 1 0 0 1 272.493827 141.111111 428.111111 341.962963 318.666667 157.407407 313.777778 30.0 0.0 102.0 125.0 185.0 203.0 167.0 118.0 68.0 33.0 14.0 255.882011 65.059156 315.407922 255.087849 298.999057 155.482396 382.010802 102.993827 43.0 1464.0 1424.0 1817.0 2104.0 2080.0 1726.0 1310.0 293.0 62.0 5942.82721 5620.979403 7073.131742 8071.211781 7954.125387 6595.216569 5043.15085 866.662887 121.024512 6506.319327 7977.954903 12112.970315 13744.729736 11991.888248 8503.385774 5766.540006 2501.933885 855.795083 220.106419 221.03221 390.644302 488.447121 497.475247 389.436047 306.30282 178.617212 95.551488 182.5951 183.8662 328.0937 401.3705 410.1002 313.1757 255.3474 144.272 74.228 179.6608 177.9576 322.3049 391.766 401.1518 305.4786 252.5419 144.261 74.668 50.854419 58.642266 87.168092 103.149971 88.596899 66.167261 39.456538 18.515666 7.611557 4125.246083 3899.608252 7059.634735 9060.846594 9251.326072 7531.202093 5616.559366 3595.765567 2181.935071 10.899753 5.42735 9.51358 5.895913 5.590643 3.4219 9.805556 1.5 0.0 4.08 4.807692 4.111111 3.5 2.929825 2.565217 2.125 1.65 1.166667 10.23528 2.502275 7.009065 4.398066 5.245597 3.380052 11.937838 5.149691 3.583333 58.56 54.769231 40.377778 36.275862 36.491228 37.521739 40.9375 14.65 5.166667 237.713088 216.191516 157.180705 139.158824 139.546059 143.374273 157.598464 43.333144 10.085376 260.252773 306.844419 269.177118 236.978099 210.384004 184.856212 180.204375 125.096694 71.316257 8.804257 8.501239 8.680984 8.421502 8.727636 8.466001 9.571963 8.930861 7.962624 7.303804 7.071777 7.290971 6.920181 7.19474 6.808167 7.979606 7.2136 6.185667 7.186432 6.844523 7.162331 6.754586 7.037751 6.640839 7.891934 7.21305 6.222333 2.034177 2.255472 1.937069 1.778448 1.554332 1.438419 1.233017 0.925783 0.634296 165.009843 149.984933 156.880772 156.221493 162.303966 163.721785 175.51748 179.788278 181.827923 0.657307 -0.455292 0.315498 -0.247283 0.151029 -0.552607 0.896636 -0.492691 0.019194 123.111111 -38.691358 61.716049 -29.592593 -55.333333 -35.160494 101.111111 -78.098765 -11.407407 24.56 1.3776 -1.208 -8.0592 0.3632 -10.5504 -3.5968 1.672 5.4112 115.88345 -37.670339 73.334867 -28.97192 -51.917328 -66.091036 124.173594 -58.314198 -19.953777 539.84 74.7264 -106.712 -111.3088 -81.0752 161.4944 -103.2352 -262.712 55.6768 2397.148731 325.495351 -430.75237 -473.129749 -394.41973 670.757108 -432.104703 -1188.798825 249.040883 1159.70392 165.255991 145.096054 -91.752966 -633.903398 -103.749945 -286.753401 -300.564208 198.994542 3.751738 -0.056416 1.44122 -2.432217 -1.196331 -1.212047 4.684773 -3.047763 -0.546528 4.9062 -0.898264 2.22852 -2.533832 -1.498208 -1.929504 6.428312 -4.30418 -0.814568 5.315184 -1.403423 2.968801 -2.646987 -2.030756 -2.394315 7.437632 -4.373787 -0.991976 11.133306 -1.596108 1.474615 -0.535133 -2.023549 -2.890942 -3.424013 -0.184523 2.203077 45.312371 -3.042103 20.89904 -18.246806 -15.386054 -32.47014 11.772087 5.210981 5.893732 0.026292 -0.017511 0.007011 -0.004263 0.00265 -0.012013 0.02802 -0.024635 0.001599 4.924444 -1.488129 1.371468 -0.510217 -0.97076 -0.764359 3.159722 -3.904938 -0.950617 0.9824 0.052985 -0.026844 -0.138952 0.006372 -0.229357 -0.1124 0.0836 0.450933 4.635338 -1.448859 1.629664 -0.499516 -0.91083 -1.436762 3.880425 -2.91571 -1.662815 21.5936 2.874092 -2.371378 -1.919117 -1.422372 3.510748 -3.2261 -13.1356 4.639733 95.885949 12.519052 -9.572275 -8.157409 -6.919644 14.581676 -13.503272 -59.439941 20.753407 46.388157 6.356 3.224357 -1.581948 -11.121112 -2.255434 -8.961044 -15.02821 16.582879 0.15007 -0.00217 0.032027 -0.041935 -0.020988 -0.026349 0.146399 -0.152388 -0.045544 0.196248 -0.034549 0.049523 -0.043687 -0.026284 -0.041946 0.200885 -0.215209 -0.067881 0.212607 -0.053978 0.065973 -0.045638 -0.035627 -0.05205 0.232426 -0.218689 -0.082665 0.445332 -0.061389 0.032769 -0.009226 -0.035501 -0.062847 -0.107 -0.009226 0.18359 1.812495 -0.117004 0.464423 -0.3146 -0.269931 -0.705873 0.367878 0.260549 0.491144 -0.666023 0.266659 -0.162158 0.100776 -0.45691 1.065708 -0.93695 0.060835 -0.302192 0.278502 -0.103609 -0.197131 -0.155217 0.64164 -0.79297 -0.193041 0.053934 -0.027325 -0.141441 0.006486 -0.233466 -0.114414 0.085098 0.459012 -0.312568 0.351574 -0.107763 -0.196497 -0.309958 0.83714 -0.629018 -0.358726 0.133099 -0.109819 -0.088874 -0.06587 0.162583 -0.149401 -0.60831 0.214866 0.130562 -0.09983 -0.085074 -0.072165 0.152073 -0.140826 -0.619903 0.216438 0.137018 0.069508 -0.034102 -0.23974 -0.048621 -0.193175 -0.323967 0.357481 -0.014459 0.213415 -0.279436 -0.139857 -0.175578 0.975542 -1.015451 -0.303486 -0.176046 0.252347 -0.22261 -0.133934 -0.213738 1.023627 -1.096618 -0.345892 -0.253885 0.310306 -0.214657 -0.167573 -0.244819 1.093217 -1.028607 -0.388814 -0.137849 0.073584 -0.020718 -0.079718 -0.141123 -0.240271 -0.020717 0.412253 -0.064554 0.256234 -0.173573 -0.148928 -0.389448 0.202968 0.143752 0.270977 1.716839 0.75105 1.047229 0.809504 1.247586 0.151509 2.166685 0.72982 0.940757 0.553523 0.986389 1.149851 1.169178 0.565621 1.97136 1.380866 1.240291 1.096634 1.162529 0.84862 1.23212 1.023005 0.610749 0.081433 0.909532 0.469582 0.949043 1.190987 1.255664 0.564511 1.981905 1.402271 0.842985 0.869393 0.997614 0.985867 1.001746 1.323309 1.470436 0.589063 0.810399 0.847679 0.988861 0.999817 1.016413 1.326106 1.492318 0.616983 0.773557 0.773858 1.003808 1.151839 1.139104 1.068127 1.220866 0.849333 0.593282 0.586243 1.127316 1.150904 1.16303 0.366632 2.253827 1.408312 0.732655 0.523452 1.047788 1.116812 1.213473 0.318378 2.393188 1.59117 0.848073 0.506995 1.041594 1.142063 1.203463 0.24994 2.359098 1.5905 1.373152 0.850553 0.999719 0.95121 1.199688 1.231792 0.82823 0.221076 1.419522 0.892052 1.179416 1.052447 1.247367 0.655661 0.641737 0.279974 0.468747 -0.367181 6.01972 0.641877 4.04529 0.967607 7.01634 0.29867 17.001105 5.699188 35.450518 11.711025 24.44313 14.700234 3.771605 2.435067 3.540105 2.233417 3.583829 2.176784 2.957079 0.759323 14.544404 10.319157 2.176565 54.278319 27.875295 40.807833 56.430197 3.319423 27.875295 3.32563 4.082335 0.240137 1.937297 78.491048 4.61712 4.893613 54.202689 27.84253 40.77128 56.361578 3.315387 27.84253 3.336465 4.082504 0.240147 1.937339 78.470915 4.615936 4.893356 91.246702 44.545598 62.853055 89.851963 5.28541 44.545598 -2.155505 4.054074 0.238475 1.93035 82.061495 4.827147 4.938097 77.528658 39.609742 57.158833 79.011571 4.647739 39.609742 1.767265 4.07304 0.239591 1.935018 80.47757 4.733975 4.918607 79.462216 40.514404 58.459583 80.824723 4.754395 40.514404 1.73473 4.07262 0.239566 1.934915 80.570235 4.739426 4.919758 80.263412 40.942739 59.104239 81.677561 4.804562 40.942739 1.767288 4.072193 0.239541 1.93481 80.631395 4.743023 4.920516 85.871434 40.534966 56.996657 83.809563 4.929974 40.534966 -4.801502 4.050734 0.238278 1.929526 81.935428 4.819731 4.93656 82.71346 42.000112 60.656053 83.844206 4.932012 42.000112 1.326145 4.071479 0.239499 1.934635 80.846881 4.755699 4.923185 683.315512 26 18 16 4 0 6 10 19 7 0.213531 0.140469 0 0 0 6 0 0 0 0 0 0.142857 0.142857 0.0 0.0 0.0 0.114481 0.351579 0.0 0.0 0.0 0.07496 0.191765 3.054573 0.492799 0.78033 0.201184 1.552098 0.109957 0.381186 0.031742 4.5586 7.249829 10.064438 2.792 3.858356 5.38861 12.844935 7.716162 8.668589 5.950497 4.992919 3.55889 3.072926 1.488549 0.755584 0.428676 0.298917 0.170014 0.110954 0.064707 0.047276 0.028086 10.655534 7.722978 6.997547 4.987914 3.702353 2.708716 1.897595 0.935771 0.626796 0.429054 0.241295 0.142512 0.082275 0.049249 0.029194 0.017656 25.333333 24.787944 17.765364 26.782593 26.137255 26.408 18.869667 28.362636 1.013333 0.991518 0.710615 1.071304 1.04549 1.05632 0.754787 1.134505 111.199634 55.599817 79.41223 111.199634 6.541155 55.599817 4.072137 0.239537 1.934796 81.293713 4.781983 4.928697 0 0 0 0 0 0 0 0 1 0 0 2 0 0 0 0 4 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.01427 0 0 2.149321 0.0 0 0 0.0 -0.512809 0.0 0.0 0 4.931449 0 0 4.922414 0.0 0 0 0.0 0 0.0 0 0 0 0.0 45.683751 0.0 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -7.801843 5.724557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.01427 1.217284 0.237176 4.931449 2.727358 11.633654 -3.732739 5.724557 0.01427 0.932037 -0.424082 4.931449 2.195057 11.208222 -4.069104 5.724557 194 8.414286 0.494958 0.290889 0.237691 0.198076 23.5 1.382353 11.0 0.647059 12.5 0.735294 0.5 0.029412 11.216079 0.659769 3.433986 0.201999 28.577224 1.681013 7.716162 0.453892 17.361145 1.021244 4.282176 0.251893 0.698052 0.041062 0.870052 0.05118 0.0 0.005042 0.791429 1.022689 0.438776 0.696313 0.885034 0.352653 0.095115 -0.257538 0.137655 1.5 0.088235 0.483977 0.230023 0.0 52.1 0.4 5 3 2.307601 3.603856 4.083856 4.323856 4.323856 4.323856 57.690033 90.096405 102.096405 108.096405 108.096405 108.096405 0.496915 0.776048 0.879411 0.931092 0.931092 0.931092 0.457459 0.714428 0.809583 0.857161 0.857161 0.857161 2.336255 1.04 0.56 0.32 0.32 0.32 34.549251 45.216758 49.945798 52.586278 52.586278 52.586278 59.536577 43.121359 36.461579 32.041799 32.041799 32.041799 13.432099 4.280618 2.56 1 1 -2.568211 173.23 103.054947 5.316789 0.0 21.974568 4.722095 0.0 11.60094 12.132734 0.0 17.378711 9.790967 0.0 20.046582 0.0 16.835594 0.0 4.722095 5.138974 9.790967 11.98548 17.155367 0.0 0.0 15.177857 23.504285 20.046582 0.0 0.0 21.923701 5.022633 0.0 0.0 5.687386 0.0 24.942066 22.274194 0.0 6.066367 6.066367 0.0 0.0 10.038883 16.739914 16.835594 47.878808 -0.621142 7.529964 0.237176 0.0 2.149321 0.0 0.01427 -7.801843 0.90856 6.391059 3.301927 1.44225 0.333333 0.5 33.606364 1.976845 18.733426 1.101966 14.872938 0.874879 5.720846 0.33652 6.867426 0.403966 1.777727 0.104572 29 35 45 55 65 53 51 40 33 441 3.258097 4.016383 4.409763 4.947873 5.438351 5.890953 5.887319 5.951537 5.603156 5.789004 7.717435 31.512344 22.417656 2 0 0 0 2 0 0 0 0 0 0 0 1 0 0 0 1 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 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0.055556 -0.3513 61.6364 118.36 135.12 6.5 3.333333 2.125 1.408889 1.145833 0.183673 0.083333 0.0 0.0 0.0 0.361111 0.114943 0.073276 0.056356 0.071615 0.01148 0.027778 0.0 0.0 0.0 0.716557 7 4 0.75 0.428571 206.486367 5.169925 18.0 4.553877 5.407172 6.347389 7.226209 8.165364 9.050993 9.989252 10.877311 11.814976 108.432543 3.610918 0.0 5.030438 0.0 6.637258 0.0 8.331586 0.0 10.070992 50.681192 296.964475 11.878579 460 29 94.0 111.0 7.819444 3.430556 NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O +16.178345 14.433409 1 0 25.138768 2.434783 4.868303 25.138768 1.197084 3.960163 3.849996 0.183333 2.090009 186.781598 8.894362 5.971877 11 11 32 21 0 0 9 11 0 12 2 5 1 0 0 1 0 0 1 340.049383 259.777778 463.111111 383.62963 391.222222 339.666667 439.0 240.666667 160.666667 119.0 143.0 208.0 220.0 203.0 185.0 155.0 129.0 96.0 269.332543 116.032922 314.187243 269.256059 306.30144 248.377058 432.340021 232.768519 178.010802 1406.0 1309.0 1748.0 1956.0 2052.0 1671.0 1725.0 1214.0 996.0 5699.124359 5121.054127 6755.920436 7445.249877 7837.748365 6229.28854 6570.947512 4467.081903 3688.588913 8093.454436 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