windows-x86_64.indigo-inchi.dll Maven / Gradle / Ivy

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H?`????????LGRPAAmolecule tgroups: GENDATSUPSRUMULMONMERCOPCROMODGRACOMMIXFORANYfalsetrueH??-????+?@?0.????,?@?@,????.?molecule sgroups: Unknown SGroup type = %sSgroup with index %d is not foundSgroup index %d or type %d wrongSG_TYPESG_CLASSSG_LABELSG_DISPLAY_OPTIONSG_BRACKET_STYLESG_DATASG_DATA_NAMESG_DATA_TYPESG_DATA_DESCRIPTIONSG_DATA_DISPLAYSG_DATA_LOCATIONSG_DATA_TAGSG_QUERY_CODESG_QUERY_OPERSG_PARENTSG_CHILDSG_ATOMSSG_BONDSunsupported condition property: %sUnknown or incomaptible value Sgroup property: %ddetachedattachedrelativeabsoluteinvalid string position??po?8??q? ??p???????P??o?????????q???????H?p????????q?p?????@?Pp??+????8?Pq?p-???????p?-????(?Pn?`/??'?` ?? ?p????????????????????????????????????q?????????????????????????????????????????????????????????????????????????????????????????????????????????????0n?????q??q??q??q?`??n????????`?????????????p??????????????????????????????????????????????(?????????????8??????PEPTIDECHEMLINKERAlBrCx???????molecule: casting to molecule is invalidcasting to query molecule is invalidinvalid connectivity given: %dgetSingleAllowedRGroup(): multiple r-groups defined on atom #%dgetSingleAllowedRGroup(): no r-groups defined on atom #%dattachment point order %d is out of rangeattachment point order %d no allowed (should start from 1)The group is wrong typeThe group is already collapsed or invalidInvalid mapping in MultipleGroup::collapse/SNonWrong template structure was found (base SGroup is not Superatom type)unexpected branchcycle number not foundtransformTGroupToSGroup(): wrong template structure found (no base SGroup detected)transformTGroupToSGroup(): wrong template structure found (more then one base SGroup detected)transformTGroupToSGroup(): wrong template structure found (base SGroup is not Superatom type)[#7]-[#6]-[#6]=O_createSGroupFromFragment(): wrong template structure found (no base SGroup detected)_createSGroupFromFragment(): wrong template structure found (more then one base SGroup detected)_createSGroupFromFragment(): wrong template structure found (base SGroup is not Superatom type)internal: edge is not mappedgetBondDirection2(): can not find bondR%dNOTtransformHELMtoSGroups: inconsistent number of R-sites and R-groupstransformHELMtoSGroups: atoms for base S-group are not foundOinternal error: attachment point was not foundremove(): key not foundat(): key not foundinsert(): key already presentremove(): invalid index %d with span %d (size=%d)?????MbP???????????????H ??????? ??????P!???????!??%???'] out of bounds 'parse error: character [x"??????#??????parse error: codec expects padded input string but padding was invalid?#?@%??D?pR??=??>??Q?`>?U?	?	?	??F?0$??$?D?R?C	?p>?Q?P>??T? F?	?	?+	?scanner: readIntFix(): digits = %dreadIntFix(%d): invalid number representation: "%s"Line length is too long. Probably the file format is not correct.%dreadInt(): error parsing %sreadUnsigned(): no digitsreadFloat(): error parsingreadWord(): end of streamreadFloatFix(): error parsingreadFloatFix(): garbage after the numberappendLine(): end of streamnull filenamerbcan't open file %s. Error: %sFileScanner::read() errorskip() passes after end of filereadChar() passes after end of fileincorrect parameters in BufferScanner constructorBufferScanner::read() errorskip() passes after end of buffercan not seek from end: buffer is unlimitedsize = %d, offset = %d after seek()readByte(): end of buffer>?456789:;<=	

 !"#$%&'()*+,-./0123invalid number of symbols in last base64 block: found 1, expected 2 or 3??$@?string pool: Internal error: size == -1 && str == 0properties map: internal error with propertiesremove(): key %s not foundat(): key %s not foundfilter: can not hide() without initAll() or initNone()not implementeduninitializedunknown filter type %d?%??????????$??????????$? ?????q??%??????graph: can't have loop-edge on vertex %dalready have edge between vertices %d and %dmakeSubgraph(): repeated vertex #%d_mergeWithSubgraph: edge %d maps to (%d, %d)makeEdgeSubgraph(): repeated vertex #%dcan not _clone_KeepIndices into a non-empty graph_clone_KeepIndices: unexpected vertex index_clone_KeepIndices: internal_clone_KeepIndices: unexpected edge index??????????BOLDITALICSUPERSCRIPTSUBSCRIPTmetadata storage: object #%d already setX&???????&??????h'???????'??????x(??????)??????allene stereo: internal: zero vector lengthzero bond lengthcheckSub() subst[0] not mappedcheckSub() subst[2] not mappedmarkBonds(): internal: edge not foundno bond can be marked{?G?z???)??????*??????h+???????+???????*?0C?x,??????INDIGO_CIP_DESC????????????????cis-trans: restoreSubstituents(): not a cis-trans bondcan't sort restored substituentsinternal error in _fillAtomExplicitHydrogensInternal error in MoleculeCisTrans::getMappingParitySign: mapping is invalidbond #%d has stereo-care flag, but is not cis-trans bondbond flipping attempt for nonexisting bond. Cannot flip bond if all substituents are presentis RingTransBond(): not a ring bond givenunexpected: have not found ring substutientBond %d is not a cis-trans bondVertex %d has not been found near bond %d{?G?z??????????-?0??molecule rgroups: stereocenters: !????zero bond length near atom %d%d hydrogens near stereocenter %dinternal error: can not find opposite bond near atom %dstereo types of the opposite bonds mismatch near atom %dstereo types of non-opposite bonds match near atom %ddirections of neighbor stereo bonds match near atom %ddirections of opposite stereo bonds do not match near atom %done bond up, one bond down -- indefinite case near atom %dall 3 bonds up near stereoatom %dall 3 bonds down near stereoatom %ddegenerate case for 3 bonds near stereoatom %dhave hydrogen(s) besides implicit hydrogen near stereocenter %ddegenerate case -- bonds overlapangle between bonds is too smalldegenerate triangleIsPyramidMappingRigid: size = %dunmapped non-hydrogen atom (atom number %d)cannot map pyramidstereocenter index is invalidstereocenter (%d) pyramid must have at least 3 atomscannot unfold hydrogens for stereocenter without implicit hydrogensBad bond flipping. Stereocenter pyramid is already fullrestorePyramid(): stereocenter has more than 4 neighborsrestorePyramid(): extra hydrogenmoveImplicitHydrogenToEnd(): no implicit hydrogenmoveElementToEnd(): internal errorCannot remove atoms form sterecenter with implicit hydrogen. Stereocenter should be removedSpecified atom %d wasn't found in the stereopyramido?:d;??????-DT?!@?7??o??????????????????x-?p????О??????(.?p??P.???????q???????.??????q?П???P/???p??????????output: wbab+file write error in write()error writing to standard output?/?p??DFS walk: you can not specify both vertex_ranks and vertex_classesinternal: removing vertex from stackelement: HHeLiBeBCNFNeNaMgSiPSClArKCaScTiVCrMnFeCoNiCuZnGaGeAsSeKrRbSrYZrNbMoTcRuRhPdAgCdInSnSbTeIXeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaWReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaUNpPuAmCmBkCfEsFmMdNoLrRfDbSgBhHsMtDsRgCnNhFlMcLvTsOgfromString(): element %s not supportedbad element number: %dbad valence on %s having %d drawn bonds, charge %d, and %d radical electronsdefault isotope is not set on element #%dgetRelativeIsotopicMass: isotope (%s, %d) not foundouterElements are currently filled only for elements up to lantanoidsinvalid array subscript??!??Mbp?+?v??O???`+????t???@???@?z??`?t???Q????-???=
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?l@`?l@@?l@)?l@?:?l@?H?l@`?l@??l@??l@ '?l@?/?l@?5?l@?D?l@@\?l@?%?l@@)?l@`)?l@ 9?l@?;?l@?Q?l@R?l@t?l@@u?l@@0m@?7m@ 8m@ ?o@?wp@?~p@`p@@?p@ ?p@??p@`?p@??p@@?p@ ?p@??p@?p@?p@??!p@@?!p@ ?!p@@?!p@?!p@??1p@?1p@??1p@?1p@??1p@`?Ap@??Ap@`?Ap@?Ap@ ?Qp@?Qp@??Qp@`?ap@@?ap@@?ap@@?qp@?qp@ ?p@??p@`??p@?p@)?p@? ?p@@5q@?jBq@???q@???q@ ??q@???q@`r@?r@TCr@Pr@`r@??.A	

	H0???`???'?0??? ?p?????`?????0?????????????????????`??P??P??p?????@??p?????@?????`?? ?????`???????????????`??????? ??@?????????????????0?????@????@?????0??p?????q????@???q?_mergeWithSubmolecule: internalsetBondOrder(): keep_connectivity must be used only with aromatic bondssetTemplateAtomClass(): atom #%d is not a template atomsetTemplateAtomSeqid(): atom #%d is not a template atomsetTemplateAtomSeqName(): atom #%d is not a template atomsetTemplateAtomTemplateIndex(): atom #%d is not a template atomsetTemplateAtomDisplayOption(): atom #%d is not a template atomgetImplicitH() does not work on pseudo-atomsgetImplicitH() does not work on R-sitesgetImplicitH() does not work on template atomsinternal: unsure connectivity on an aliphatic atomcannot calculate implicit hydrogens on aromatic %s, charge %d, degree %d, %d radical electronsexplicit valence %d specified on %s, but %d bonds are drawncan not calculate valence on %s, charge %d, connectivity %d_getImplicitHForConnectivity(): internalgetAtomValence() does not work on pseudo-atomsgetAtomValence() does not work on template atomsgetAtomValence() does not work on R-sitescan not calculate valence of %s (%d aromatic bonds, min connectivity %d, charge %d)getAtomRadical() does not work on pseudo-atomsgetAtomRadical() does not work on R-sitesgetAtomRadical() does not work on template atoms%s-++%d-%dsingledoubletriplearomaticgetPseudoAtom(): atom #%d is not a pseudoatompseudoatom string is zerogetTemplateAtom(): atom #%d is not a template atomtemplate atom string is zerogetTemplateAtomClass(): atom #%d is not a template atomgetTemplateAtomTemplateIndex(): atom #%d is not a template atomgetTemplateAtomSeqid(): atom #%d is not a template atomgetTemplateAtomDisplayOption(): atom #%d is not a template atomgetRSiteBits(): atom #%d is not an r-sitesetRSiteBits(): atom #%d is not an r-siteallowRGroupOnRSite(): atom #%d is not an r-siteallowRGroupOnRSite(): rgroup number %d is invalid??ư>-DT?!	@embedding enumerator: embedding enumerator timeout: no subgraphsubgraph not setinternal error: query atom %d is unexpected in addPairinternal error: node1_parent == -1_current_node2_parent < 0Graph decomposer: *?1??\?h1??Z?????????????????q?X2?`Y??????P????????0???2??Y?p??@??0?????Џ??q?X3?\??3?`\??0?p[?????'?` ?0??P????????????а?P??@??Џ????????`	????0?????????P??P??????????????????p??`??p?????Џ?@??????????????0????????p???? ?????p??@????`??????	?????t?`??b?p?????p??;,!%+di%daA^%d$()H%dhh%dX%ds%ds*rb%drb*uv%dr%dUnrecognized constraint type %d@@Wrong chirality value %d.Wrong TH chirality value %d@TH%dWrong AL chirality value %d@AL%dWrong SP chirality value %d@SP%dWrong TB chirality value %d@TB%dWrong OH chirality value %d@OH%dWrong chirality type value %d./?\?!@Unexpected bond type: %d#%d%c%d@:%d+0fragment_smarts has unexpectedly gone$(%s)x0$([*,#1]=,#,:[*,#1])D%d*:%dUnknown atom attribute %d &  | !(order = %dringchaingetPseudoAtom() applied to something that is not a pseudo-atomgetTemplateAtom() applied to something that is not a template atomQueryMolecule::getTemplatesMap not implementedQueryMolecule::getTemplateAtomDirectionsMap not implementedquery atom: bad type: %dsureValueInv(OP_NONE) not implementedpossibleValueInv(OP_NONE) not implementedpossibleValuePairInv(OP_NONE) not implementedsureValueBelongsInv(OP_NONE) not implementedallowRGroupOnRSite(): atom #%d does not seem to be an r-siteWrong atom type %dunknown bond type: %dlist too long	
	
"	#"#	#5#$56$56U5??????molecule substructure matcher: query not setno querycannot do 3D match without XYZ in the query?5??#	???????H4?`#	?0??Х?unexpected 'fragment' constraintempty fragmentbad query atom type: %dbad query bond type: %dunsupported number of attachment points (%d)more than two attachment pointsnumber of attachment points must be equal to R-group site degreeRGroup atom has wrong number of attachment pointsInternal or rgroup query file error!no objectcreate(): already have object???=molecule exact substructure matcher: ?5??????bad castdAAMODAAMODdAAXLINKAAXLINKdAAD-AminoAcidDNARNAMODDNAMODRNAXLINKDNAXLINKRNASUGARBASEPHOSPHATEdAdeCytGuaGUraThyTRibRdRibdRmRibmPipAlaArgAsnAspDCysGlnGluEGlyHisIleLeuLLysMetMPheProSerThrTrpTyrValSecPylp7???	???????? ?P!?!?invalid stoi argumentstoi argument out of range8???	?x8??	??8???	?x9? ?	??9???	?x:???	??:???	?x;??	?x<???	??;???	?SMILES loader: ,;:|{}chirality on atom %d makes no senseunexpected: subst[1] = -1unexpected: subst[3] = -1too many bonds for chiral atom %donly %d bonds for chiral atom %dimplicit hydrogen not allowed with %d neighbor atomschirality not possible on atom #%dcolon expected after 'w%c'colon expected after 'a'colon expected after 'o'colon expected after '&'unsupported radical number: %dcolon expected after radical numberend of input while reading $...$ blockonly %d atoms found in pseudo-atoms $...$ blockextra ';' in pseudo-atoms $...$ block_R,;_AP_p_ecolon expected after '%c' identifierexpected comma after X coordinateexpected comma after Y coordinateexpected ';' after coordinatesexpected ')' after coordinatesexpected 'a' or 'b' after 'h', got '%c'colon expected after 'h%c''rb' is allowed only within queriescolon expected after 'rb' identifiercolon expected after 'rb:n'colon expected after 'Sg'colon expected after 'Sg:n'gencolon expected after 'Sg:%s'unexpected 'Sg' %sUnsupported Sg type:,|Data S-group coord errorhthheuS-group bracket orientation format errorcolon expected after 'RG'end of input while reading RG block}LOGend of input while reading LOG block.}'u' is allowed only within queriescolon expected after 'u' identifier's' is allowed only within queriescolon expected after 's' identifiercolon expected after 's:n'atom %d is not a stereocenterhierarchical component-level grouping is not allowedprobably misplaced '('unexpected ')'-=#:@!;,&~?/\cycle %d: closing bond direction does not match pending bond directioncycle %d: closing bond description %.*s does not match pending bond description %s'[' without a ']'unexpected end of inputcycle %d not closedpolymer not closedunclosed curly bracenested polymers not allowedmisplaced polymer endingatom without a labelprobably pending bond %d not closedinternal: polymer start not foundinternal: polymer end not foundinternal: unknown bond going from sgroup';' is allowed only with smarts_mode queries',' is allowed only with smarts_mode queries'&' is allowed only with smarts_mode queries'!' is allowed only with smarts_mode queriesSpecificiation of both cis- and trans- bond restriction is not supported yet.'~' any bond is allowed only for queries'@' ring bond is allowed only for queriesCharacter #%d is unexpected during bond parsingempty atom?';' is allowed only for query molecules with smarts_mode',' is allowed only for query molecules with smarts_mode'&' is allowed only for query molecules with smarts_modeError: '[' without corrsponding ']''$' must be followed by '('$( notation can be used only with smarts_modeesfoglrsgutcm'A' specifier is allowed only for query moleculesbuhenafgbsy'D' specifier is allowed only for query molecules'X' specifier is allowed only for query moleculesUnknown group %d'#%d' atom representation allowed only for query molecules#num notation can be used only with smarts_modehrvxastiqwunrecognized lowercase symbol: %c^(TH|AL)([1-2])THAL^SP([1-3])(TB([1-9]|1[0-9]|20)|OH([1-9]|1\d|2\d|30))(?!\d)@? can be used only with smarts_mode'a' specifier is allowed only for query moleculesinvalid character within atom description: '%c''h' specifier is allowed only for query molecules'r' specifier is allowed only for query molecules'v' specifier is allowed only for query molecules'x' specifier is allowed only for query moleculesignorable AAM numbers are allowed only for queriestwo element labels for one atomring repeating units not supportedcycle number %d is not allowedvector too long()$^.*+?[]|\-{},:=!

x=???	??<?p?	??c??c?d?d?d?(d?H4d?@d? lO?Ld?Pd?Xd?dd?pd?|d??d??d??d???d??d??d??d?H?d??d?H?d??d??d?e???e?e??alnumalnumalphaalphablankblankcntrlcntrlddigitdigitgraphgraphlowerlowerprintprintpunctpunctspacespacessupperupperwwxdigitxdigit?????????????????????=??????spanning tree: markAllEdgesInCycles(): no path?>?????????????????????Nullable: cyclic array: Dynamic bitset: obj: ptr array: ptr pool: queue: ̼?+?7?5LZW encoder: @??c?automorphism search: automorphism search timeout: both vertex rank and vertex compare callbacks specifiedinternal: bad command %dinternal error?cb_compare_mapped = 0(intenal error) target cell cannot be foundInternal error: edge must existsswap(): invalid index %d (size=%d)@@???????@??????PA???????A??????`B???????B??????Molecule automorphism search: Molecule automorphism search timeout: mol_auto.first_searchmol_auto.final_searchPossible cis-trans check allowed only for non cis-trans bondsinternal error: this should be checked in AutomorphismSearchinternal: stereocenter types mismatchinternal: stereocenter sizes mismatchInternal error: stereocenters state must be know here????0H??????molfile saver: pC??#??????0???????????????????????P???????????@D?|#???.0 internal: wanted mrv_implicit sgroup but got otherinternal: wanted data sgroup but got other$MDL  REV  1 %02d%02d%02d%02d%02d$MOL$HDR$END HDR$CTABM  LOG  1 %3d %3d %3d  M  END$END CTAB$RGP%4d$END RGP$END MOL20003000autounknown format mode: %s, supported values: 2000, 3000, autounknown format mode: %d3D2D  -INDIGO-%02d%02d%02d%02d%02d%s%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d V3000%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d V2000M  V30 M  V30 BEGIN CTABM  V30 COUNTS %d %d %d 0 0M  V30 BEGIN ATOM%d R#AHQHXHMHmolfile 3000: can not save atom %d because of unsupported query feature %s %d CHG=%d HCOUNT=%d HCOUNT=-1 RAD=%d CFG=%d MASS=%d VAL=%d VAL=-1 INVRET=%d EXACHG=%d RGROUPS=(%d %d ATTCHORD=(%d %d %d CLASS=%s SEQID=%d %d %s ATTCHPT=%d UNSAT=1 SUBST=%d RBCNT=%dM  V30 END ATOMM  V30 BEGIN BONDunrepresentable query bond%d %d %d %d CFG=1 CFG=2 CFG=3 RXCTR=%d TOPO=%dM  V30 END BONDM  V30 BEGIN COLLECTIONMDLV30/STEABS ATOMS=(MDLV30/STEREL%d ATOMS=(MDLV30/STERAC%d ATOMS=(MDLV30/HILITE BONDS=(%dMDLV30/HILITE ATOMS=(%dM  V30 END COLLECTIONM  V30 BEGIN SGROUP CSTATE=(4 %d %f %f %f) LABEL="%s" LABEL=%s ESTATE=E SAP=(3 %d %d %s) NATREPLACE=%s FIELDNAME=" FIELDINFO= QUERYTYPE= QUERYOP= FIELDDISP=" FIELDDATA="%.*s" CONNECT=HH CONNECT=HT CONNECT=EU PATOMS=(%d MULT=%dM  V30 END SGROUPM  V30 END CTABM  V30 BEGIN TEMPLATEM  V30 END TEMPLATE%d %s %d ATOMS=(%d CBONDS=(%d XBONDS=(%d SUBTYPE=ALT SUBTYPE=RAN SUBTYPE=BLO PARENT=%d BRKXYZ=(9 %f %f %f %f %f %f %f %f %f) BRKTYP=PAREN>%d<%d%d-%dM  V30 BEGIN RGROUP %dRLOGIC %d %d M  V30 END RGROUPTEMPLATE %d %s/AA/X//%s//%s COMMENT=%sinternal: template atom is not supported in V2000 formatinternal: atom number = -1, but qmol == 0%10.4f%10.4f%10.4f %c%c%c%2d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3dunrepresentable query bond: %s%3d%3d%3d%3d%3d%3d%3dM  CHG%3d %3d %3dM  RAD%3dM  ISO%3dM  UNS%3dM  SUB%3dM  RBC%3dinternal: atom list not recognizedinternal: atom list size is zeroM  ALS %3d%3d %c %c%c  A  %3dM  MRV SMA %3u [%s]M  STY%3d %3d %sM  SPL%3dM  SLB%3dM  SCN%3d %3d HH HT EU M  SAL %3d%3d %3dM  SBL %3d%3dM  SMT %3d "%s"M  SMT %3d %sM  SCL %3d %sM  SBV %3d %3d %9.4f %9.4fM  SDS EXP  1 %3dM  SAP %3d%3d %3d %3d %.*sM  SDT %3d M  SDD %3d M  SED SCD %3d M  SPA %3d%3dM  SMT %3d %d
M  SDI %3d  4 %9.4f %9.4f %9.4f %9.4f
M  SBT  1 %3d %3d
M  SST  1 %3d ALT
M  SST  1 %3d RAN
M  SST  1 %3d BLO
M  RGP%3dM  AAL %3d%3dM  APO%3d%10.4f%10.4f    %c%c%c   ALL  1    %c  %1d     %3d  1    %c  %1d  ??'7??8Internal error. Edges are not adjust??u?????@8??H?:Ah???Q?@=
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W@л?ף?@?Q8?0????X@?????A??\?AP??33A???????=
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A@???@???ff@0??ff&A???)\?@??ff?@p??@???=????@P???e@???33?@0??ffA?????Y@?????@p??33?@?????????@
ף<0?????@ף?>????CA ???zA??Q???????? ??R?A????@0??33A??????@???ff&AP?????@????(A`???z?@?????EA@??33CA??????@0??ff?@???????33?@0??ףA?????A??????p????@???̬@x????@=
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?C@?p?????q=?@???@????l@(???̌?H???QTAh??p@???)\#A??????@?z@????G%A???ף A????XA?Q?????G@P????8???YA?????`Aff??h??33A???)\A???q=AR?^????ף?@(??H?
@????H???@h??R?FA?????MAff??h???G?@??i@????pA??? ??ff:A?????1A???
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A(?????@?(?@X??ffnA8???p?@H?:@??????@???=???fff@???{>@?G@0????y@H?@x????l@????̌?????QTA??p@P??)\#A?????<@????G%A ??ף A????;@?pm@?????@ף??(????DA)\?=`???G@????????YAP???U@????Q?@?????qA8??33Ap??)\A???xA??AH?:?@????iA333????ף?@?????????L=@??R?@??>?????YA????@??`@ff6@H??xA???R?FA???ffbA???Q?@?????A????z?@P@`??)\A????pA???0?ff^A??ff:A??=
A\?@p????1A???(?@@???IA???CA????AA???<0??z4@?p}??????@)\?@????A??@ ?ff??p???!@q=????
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?p?????0J??-
?P??Х?(K???????K??????Molecule Pka Model: Unsupported pKa model: %dpKa model can't used with atom : %sMolecule Ionizer: queue is full?B??????Molecule Standardizer: This option is not available for QueryMolecule objectAtoms coordinates are not definedThis option is available only for QueryMolecule objectThis option is not used for IndigoAtoms coordinates are not defined or too few atomsNot implemented yetThis option is available only for QueryMolecule object?????L???
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?P??dearomatization: non-unique dearomatization: Dearomatizations::addGroupDearomatization: unable to add dearomatizationDearomatizations::addGroupHeteroAtomsState: unable to add heteroatoms stateDearomatization storage: Dearomatization groups: Dearomatization matcher: DearomatizationMatcher::fixBond: internal errorDearomatizationMatcher::fixBond: internal error #2DearomatizationMatcher::_prepareGroup: internal errorDearomatization is not uniqueDearomatization is not unique. Cannot restore hydrogens.?N?@??O???(P?p??P???(Q????Q???(R????R?0?(S????S???(T????T???8U????U??HV????V???XW???W???molecule 3d constraints: build on submolecule: unknown feature %dmolecule 3d constraints checker: point-by-distance: degenerate casepoint-by-percentage: degenerate casecentroid: have %d pointsbest fit line: only %d pointsunknown constraint type %dangle by points: degerenateangle by lines: degerenateangle by planes: degerenatedihedral angle: degenerate axisdihedral angle: degenerateget angle: bad constraint type %dget distance: bad constraint type %d?????ư>embeddings storage: Edge should be mappedAromaticityMatcher: bond has already been fixed with another state(AromaticityMatcher::match) target edge wasn't found(AromaticityMatcher::match) query edge wasn't foundOnly bond with order and topology constraints are supportedPi-system matcher: Electrons number must be evenUnsupported atom charge specifiedpi-system must be initialized hereUnsupported bond order specified (can be single or triple)Unsupported bond order specified (can be double or triple)edge rotation matcher: cb_get_xyz not specifiederror calling RotationVecVec()???????????graph affine matcher: cb_get_xyz not setmolecule exact matcher: ????????????NONEELEMASSTEFRAALLzero pointer passed to parseConditions()internal error on token readingparseConditions(): unknown token %s?X?0??`X????biconnected_decomposer: vertex %d is not articulation pointPY???????q?transform3f: ???????I?LZW dictionary: unexpected bit code sizegetPrefix(): not initializedgetChar(): not initialized?Y??????Profiling system: |c|5c|5c|Name	Statistics					Session statistics				
|l|ccccc|ccccc|	total	count	avg.	st.dev.	max	total	count	avg.	st.dev.	max
|l|rrrrr|rrrrr|%s		
-	0			%0.2fs	%0.0lf	%0.1fms	%0.1lfms	%0.1fms%0.0lf	%0.0lf	%0.1f	%0.1lf	%0.0lf?CzD????`Z???????Z??????p[???????[???????\??????]???????]??????sequence_layout: deque too long??????̿Vec2f: ?????@?7??-DT?!	?molfile loader: V2000     V3000bad molfile version : %sInternal error in MolfileLoader::_getElement: len = %d > 3Empty atom label'AH' label is allowed only for queries'X' label is allowed only for queries'XH' label is allowed only for queries'Q' label is allowed only for queries'QH' label is allowed only for queries'M' label is allowed only for queries'MH' label is allowed only for queriesatom lists are allowed only for queriesisotope number not allowed on pseudo-atomsonly a query can have H count valueonly a query can have stereo care boxbond topology is allowed only for queries'single or double' bonds are allowed only for queries'single or aromatic' bonds are allowed only for queries'double or aromatic' bonds are allowed only for queries'any' bonds are allowed only for queriesunknown number for bond stereo: %dENDALSatom list: can not read element #%datom list: invalid element '%c%c%c%c''A' inside atom list, if present, must be single'Q' inside atom list, if present, must be singleCHGRADISOSUBsubstitution counts are allowed only for queriesinvalid SUB value: %dRBCring bond count is allowed only for queriesring bond count = %d makes no senseUNSunaturated atoms are allowed only for queries$3D3D features are allowed only for queries3D feature unexpectedAALRGPAPOSTYSPLSBTSSTALTRANBLOSALSBLSDISDTSDDSEDSCDSMTSCLSBVSDSEXPSPASAPSCNHHHTEUUndefined Sgroup connectivity: '%s'Unexpected end of M SCNMRVSMASMARTS notation allowed only for query moleculesexpected 1 atom in SMARTS expression, got %d'any' atoms are allowed only for queriesinvalid points amount in M $3D-4 featureinvalid points amount in M $3D-5 featureinvalid amount of points for centroid: %dunknown 3D feature in createFromMolfile: %dSMMX:classstereo type specified for atom #%d, but the bond directions does not say that it is a stereocenterdirection of bond #%d makes no sense$END $END MOLerror reading CTAB block headerM  V30 COUNTS error reading COUNTS line%d %d %d %d %derror parsing COUNTS lineError reading ATOM block header [atom list is allowed only for queriesbad word: %s,]CLASSSEQID'Q' atom is allowed only for queries'QH' atom is allowed only for queries'A' atom is allowed only for queries'AH' atom is allowed only for queries'X' atom is allowed only for queries'XH' atom is allowed only for queries'M' atom is allowed only for queries'MH' atom is allowed only for queries=CFGMASSVALHCOUNTH count is allowed only for queriesinvalid HCOUNT value: %dSTBOXINVRETEXACHGSUBSTsubstitution count is allowed only for queriesinvalid SUBST value: %dUNSATunsaturation flag is allowed only for queriesRBCNTinvalid RBCNT value: %dRGROUPSATTCHPTATTCHORD )SEQNAMEunsupported property of CTAB3000: %sError reading ATOM block footerError reading BOND block headerunknown bond CFG=%d for the bond order %dunknown bond CFG=%dstereo care box is allowed only for queriesTOPObond topology setting is allowed only for queriesRXCTRENDPTSATTACHDISPunsupported property of CTAB3000 (in BOND block): %sError reading BOND block footerCOLLECTION block has already been parsedSGROUP block has already been parsedM  V30 LINKNODElink nodes are not supported yet (%s)error reading CTAB block footer: %sEND SGROUPM  V30 DEFAULTEND COLLECTIONMDLV30/STERACMDLV30/STERELMDLV30/STEABSMDLV30/HILITE =ATOMSBONDSunknown highlighted object: %sempty pseudo-atomerror reading multi-string in CTAB v3000M  V30 BEGIN RGROUPcan not read rgroup indexRLOGICError reading RGROUP blockunexpected string in rgroup: %sXBONDSCBONDSPATOMSSUBTYPEMULTPARENTBRKTYPBRACKETPARENBRKXYZBRKXYZ number is %d (must be 9)CONNECTFIELDNAMEFIELDINFOFIELDDISPFIELDDATAQUERYTYPEQUERYOPLABELNATREPLACEESTATECSTATECSTATE number is %d (must be 4)SAP number is %d (must be 3)END TEMPLATETEMPLATEcan not read template index /COMMENTunexpected string in template: %s?f@^??????SDF loader: ?^???P??P??graph perfect matching: reset: internal errorsetEdgeMatching: internal errorprocessPath: invalid alternating path?76????>Electron localizer: Atoms with d-obitals used are not supportedInvalid atomInternal error in localizeInternal algorithm error in _branchOnLonepairsInternal algorithm error in _branchOnLonepairs #2Internal algorithm error in _branchOnConnectivityOnly single, double and triple bonds are supportedBond has already been fixedInternal error while fixing atomBond wasn't fixedCan't unfix atom that wasn't fixedSuch call sequence wasn't expected?^?`j?0w?@u?????smart table output: H_?P?????q?p??P??З??^??q??????p??07??8??e?layout_graph_smart: @@$tI$t????0??LO?TO?`O???$@Y@@?@??@j?@??.A?cA?חAe??A _?B?vH7B??mB@?0?B?ļ?B4&?kC??7y?AC?؅W4vC?Ngm??C=?`?X?C@??x?DP????KD??M???D?J??-?D???yCx?D?(,*? E52???TE???qىE?/?'?E!????1?Eꌠ9Y>)F$???_Fn????F??F"??F|????F?M?raB3G? y??hGiWC??G??*???GJ??H?\??)c=H?7?]rHa???x??Hy??ֲ?HL}?Y??I?\C?kFI?3T?|I\???'??Isȡ?1??I?:?~^J?d~?QJ???v?a?J0}?G??J>n?ll??J?????$KA?j?ZK?=P?1P?KM?Z>d?KW`??M}?Km?n??/LD?????cL??^?L?p?u?L?af?irM????O8Mr????bnMG?9???Mz??)??M??:Ft?
Nd??ȋBN=??ֺ.wN9??i??N?C????N???u??O??I?LLO?֯?O????O[??п??O????E!P/'?%?UP_??Q???P?6???PbD???P{U?[*QmU??x`Q?*4V??Qz5??߼?Ql?X?R??.??4R9??mr"iR?Y)	k?Rعe??R$N(???S?a򮌮>S}W?-sSO\??]??Sc??bu??Sp?]	?T%L9??hGT.????B}T}Ô%?I?T\??n??Tsq???U?F???QU?`??R?U?xӫ?U?+d?p?U?5=??%VN??=@[V?ҟ&?V???G0J?V=:?Y???Vf$???0W??&s?dW?????W????)>?W?]3s?MXk5?!a9X?B?i?oX?)?8?ӣX*4?????X5AHx?Y?(-??\CY?r??%4xY??v/A?Y??i???Y????ZO????MZ20?Hw?Z~$|7?Z?-[b??Z??XC}"[?;/???V[?
;?C-?[???SJ??[= ??\?[M??"4?+\0IΕ?2a\|?A?H?\[R???\ysK?p?]WP?M?4]m?H?=j]Į]-?f?]u?8W??]a?m?	^?|M$D@^??`-Ut^??x??^W?UH?^??P.5?_[??y?pH_r?]??~_'?:???_?_	k???_???EW?`?R??V?R`?'?.?N?`??(:W"?`?Y?v5?`??o%??&a???.?s\ax}??5ȑa?\?,C:?a4?????a??z?]1b????eb???"?b? ?_S??b???7?2cϢ?ER:c???k??pc2g?Fx??c?@BXV??c?h)?5,d???tC7Ddx?0REydV?fY??d66????dC?C?u?esTN??Ne????G?e??1e?eax~Z??e=????"fβ?̈Wf??_??j?f?????b?f8?j???f?D?}?,g?J#???ag??Z?q?g?$???gwWӈhה?,?5h
:?7?ekhHD?b??hZս??g?h?J?zg?
i?N???@iZb???ti?:?
? ?i?D?h?T?iV?B?ij?kz??IjsYH ?j?7-4?j
??8??jL??%k0V(??wSk?k21U?k???j?k*do^??k5=6~?'l???]?]l??8????l???@?4?l7???#?l#s?:V!2m?OBɫ?fm?㒻T?mp?;5???m±!n?r-3?;n?g??RJqn???眥n?a?}!?n,}???ov?k*:Eo???bzo=$qE}?o?m͖??o\Ȁ??p?9}?UPpC??D? ?pT??&)?p?4?os?p??%?#qVA1/?XqkY?????q??z?42?q܍???qS?r?-r??C??br?????n?r?1??{J?r_|s?Ns?v[?0?6s?Tr??ls?t?"??sRy??X?s??W??t???quAtztU??ut????G?tc??2??t?XSTv/N???g?v?azj???v}??+??vZ?/?v?(wp??-T_w&2??b?w?~?Ù:?w\??4@I?w??!??2x??T):?gx?0?????xg^Jp5|?x?\?By?3t??p}??G??ff??'????????`?!??@?I@?I@?K@
?#???L????corrupted borderborder division by non-boundary vertexG???ѸMorgan code does not calculated yet.xb??????c???????c??????d???????d??????_assignRelativeCoordinates_assignFirstCycleSeparating layout component in cycle
G??>fff?@?z???@?????????? e????@
??e?>??	?f??>??	?blockstextinlineStyleRangesoffsetlengthstyleCUSTOM_FONT_SIZE_?f?P=??	?g??=??	?XLINKmolecule json loader: rootnodes$reftypemoleculergroupmonomerUnknows node type: %sUnsupported node for moleculetemplatesidconnectionsisotopeattachmentPointsrg-label$refsattachmentOrderattachmentAtomattachmentIdinvalid refs: %satom-listatom-list is allowed only for queriesnotListelements%s inside atom list, if present, must be singleinvalid atom type: %slabel'%s' label is allowed only for querieschargeexplicitValenceradicalselectedringBondCountsubstitutionCounthCountimplicitHCountWrong value for implicitHCount: %dinvRetunsaturatedAtomexactChangeFlagmappingstereoLabellocationaliascipqueryPropertiescustomQueryaromaticityaliphaticWrong value for aromaticity.ringMembershipringSizeconnectivitychiralityclockwiseanticlockwiseWrong value for chirality.queryProperties is allowed only for queriesatomscustomQuery is allowed only for queriesWrong bond atoms countstereotopologycenterentityTypeitemsbondsxyzqueryComponentmulsubscriptnameexpandedAttachment atom in a superatom is mandatory. Check input ket-fileleavingAtomfieldNamefieldDatafieldTypequeryTypequeryOpdataDetachedplacementdisplaytagdisplayedCharsInvalid sgroup type %skeyvalueidtAliasesbasemodificationsendpoint5endpoint3classclassHELMfullNamenaturalAnalogGroup monomer template %s(id=%s) contains IDT alias without base.leavingGroupnaturalAnalogShorthighlightsgroupsstereoFlagPositionpropertiesExpected atoms block not foundfragmentsmonomerTemplatemonomerGroupTemplateseqidpositiontemplateIdconnectionTypehydrogenendpoint1endpoint2monomerIdattachmentPointIdmoleculeIdatomIdmolInvalid endpointNot a molecule. Found %d arrows.open-anglefilled-trianglefilled-bowdashed-open-anglefailedboth-ends-filled-triangleequilibrium-filled-half-bowequilibrium-filled-triangleequilibrium-open-angleunbalanced-equilibrium-filled-half-bowunbalanced-equilibrium-large-filled-half-bowunbalanced-equilibrium-open-half-angleunbalanced-equilibrium-filled-half-triangleelliptical-arc-arrow-filled-bowelliptical-arc-arrow-filled-triangleelliptical-arc-arrow-open-angleelliptical-arc-arrow-open-half-anglesimpleObjectdatamodeellipserectanglelineUnknown simple object mode:%sposcontentarrowheightplus,/skew symmetric network: both directions arcs are not supportedinconsistent skew-symmetric network stateinvalid edge passed in getArcType methodcapacity can't be negativeSkewSymmetricFlowFinder: algorithm error: delta should be positivearc values are not in boundssymmetry arc values are not the sameinternal vertex divergence must be zerosource and sink Divergence must be zero in sumlayout_pattern_holder: incorrect atom order in the pattern '%s'incorrect outline order in the pattern '%s'aw00196.molbig_semicube.molbtb12419.molcd00846.molcomplexring1.molcomplexring2.molcomplexring3.molcomplexring4.molcomplexring5.molcomplexring6.molcomplexring7.molhighvalence.molkrabe.molkrabe2.mols13133.molsphere.molsphere2.molsphere_mod1.molsuperstar.molMolecule layout has been cancelled: %stoo small edgeInternal error: cannot find a fixed component with fixed verticesInternal error: cannot find nontrivial component-C??6?@?@FDFz??=?g????h?`???h????12-Crown-4.mol
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1293.mol
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13-Crown-4.mol
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14-Crown-4.mol
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15-Crown-5.mol
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16-Crown-5.mol
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17-Crown-5.mol
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18-Crown-6.mol
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20-Crown-6.mol
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21-Crown-7.mol
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24-Crown-8.mol
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27-Crown-9.mol
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30-Crown-10.mol
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complexring6.mol
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complexring7.mol
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cube.mol
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M  END

sphere_mod1.mol
  Marvin  06090921502D          

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M  END

superstar.mol
  Mrv0541 03181119032D          

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M  END

layout.find-patternlayout.init-patterns??L>??????????????????molecule_layout_macrocycles_lattice: Cannot find pathtriangle_lattice: answer_field: _p?0v?+2?>???>?
??es-8R?????@@??@@A????????molecule_layout: ???>??*??333333ӿ??????????i??????rconvertAPFromHELM: prefix 'R' not found in :?i?0?????q? j???????j???????Q?>?h㈵??>333?4@ A?A?B ????I?????-???(?r@?@??metalayout: average bond length is too smallpath enumerator timeout: refinement: ???J`Psp0	?
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d$	??D	?\	?S|<	?l,	??L	?R?#r2	?b"	??B	?Z	?Cz:	?j*	?
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?M	?S?#s3	?c#	??C	?[	?C{;	?k+	??K	?W@3w7	?g'	??G	?	_	?c?	?o/	??O	?`Psp0	?
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?M	?S?#s3	?c#	??C	?[	?C{;	?k+	??K	?W@3w7	?g'	??G	?	_	?c?	?o/	??O	?A@! 	?@?a`10
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