Henrys-2019-iMac1:IUPAC-FAIRSpec-main hrzepa$ java -jar IFDExtractor.jar IFD-extract-HR.json ./procter siteNew file:/Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/IFDExtractor.jar!/org/iupac/fairdata/common/ifd.properties IFDConst: 84 properties file:/Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/IFDExtractor.jar!/org/iupac/fairdata/contrib/fairspec/fairspec.properties IFDConst: 169 properties ! IFDVendorPluginI vendorPlugin class com.integratedgraphics.ifd.vendor.bruker.BrukerIFDVendorPlugin registered ! IFDVendorPluginI vendorPlugin com.integratedgraphics.ifd.vendor.bruker.BrukerIFDVendorPlugin active ! IFDVendorPluginI vendorPlugin class com.integratedgraphics.ifd.vendor.jcamp.JCAMPDXIFDVendorPlugin registered ! IFDVendorPluginI vendorPlugin com.integratedgraphics.ifd.vendor.jcamp.JCAMPDXIFDVendorPlugin active ! IFDVendorPluginI vendorPlugin class com.integratedgraphics.ifd.vendor.jeol.JeolIFDVendorPlugin registered ! IFDVendorPluginI vendorPlugin com.integratedgraphics.ifd.vendor.jeol.JeolIFDVendorPlugin active ! IFDVendorPluginI vendorPlugin class com.integratedgraphics.ifd.vendor.mestrelab.MestrelabIFDVendorPlugin registered ! IFDVendorPluginI vendorPlugin com.integratedgraphics.ifd.vendor.mestrelab.MestrelabIFDVendorPlugin active ! IFDVendorPluginI vendorPlugin class com.integratedgraphics.ifd.vendor.varian.VarianIFDVendorPlugin registered ! IFDVendorPluginI vendorPlugin com.integratedgraphics.ifd.vendor.varian.VarianIFDVendorPlugin active [IFD-extract-HR.json, ./procter, siteNew] java.io.FileNotFoundException: siteNew/extractor.log (No such file or directory) at java.io.FileOutputStream.open0(Native Method) at java.io.FileOutputStream.open(FileOutputStream.java:270) at java.io.FileOutputStream.(FileOutputStream.java:213) at java.io.FileOutputStream.(FileOutputStream.java:133) at org.iupac.fairdata.contrib.fairspec.FAIRSpecUtilities.setLogging(FAIRSpecUtilities.java:136) at org.iupac.fairdata.contrib.fairspec.FAIRSpecUtilities.setLogging(FAIRSpecUtilities.java:120) at com.integratedgraphics.extractor.IFDExtractor.runExtraction(IFDExtractor.java:175) at com.integratedgraphics.extractor.IFDExtractor.main(IFDExtractor.java:356) !Extractor ifdExtractScriptFile= /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/IFD-extract-HR.json localsourceArchive = /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter targetDir = /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew !Extracting /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/IFD-extract-HR.json !IFD.property.findingaid.id = icl_procter2025.02.15 !IFD.property.collectionset.source_data_uri = ./Procter/ !FAIRSpec.extractor.flag.association.byid = true !FAIRSpec.extractor.flags = FAIRSpecUtilities.processXLS ="A1" s="18" t="s">5 FAIRSpecUtilities.processXLS ="B1" s="6" t="s">4 FAIRSpecUtilities.processXLS ="C1" s="6" t="s">174 FAIRSpecUtilities.processXLS ="D1" s="6" t="s">175 FAIRSpecUtilities.processXLS ="E1" s="17" t="s">176 FAIRSpecUtilities.processXLS ="F1" s="8" t="s">177 FAIRSpecUtilities.processXLS ="A2" s="13" t="s">6 FAIRSpecUtilities.processXLS ="B2" s="7" t="s">26 FAIRSpecUtilities.processXLS ="C2" s="7" t="s">69 FAIRSpecUtilities.processXLS ="D2" s="7" t="s">70 FAIRSpecUtilities.processXLS ="A3" s="16" t="s">7 FAIRSpecUtilities.processXLS ="B3" s="7" t="s">27 FAIRSpecUtilities.processXLS ="C3" s="7" t="s">71 FAIRSpecUtilities.processXLS ="D3" s="7" t="s">72 FAIRSpecUtilities.processXLS ="F3" s="9" t="s">73 FAIRSpecUtilities.processXLS ="A4" s="13" t="s">8 FAIRSpecUtilities.processXLS ="B4" s="20" t="s">24 FAIRSpecUtilities.processXLS ="C4" s="7" t="s">74 FAIRSpecUtilities.processXLS ="D4" s="7" t="s">75 FAIRSpecUtilities.processXLS ="F4" s="9" t="s">76 FAIRSpecUtilities.processXLS ="A5" s="16" t="s">9 FAIRSpecUtilities.processXLS ="B5" s="7" t="s">25 FAIRSpecUtilities.processXLS ="C5" s="7" t="s">42 FAIRSpecUtilities.processXLS ="D5" s="7" t="s">77 FAIRSpecUtilities.processXLS ="A6" s="13" t="s">10 FAIRSpecUtilities.processXLS ="B6" s="7" t="s">28 FAIRSpecUtilities.processXLS ="C6" s="7" t="s">78 FAIRSpecUtilities.processXLS ="D6" s="7" t="s">79 FAIRSpecUtilities.processXLS ="B7" s="5" t="s">29 FAIRSpecUtilities.processXLS ="C7" s="7" t="s">80 FAIRSpecUtilities.processXLS ="D7" s="7" t="s">81 FAIRSpecUtilities.processXLS ="B8" s="5" t="s">30 FAIRSpecUtilities.processXLS ="C8" s="7" t="s">82 FAIRSpecUtilities.processXLS ="D8" s="7" t="s">83 FAIRSpecUtilities.processXLS ="B9" s="5" t="s">31 FAIRSpecUtilities.processXLS ="C9" s="7" t="s">84 FAIRSpecUtilities.processXLS ="D9" s="7" t="s">85 FAIRSpecUtilities.processXLS ="B10" s="5" t="s">32 FAIRSpecUtilities.processXLS ="C10" s="9" t="s">86 FAIRSpecUtilities.processXLS ="D10" s="9" t="s">87 FAIRSpecUtilities.processXLS ="B11" s="5" t="s">33 FAIRSpecUtilities.processXLS ="C11" s="7" t="s">88 FAIRSpecUtilities.processXLS ="D11" s="7" t="s">89 FAIRSpecUtilities.processXLS ="B12" s="5" t="s">34 FAIRSpecUtilities.processXLS ="C12" s="7" t="s">90 FAIRSpecUtilities.processXLS ="D12" s="7" t="s">91 FAIRSpecUtilities.processXLS ="B13" s="5" t="s">35 FAIRSpecUtilities.processXLS ="C13" s="7" t="s">92 FAIRSpecUtilities.processXLS ="D13" s="7" t="s">93 FAIRSpecUtilities.processXLS ="B14" s="5" t="s">36 FAIRSpecUtilities.processXLS ="C14" s="7" t="s">94 FAIRSpecUtilities.processXLS ="D14" s="7" t="s">95 FAIRSpecUtilities.processXLS ="B15" s="5" t="s">37 FAIRSpecUtilities.processXLS ="C15" s="7" t="s">96 FAIRSpecUtilities.processXLS ="D15" s="7" t="s">97 FAIRSpecUtilities.processXLS ="B16" s="5" t="s">38 FAIRSpecUtilities.processXLS ="C16" s="7" t="s">98 FAIRSpecUtilities.processXLS ="D16" s="7" t="s">99 FAIRSpecUtilities.processXLS ="B17" s="7" t="s">39 FAIRSpecUtilities.processXLS ="C17" s="7" t="s">100 FAIRSpecUtilities.processXLS ="D17" s="7" t="s">101 FAIRSpecUtilities.processXLS ="F17" s="7" t="s">102 FAIRSpecUtilities.processXLS ="B18" s="7" t="s">40 FAIRSpecUtilities.processXLS ="C18" s="7" t="s">103 FAIRSpecUtilities.processXLS ="D18" s="7" t="s">104 FAIRSpecUtilities.processXLS ="B19" s="7" t="s">41 FAIRSpecUtilities.processXLS ="C19" s="7" t="s">105 FAIRSpecUtilities.processXLS ="D19" s="7" t="s">106 FAIRSpecUtilities.processXLS ="B20" s="7" t="s">42 FAIRSpecUtilities.processXLS ="C20" s="7" t="s">107 FAIRSpecUtilities.processXLS ="D20" s="7" t="s">108 FAIRSpecUtilities.processXLS ="B21" s="7" t="s">43 FAIRSpecUtilities.processXLS ="C21" s="7" t="s">109 FAIRSpecUtilities.processXLS ="D21" s="7" t="s">110 FAIRSpecUtilities.processXLS ="F21" s="9" t="s">111 FAIRSpecUtilities.processXLS ="B22" s="7" t="s">44 FAIRSpecUtilities.processXLS ="C22" s="7" t="s">112 FAIRSpecUtilities.processXLS ="D22" s="7" t="s">113 FAIRSpecUtilities.processXLS ="B23" s="7" t="s">45 FAIRSpecUtilities.processXLS ="C23" s="7" t="s">114 FAIRSpecUtilities.processXLS ="D23" s="7" t="s">115 FAIRSpecUtilities.processXLS ="B24" s="7" t="s">46 FAIRSpecUtilities.processXLS ="C24" s="7" t="s">117 FAIRSpecUtilities.processXLS ="D24" s="7" t="s">116 FAIRSpecUtilities.processXLS ="B25" s="7" t="s">47 FAIRSpecUtilities.processXLS ="C25" s="7" t="s">118 FAIRSpecUtilities.processXLS ="D25" s="7" t="s">119 FAIRSpecUtilities.processXLS ="B26" s="7" t="s">48 FAIRSpecUtilities.processXLS ="C26" s="9" t="s">120 FAIRSpecUtilities.processXLS ="D26" s="7" t="s">121 FAIRSpecUtilities.processXLS ="B27" s="7" t="s">49 FAIRSpecUtilities.processXLS ="C27" s="9" t="s">122 FAIRSpecUtilities.processXLS ="D27" s="7" t="s">123 FAIRSpecUtilities.processXLS ="B28" s="7" t="s">50 FAIRSpecUtilities.processXLS ="C28" s="7" t="s">124 FAIRSpecUtilities.processXLS ="D28" s="7" t="s">125 FAIRSpecUtilities.processXLS ="B29" s="7" t="s">51 FAIRSpecUtilities.processXLS ="C29" s="7" t="s">126 FAIRSpecUtilities.processXLS ="D29" s="7" t="s">127 FAIRSpecUtilities.processXLS ="B30" s="7" t="s">52 FAIRSpecUtilities.processXLS ="C30" s="9" t="s">128 FAIRSpecUtilities.processXLS ="D30" s="7" t="s">129 FAIRSpecUtilities.processXLS ="B31" s="7" t="s">53 FAIRSpecUtilities.processXLS ="C31" s="9" t="s">130 FAIRSpecUtilities.processXLS ="D31" s="20" t="s">131 FAIRSpecUtilities.processXLS ="B32" s="7" t="s">54 FAIRSpecUtilities.processXLS ="C32" s="9" t="s">132 FAIRSpecUtilities.processXLS ="D32" s="7" t="s">133 FAIRSpecUtilities.processXLS ="B33" s="5" t="s">55 FAIRSpecUtilities.processXLS ="C33" s="9" t="s">134 FAIRSpecUtilities.processXLS ="D33" s="7" t="s">135 FAIRSpecUtilities.processXLS ="B34" s="7" t="s">56 FAIRSpecUtilities.processXLS ="C34" s="9" t="s">136 FAIRSpecUtilities.processXLS ="D34" s="7" t="s">137 FAIRSpecUtilities.processXLS ="B35" s="7" t="s">57 FAIRSpecUtilities.processXLS ="C35" s="9" t="s">138 FAIRSpecUtilities.processXLS ="D35" s="7" t="s">139 FAIRSpecUtilities.processXLS ="A36" s="3" t="s">11 FAIRSpecUtilities.processXLS ="B36" s="7" t="s">58 FAIRSpecUtilities.processXLS ="C36" s="9" t="s">140 FAIRSpecUtilities.processXLS ="D36" s="7" t="s">141 FAIRSpecUtilities.processXLS ="E36" s="7" t="s">142 FAIRSpecUtilities.processXLS ="F36" s="7" t="s">143 FAIRSpecUtilities.processXLS ="A37" s="4" t="s">12 FAIRSpecUtilities.processXLS ="B37" s="7" t="s">59 FAIRSpecUtilities.processXLS ="C37" s="7" t="s">144 FAIRSpecUtilities.processXLS ="D37" s="7" t="s">145 FAIRSpecUtilities.processXLS ="E37" s="7" t="s">146 FAIRSpecUtilities.processXLS ="F37" s="7" t="s">147 FAIRSpecUtilities.processXLS ="A38" s="3" t="s">13 FAIRSpecUtilities.processXLS ="B38" s="7" t="s">60 FAIRSpecUtilities.processXLS ="C38" s="7" t="s">148 FAIRSpecUtilities.processXLS ="D38" s="7" t="s">149 FAIRSpecUtilities.processXLS ="E38" s="7" t="s">150 FAIRSpecUtilities.processXLS ="A39" s="4" t="s">14 FAIRSpecUtilities.processXLS ="B39" s="7" t="s">61 FAIRSpecUtilities.processXLS ="C39" s="21" t="s">151 FAIRSpecUtilities.processXLS ="D39" s="7" t="s">152 FAIRSpecUtilities.processXLS ="E39" s="7" t="s">153 FAIRSpecUtilities.processXLS ="F39" s="7" t="s">154 FAIRSpecUtilities.processXLS ="A40" s="3" t="s">15 FAIRSpecUtilities.processXLS ="B40" s="7" t="s">62 FAIRSpecUtilities.processXLS ="C40" s="21" t="s">155 FAIRSpecUtilities.processXLS ="D40" s="7" t="s">156 FAIRSpecUtilities.processXLS ="E40" s="7" t="s">157 FAIRSpecUtilities.processXLS ="A41" s="4" t="s">16 FAIRSpecUtilities.processXLS ="B41" s="7" t="s">63 FAIRSpecUtilities.processXLS ="D41" s="7" t="s">158 FAIRSpecUtilities.processXLS ="E41" s="7" t="s">159 FAIRSpecUtilities.processXLS ="F41" s="7" t="s">160 FAIRSpecUtilities.processXLS ="A42" s="11" t="s">17 FAIRSpecUtilities.processXLS ="B42" s="7" t="s">64 FAIRSpecUtilities.processXLS ="C42" s="9" t="s">161 FAIRSpecUtilities.processXLS ="E42" s="7" t="s">162 FAIRSpecUtilities.processXLS ="A43" s="11" t="s">18 FAIRSpecUtilities.processXLS ="B43" s="7" t="s">65 FAIRSpecUtilities.processXLS ="C43" s="9" t="s">163 FAIRSpecUtilities.processXLS ="D43" s="7" t="s">164 FAIRSpecUtilities.processXLS ="E43" s="7" t="s">165 FAIRSpecUtilities.processXLS ="A44" s="11" t="s">19 FAIRSpecUtilities.processXLS ="B44" s="7" t="s">66 FAIRSpecUtilities.processXLS ="C44" s="9" t="s">166 FAIRSpecUtilities.processXLS ="D44" s="7" t="s">167 FAIRSpecUtilities.processXLS ="E44" s="7" t="s">168 FAIRSpecUtilities.processXLS ="A45" s="10" t="s">20 FAIRSpecUtilities.processXLS ="B45" s="7" t="s">67 FAIRSpecUtilities.processXLS ="C45" s="9" t="s">169 FAIRSpecUtilities.processXLS ="E45" s="7" t="s">170 FAIRSpecUtilities.processXLS ="A46" s="19" t="s">21 FAIRSpecUtilities.processXLS ="B46" s="9" t="s">68 FAIRSpecUtilities.processXLS ="C46" s="9" t="s">171 FAIRSpecUtilities.processXLS ="D46" s="9" t="s">172 FAIRSpecUtilities.processXLS ="E46" s="7" t="s">173 FAIRSpecUtilities.processXLS ="A48" s="7" t="s">22 FAIRSpecUtilities.processXLS ="A49" s="7" t="s">23 !cmpd = {compound=IFD.property.fairspec.compound.id::*} !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.cdxml::/**/{IFD.property.structure.id::*}.cdxml} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?:[^|/]+/)*(?[^|/]+)\Q.cdxml\E)$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.mol::/**/{IFD.property.structure.id::*}.mol} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?:[^|/]+/)*(?[^|/]+)\Q.mol\E)$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.png::/**/{IFD.property.structure.id::*}.png} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?:[^|/]+/)*(?[^|/]+)\Q.png\E)$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.cif::/**/{IFD.property.structure.id::*.cif}} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?:[^|/]+/)*(?[^|/]+\Q.cif\E))$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.cml::/{IFD.property.structure.id::-comp/*}/*.cml} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?\k\Q-comp/\E[^|/]+)\Q/\E[^|/]+\Q.cml\E)$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.comp.input::/{IFD.property.dataobject.id::-comp/*/*/*}.gjf} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?\k\Q-comp/\E[^|/]+\Q/\E[^|/]+\Q/\E[^|/]+)\Q.gjf\E)$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.comp.output::/{IFD.property.dataobject.id::-comp/*/*/*}.fchk} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?\k\Q-comp/\E[^|/]+\Q/\E[^|/]+\Q/\E[^|/]+)\Q.fchk\E)$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.comp.output::/{IFD.property.dataobject.id::-comp/*/*/*}.log} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?\k\Q-comp/\E[^|/]+\Q/\E[^|/]+\Q/\E[^|/]+)\Q.log\E)$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.ir.document::/{IFD.property.dataobject.id::*-IR}/*.pdf} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?[^|/]+\Q-IR\E)\Q/\E[^|/]+\Q.pdf\E)$ !FAIRSpec.extractor.object = *-*/{compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.mnova}} !Extractor.ObjectParser pattern: ^([^|/-]+(?:\Q-\E[^|/-]+)+)\Q/\E(?[^|/]+)\Q/\E[^|/]+\Q/\E(?(?[^|/]+\Q.mnova\E))$ !FAIRSpec.extractor.object = *-*/{compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.jdx}} !Extractor.ObjectParser pattern: ^([^|/-]+(?:\Q-\E[^|/-]+)+)\Q/\E(?[^|/]+)\Q/\E[^|/]+\Q/\E(?(?[^|/]+\Q.jdx\E))$ !FAIRSpec.extractor.object = *-*/{compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.zip}} !Extractor.ObjectParser pattern: ^([^|/-]+(?:\Q-\E[^|/-]+)+)\Q/\E(?[^|/]+)\Q/\E[^|/]+\Q/\E(?(?[^|/]+\Q.zip\E))$ !FAIRSpec.extractor.object = *-*/{compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.pdf}} !Extractor.ObjectParser pattern: ^([^|/-]+(?:\Q-\E[^|/-]+)+)\Q/\E(?[^|/]+)\Q/\E[^|/]+\Q/\E(?(?[^|/]+\Q.pdf\E))$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.mnova}} !Extractor.ObjectParser pattern: ^(?[^|/]+)\Q/\E[^|/]+\Q/\E(?(?[^|/]+\Q.mnova\E))$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.jdx}} !Extractor.ObjectParser pattern: ^(?[^|/]+)\Q/\E[^|/]+\Q/\E(?(?[^|/]+\Q.jdx\E))$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.zip}} !Extractor.ObjectParser pattern: ^(?[^|/]+)\Q/\E[^|/]+\Q/\E(?(?[^|/]+\Q.zip\E))$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.pdf}} !Extractor.ObjectParser pattern: ^(?[^|/]+)\Q/\E[^|/]+\Q/\E(?(?[^|/]+\Q.pdf\E))$ !FAIRSpec.extractor.object = {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.xray.cif::/**/{IFD.property.dataobject.id::*.cif}} !Extractor.ObjectParser pattern: ^(?[^|/]+)(?\Q/\E(?:[^|/]+/)*(?[^|/]+\Q.cif\E))$ !IFD.property.collectionset.byid = true !IFD.property.collectionset.source_data_uri = ./structures/ !NOTE: local source directory does not exist (ignored): ./structures/ -- Extractor.phase1CheckSource icl_procter2025.02.15 null !FAIRSpec.extractor.object = {IFD.representation.structure.cdxml::{IFD.property.fairspec.compound.id::{IFD.property.structure.id::*}}.cdxml} !FAIRSpec.extractor.object = {IFD.representation.structure.cdxml::{IFD.property.fairspec.compound.id::*}/{IFD.property.structure.id::*}.cdxml} !FAIRSpec.extractor.object = {IFD.representation.structure.cdx::{IFD.property.fairspec.compound.id::{IFD.property.structure.id::*}}.cdx} !FAIRSpec.extractor.object = {IFD.representation.structure.cdx::{IFD.property.fairspec.compound.id::*}/{IFD.property.structure.id::*}.cdx} !IFD.property.collectionset.source_data_uri = ./structures.zip !NOTE: local source directory does not exist (ignored): ./structures.zip -- Extractor.phase1CheckSource icl_procter2025.02.15 null !FAIRSpec.extractor.object = {IFD.representation.structure.cdxml::{IFD.property.fairspec.compound.id::{IFD.property.structure.id::*}}.cdxml} !FAIRSpec.extractor.object = {IFD.representation.structure.cdxml::{IFD.property.fairspec.compound.id::*}/{IFD.property.structure.id::*}.cdxml} !FAIRSpec.extractor.object = {IFD.representation.structure.cdx::{IFD.property.fairspec.compound.id::{IFD.property.structure.id::*}}.cdx} !FAIRSpec.extractor.object = {IFD.representation.structure.cdx::{IFD.property.fairspec.compound.id::*}/{IFD.property.structure.id::*}.cdx} !license: null at null !1 #struc=0 #spec=0 #cmpd=0 !Phase 2a initializing data sources !Phase 2a cleaning directory /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter !retrieving file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30656 param 1 at 30660 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/Ka0+lL3CRs6NYfRu+LNVGA/10/fid param 2 at 30911 ----------- MNova page 1 Title = RP316 char.10.fid was Title RP316 char.10.fid Title = RP316 char.10.fid param 3 at 31180 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 9 was Comment PROTON.ucl CDCl3 {C:\700} tds 9 Comment = PROTON.ucl CDCl3 {C:\700} tds 9 param 4 at 31349 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31472 Owner = nmrsu FROM acqus param 6 at 31563 Site = null param 7 at 31622 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31735 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31824 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31925 ----------- MNova page 1 Temperature = 298.149 was Temperature 298.149 FROM acqus Temperature = 298.149 FROM acqus param 11 at 32028 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 32141 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 32292 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32465 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 32564 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 32673 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32778 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32879 Presaturation Frequency = param 19 at 33212 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 33419 ----------- MNova page 1 Acquisition Date = 2023-03-30T20:31:24 was Acquisition Date 2023-03-30T20:31:24 Acquisition Date = 2023-03-30T20:31:24 param 21 at 33658 ----------- MNova page 1 Modification Date = 2024-11-02T14:10:27 was Modification Date 2024-11-02T14:10:27 FROM acqus Modification Date = 2024-11-02T14:10:27 FROM acqus param 22 at 33819 Class = null param 23 at 33880 Purity = null param 24 at 33945 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 34030 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 34151 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 34262 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 34379 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 34448 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 34581 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34670 Absolute Reference = null param 32 at 34757 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=575692 avail=0 MestreLabIFDVendorPlugin done 1 pages for 32/32-H/32-H.mnova ============================================= !rezip pattern found 32/32-H/32-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 3 Procter::32/32-H/32-H.zip|10/>as>32_32-H_32-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 32/32-H/32-H.jdx IFDDefaultStructurePropertyManager initializing Jmol... (C) 2015 Jmol Development Jmol Version: 16.3.8 2023-01-10 13:20 java.vendor: Java: Oracle Corporation java.version: Java 1.8.0_441 os.name: Mac OS X Access: ALL memory: 41.1/385.9 processors available: 16 useCommandThread: false 2025-02-16 09:46:49.217 java[15809:6725566] +[IMKClient subclass]: chose IMKClient_Modern 2025-02-16 09:46:49.217 java[15809:6725566] +[IMKInputSession subclass]: chose IMKInputSession_Modern Couldn't find file: org/jmol/translation/Jmol/en_GB.po Couldn't find file: org/jmol/translation/JmolApplet/en_GB.po !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9865 BondOrdering is 9900 9901 12842 ConnectionOrder is 9875 9876 XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 9852 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 2 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9865 BondOrdering is 9900 9901 12842 ConnectionOrder is 9875 9876 XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 9852 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9865 BondOrdering is 9900 9901 12842 ConnectionOrder is 9875 9876 XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 9852 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9865 BondOrdering is 9900 9901 12842 ConnectionOrder is 9875 9876 XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 9852 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 32/32-C/32-C.jdx !rezip pattern found 32/32-C/32-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 11 Procter::32/32-C/32-C.zip|13/>as>32_32-C_32-C.zip..13.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30124 param 1 at 30128 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/vdFPSy5JS2KGF942PmSLbA/13/fid param 2 at 30379 ----------- MNova page 1 Title = RP316 char.13.fid was Title RP316 char.13.fid Title = RP316 char.13.fid param 3 at 30648 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 9 was Comment C13CPD.ucl CDCl3 {C:\700} tds 9 Comment = C13CPD.ucl CDCl3 {C:\700} tds 9 param 4 at 30817 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30940 Owner = nmrsu FROM acqus param 6 at 31031 Site = null param 7 at 31090 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31203 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31292 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31393 ----------- MNova page 1 Temperature = 298.1496 was Temperature 298.1496 FROM acqus Temperature = 298.1496 FROM acqus param 11 at 31498 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31615 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31766 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31939 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32044 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32143 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32248 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32349 Presaturation Frequency = param 19 at 32682 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32889 ----------- MNova page 1 Acquisition Date = 2023-03-30T21:43:51 was Acquisition Date 2023-03-30T21:43:51 Acquisition Date = 2023-03-30T21:43:51 param 21 at 33128 ----------- MNova page 1 Modification Date = 2024-11-02T14:11:03 was Modification Date 2024-11-02T14:11:03 FROM acqus Modification Date = 2024-11-02T14:11:03 FROM acqus param 22 at 33289 Class = null param 23 at 33350 Purity = null param 24 at 33415 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33500 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33627 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33738 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33855 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33926 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34059 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34148 Absolute Reference = null param 32 at 34235 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427040 avail=0 MestreLabIFDVendorPlugin done 1 pages for 32/32-C/32-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9865 BondOrdering is 9900 9901 12842 ConnectionOrder is 9875 9876 XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 9852 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 3 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9865 BondOrdering is 9900 9901 12842 ConnectionOrder is 9875 9876 XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 9852 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 35/35-H/35-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 15 Procter::35/35-H/35-H.zip|10/>as>35_35-H_35-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30176 param 1 at 30180 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/2P+EAMFzTaO$jv1IcILmgw/10/fid param 2 at 30431 ----------- MNova page 1 Title = RP310 char.10.fid was Title RP310 char.10.fid Title = RP310 char.10.fid param 3 at 30700 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 5 was Comment PROTON.ucl CDCl3 {C:\700} tds 5 Comment = PROTON.ucl CDCl3 {C:\700} tds 5 param 4 at 30869 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30992 Owner = nmrsu FROM acqus param 6 at 31083 Site = null param 7 at 31142 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31255 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31344 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31445 ----------- MNova page 1 Temperature = 298.1506 was Temperature 298.1506 FROM acqus Temperature = 298.1506 FROM acqus param 11 at 31550 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31663 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31814 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31987 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 32086 ----------- MNova page 1 Receiver Gain = 19.07118 was Receiver Gain 19.07118 FROM acqus Receiver Gain = 19.07118 FROM acqus param 16 at 32195 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32300 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32401 Presaturation Frequency = param 19 at 32734 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32941 ----------- MNova page 1 Acquisition Date = 2023-03-10T02:32:49 was Acquisition Date 2023-03-10T02:32:49 Acquisition Date = 2023-03-10T02:32:49 param 21 at 33180 ----------- MNova page 1 Modification Date = 2024-11-02T14:16:42 was Modification Date 2024-11-02T14:16:42 FROM acqus Modification Date = 2024-11-02T14:16:42 FROM acqus param 22 at 33341 Class = null param 23 at 33402 Purity = null param 24 at 33467 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33552 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33673 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33784 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33901 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33970 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 34103 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34192 Absolute Reference = null param 32 at 34279 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574794 avail=0 MestreLabIFDVendorPlugin done 1 pages for 35/35-H/35-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)picolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)picolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 35/35-H/35-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30042 param 1 at 30046 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/+SP2+u4gS2qtu2$cHnHE$g/13/fid param 2 at 30297 ----------- MNova page 1 Title = RP310 char.13.fid was Title RP310 char.13.fid Title = RP310 char.13.fid param 3 at 30566 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 5 was Comment C13CPD.ucl CDCl3 {C:\700} tds 5 Comment = C13CPD.ucl CDCl3 {C:\700} tds 5 param 4 at 30735 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30858 Owner = nmrsu FROM acqus param 6 at 30949 Site = null param 7 at 31008 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31121 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31210 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31311 ----------- MNova page 1 Temperature = 298.1494 was Temperature 298.1494 FROM acqus Temperature = 298.1494 FROM acqus param 11 at 31416 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31533 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31684 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31857 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31962 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32061 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32166 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32267 Presaturation Frequency = param 19 at 32600 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32807 ----------- MNova page 1 Acquisition Date = 2023-03-10T03:47:01 was Acquisition Date 2023-03-10T03:47:01 Acquisition Date = 2023-03-10T03:47:01 param 21 at 33046 ----------- MNova page 1 Modification Date = 2024-11-02T14:17:15 was Modification Date 2024-11-02T14:17:15 FROM acqus Modification Date = 2024-11-02T14:17:15 FROM acqus param 22 at 33207 Class = null param 23 at 33268 Purity = null param 24 at 33333 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33418 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33545 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33656 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33773 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33844 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33977 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34066 Absolute Reference = null param 32 at 34153 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426877 avail=0 MestreLabIFDVendorPlugin done 1 pages for 35/35-C/35-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 35/35-C/35-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)picolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)picolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 35/35-C/35-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 26 Procter::35/35-C/35-C.zip|13/>as>35_35-C_35-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)picolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)picolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30171 param 1 at 30175 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/ormVPA5ISFi3yFtw4$Q4Ug/13/fid param 2 at 30426 ----------- MNova page 1 Title = RP313 char.13.fid was Title RP313 char.13.fid Title = RP313 char.13.fid param 3 at 30695 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 27 was Comment C13CPD.ucl CDCl3 {C:\700} tds 27 Comment = C13CPD.ucl CDCl3 {C:\700} tds 27 param 4 at 30866 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30989 Owner = nmrsu FROM acqus param 6 at 31080 Site = null param 7 at 31139 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31252 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31341 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31442 ----------- MNova page 1 Temperature = 298.1479 was Temperature 298.1479 FROM acqus Temperature = 298.1479 FROM acqus param 11 at 31547 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31664 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31815 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31988 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32093 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32192 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32297 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32398 Presaturation Frequency = param 19 at 32731 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32938 ----------- MNova page 1 Acquisition Date = 2023-05-31T03:38:59 was Acquisition Date 2023-05-31T03:38:59 Acquisition Date = 2023-05-31T03:38:59 param 21 at 33177 ----------- MNova page 1 Modification Date = 2024-11-02T14:15:20 was Modification Date 2024-11-02T14:15:20 FROM acqus Modification Date = 2024-11-02T14:15:20 FROM acqus param 22 at 33338 Class = null param 23 at 33399 Purity = null param 24 at 33464 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33549 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33676 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33787 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33904 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33975 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34108 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34197 Absolute Reference = null param 32 at 34284 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427140 avail=0 MestreLabIFDVendorPlugin done 1 pages for 34/34-C/34-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 34/34-C/34-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 34/34-C/34-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 32 Procter::34/34-C/34-C.zip|13/>as>34_34-C_34-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 34/34-H/34-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 35 Procter::34/34-H/34-H.zip|10/>as>34_34-H_34-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29532 param 1 at 29536 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/PnHbLYesTW6$M$zSj7dX2Q/10/fid param 2 at 29787 ----------- MNova page 1 Title = RP313 cleaner.10.fid was Title RP313 cleaner.10.fid Title = RP313 cleaner.10.fid param 3 at 30062 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 45 was Comment PROTON.ucl CDCl3 {C:\700} tds 45 Comment = PROTON.ucl CDCl3 {C:\700} tds 45 param 4 at 30233 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30356 Owner = nmrsu FROM acqus param 6 at 30447 Site = null param 7 at 30506 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30619 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30708 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30809 ----------- MNova page 1 Temperature = 298.0009 was Temperature 298.0009 FROM acqus Temperature = 298.0009 FROM acqus param 11 at 30914 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31027 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31178 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31351 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31450 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31559 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31664 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 31765 Presaturation Frequency = param 19 at 32098 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32305 ----------- MNova page 1 Acquisition Date = 2024-07-24T18:26:01 was Acquisition Date 2024-07-24T18:26:01 Acquisition Date = 2024-07-24T18:26:01 param 21 at 32544 ----------- MNova page 1 Modification Date = 2024-11-02T14:14:40 was Modification Date 2024-11-02T14:14:40 FROM acqus Modification Date = 2024-11-02T14:14:40 FROM acqus param 22 at 32705 Class = null param 23 at 32766 Purity = null param 24 at 32831 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32916 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33037 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33148 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33265 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33334 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33467 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33556 Absolute Reference = null param 32 at 33643 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574068 avail=0 MestreLabIFDVendorPlugin done 1 pages for 34/34-H/34-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 34/34-H/34-H.jdx ! JCAMPDX Plugin TODO: accept JDX file 33/33-C/33-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30304 param 1 at 30308 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/AYx3gNU9SfmUwUazL84LPg/13/fid param 2 at 30559 ----------- MNova page 1 Title = RP547 cryst.13.fid was Title RP547 cryst.13.fid Title = RP547 cryst.13.fid param 3 at 30830 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 14 was Comment C13CPD.ucl CDCl3 {C:\700} tds 14 Comment = C13CPD.ucl CDCl3 {C:\700} tds 14 param 4 at 31001 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31124 Owner = nmrsu FROM acqus param 6 at 31215 Site = null param 7 at 31274 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31387 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31476 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31577 ----------- MNova page 1 Temperature = 298.0007 was Temperature 298.0007 FROM acqus Temperature = 298.0007 FROM acqus param 11 at 31682 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31799 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31950 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32123 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32228 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32327 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32432 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32533 Presaturation Frequency = param 19 at 32866 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 33073 ----------- MNova page 1 Acquisition Date = 2024-09-11T19:26:25 was Acquisition Date 2024-09-11T19:26:25 Acquisition Date = 2024-09-11T19:26:25 param 21 at 33312 ----------- MNova page 1 Modification Date = 2024-11-02T14:13:14 was Modification Date 2024-11-02T14:13:14 FROM acqus Modification Date = 2024-11-02T14:13:14 FROM acqus param 22 at 33473 Class = null param 23 at 33534 Purity = null param 24 at 33599 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33684 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33811 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33922 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 34039 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 34110 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34243 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34332 Absolute Reference = null param 32 at 34419 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427241 avail=0 MestreLabIFDVendorPlugin done 1 pages for 33/33-C/33-C.mnova ============================================= !rezip pattern found 33/33-C/33-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 45 Procter::33/33-C/33-C.zip|13/>as>33_33-C_33-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 13 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 13 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 13 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 13 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29301 param 1 at 29305 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/98Ot5UW0TciVqbALQJtMDg/10/fid param 2 at 29556 ----------- MNova page 1 Title = RP547 cryst.10.fid was Title RP547 cryst.10.fid Title = RP547 cryst.10.fid param 3 at 29827 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 14 was Comment PROTON.ucl CDCl3 {C:\700} tds 14 Comment = PROTON.ucl CDCl3 {C:\700} tds 14 param 4 at 29998 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30121 Owner = nmrsu FROM acqus param 6 at 30212 Site = null param 7 at 30271 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30384 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30473 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30574 ----------- MNova page 1 Temperature = 298.0012 was Temperature 298.0012 FROM acqus Temperature = 298.0012 FROM acqus param 11 at 30679 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30792 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30943 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31116 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31215 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31324 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31429 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 31530 Presaturation Frequency = param 19 at 31863 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32070 ----------- MNova page 1 Acquisition Date = 2024-09-11T17:36:40 was Acquisition Date 2024-09-11T17:36:40 Acquisition Date = 2024-09-11T17:36:40 param 21 at 32309 ----------- MNova page 1 Modification Date = 2024-11-02T14:12:30 was Modification Date 2024-11-02T14:12:30 FROM acqus Modification Date = 2024-11-02T14:12:30 FROM acqus param 22 at 32470 Class = null param 23 at 32531 Purity = null param 24 at 32596 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32681 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 32802 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 32913 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33030 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33099 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33232 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33321 Absolute Reference = null param 32 at 33408 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=573492 avail=0 MestreLabIFDVendorPlugin done 1 pages for 33/33-H/33-H.mnova ============================================= !rezip pattern found 33/33-H/33-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 48 Procter::33/33-H/33-H.zip|10/>as>33_33-H_33-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 33/33-H/33-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 13 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 13 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 13 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 13 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 13 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 13 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 13 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 13 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-5-bromofuran-2-carboxamide XmlCdxReader attaching fragment 9154 CF3 XmlCdxReader attaching fragment 1428 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-5-bromofuran-2-carboxamide XmlCdxReader attaching fragment 9154 CF3 XmlCdxReader attaching fragment 1428 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 20/20-C/20-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 54 Procter::20/20-C/20-C.zip|13/>as>20_20-C_20-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-5-bromofuran-2-carboxamide XmlCdxReader attaching fragment 9154 CF3 XmlCdxReader attaching fragment 1428 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-5-bromofuran-2-carboxamide XmlCdxReader attaching fragment 9154 CF3 XmlCdxReader attaching fragment 1428 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 20/20-C/20-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30059 param 1 at 30063 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/s2Qhq8TmQpmcvzF9B$1XYQ/13/fid param 2 at 30314 ----------- MNova page 1 Title = RP346 char.13.fid was Title RP346 char.13.fid Title = RP346 char.13.fid param 3 at 30583 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 24 was Comment C13CPD.ucl CDCl3 {C:\700} tds 24 Comment = C13CPD.ucl CDCl3 {C:\700} tds 24 param 4 at 30754 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30877 Owner = nmrsu FROM acqus param 6 at 30968 Site = null param 7 at 31027 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31140 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31229 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31330 ----------- MNova page 1 Temperature = 298.1513 was Temperature 298.1513 FROM acqus Temperature = 298.1513 FROM acqus param 11 at 31435 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31552 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31703 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31876 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31981 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32080 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32185 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32286 Presaturation Frequency = param 19 at 32619 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32826 ----------- MNova page 1 Acquisition Date = 2023-06-13T13:49:03 was Acquisition Date 2023-06-13T13:49:03 Acquisition Date = 2023-06-13T13:49:03 param 21 at 33065 ----------- MNova page 1 Modification Date = 2024-11-02T10:37:41 was Modification Date 2024-11-02T10:37:41 FROM acqus Modification Date = 2024-11-02T10:37:41 FROM acqus param 22 at 33226 Class = null param 23 at 33287 Purity = null param 24 at 33352 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33437 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33564 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33675 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33792 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33863 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33996 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34085 Absolute Reference = null param 32 at 34172 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426916 avail=0 MestreLabIFDVendorPlugin done 1 pages for 20/20-C/20-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 20/20-H/20-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-5-bromofuran-2-carboxamide XmlCdxReader attaching fragment 9154 CF3 XmlCdxReader attaching fragment 1428 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-5-bromofuran-2-carboxamide XmlCdxReader attaching fragment 9154 CF3 XmlCdxReader attaching fragment 1428 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30089 param 1 at 30093 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/YA2OkeIdQsqxYg89OJceVw/10/fid param 2 at 30344 ----------- MNova page 1 Title = RP346 char.10.fid was Title RP346 char.10.fid Title = RP346 char.10.fid param 3 at 30613 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 24 was Comment PROTON.ucl CDCl3 {C:\700} tds 24 Comment = PROTON.ucl CDCl3 {C:\700} tds 24 param 4 at 30784 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30907 Owner = nmrsu FROM acqus param 6 at 30998 Site = null param 7 at 31057 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31170 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31259 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31360 ----------- MNova page 1 Temperature = 298.1517 was Temperature 298.1517 FROM acqus Temperature = 298.1517 FROM acqus param 11 at 31465 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31578 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31729 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31902 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 32001 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 32110 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32215 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32316 Presaturation Frequency = param 19 at 32649 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32856 ----------- MNova page 1 Acquisition Date = 2023-06-13T12:43:36 was Acquisition Date 2023-06-13T12:43:36 Acquisition Date = 2023-06-13T12:43:36 param 21 at 33095 ----------- MNova page 1 Modification Date = 2024-11-02T10:37:03 was Modification Date 2024-11-02T10:37:03 FROM acqus Modification Date = 2024-11-02T10:37:03 FROM acqus param 22 at 33256 Class = null param 23 at 33317 Purity = null param 24 at 33382 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33467 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33588 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33699 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33816 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33885 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 34018 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34107 Absolute Reference = null param 32 at 34194 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574625 avail=0 MestreLabIFDVendorPlugin done 1 pages for 20/20-H/20-H.mnova ============================================= !rezip pattern found 20/20-H/20-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 65 Procter::20/20-H/20-H.zip|10/>as>20_20-H_20-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29037 param 1 at 29041 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/XtbYXbpHRGGG4LcDMRDygg/13/fid param 2 at 29292 ----------- MNova page 1 Title = UHS-592-P1.13.fid was Title UHS-592-P1.13.fid Title = UHS-592-P1.13.fid param 3 at 29561 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {F:\600} tds 10 was Comment C13CPD.ucl CDCl3 {F:\600} tds 10 Comment = C13CPD.ucl CDCl3 {F:\600} tds 10 param 4 at 29732 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29855 Owner = Cryotool FROM acqus param 6 at 29952 Site = null param 7 at 30011 ----------- MNova page 1 Instrument = AV600 was Instrument AV600 FROM acqus Instrument = AV600 FROM acqus param 8 at 30118 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30207 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30308 ----------- MNova page 1 Temperature = 298.0 was Temperature 298 FROM acqus Temperature = 298 FROM acqus param 11 at 30403 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 30520 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30671 ----------- MNova page 1 Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) was Probe Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus param 14 at 30832 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 30937 ----------- MNova page 1 Receiver Gain = 456.0 was Receiver Gain 456 FROM acqus Receiver Gain = 456 FROM acqus param 16 at 31036 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31141 ----------- MNova page 1 Pulse Width = 7.0 was Pulse Width 7 FROM acqus Pulse Width = 7 FROM acqus param 18 at 31236 Presaturation Frequency = param 19 at 31569 ----------- MNova page 1 Acquisition Time = 0.9043968 was Acquisition Time 0.9043968 Acquisition Time = 0.9043968 param 20 at 31776 ----------- MNova page 1 Acquisition Date = 2024-05-04T09:04:11 was Acquisition Date 2024-05-04T09:04:11 Acquisition Date = 2024-05-04T09:04:11 param 21 at 32015 ----------- MNova page 1 Modification Date = 2024-11-02T10:19:14 was Modification Date 2024-11-02T10:19:14 FROM acqus Modification Date = 2024-11-02T10:19:14 FROM acqus param 22 at 32176 Class = null param 23 at 32237 Purity = null param 24 at 32302 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32387 ----------- MNova page 1 Spectrometer Frequency = 150.917897385 was Spectrometer Frequency 150.917897385 Spectrometer Frequency = 150.917897385 param 26 at 32508 ----------- MNova page 1 Spectral Width = 36231.8840579824 was Spectral Width 36231.8840579824 Spectral Width = 36231.8840579824 param 27 at 32619 ----------- MNova page 1 Lowest Frequency = -3022.16081963743 was Lowest Frequency -3022.16081963743 Lowest Frequency = -3022.16081963743 param 28 at 32736 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 32807 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 32940 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 33027 Absolute Reference = null param 32 at 33114 ----------- MNova page 1 Digital Resolution = 0.55285467617771 was Digital Resolution 0.55285467617771 Digital Resolution = 0.55285467617771 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=364634 avail=0 MestreLabIFDVendorPlugin done 1 pages for 18/18-C/18-C.mnova ============================================= !rezip pattern found 18/18-C/18-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 68 Procter::18/18-C/18-C.zip|13/>as>18_18-C_18-C.zip..13.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 18/18-C/18-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 18/18-H/18-H.jdx !rezip pattern found 18/18-H/18-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 75 Procter::18/18-H/18-H.zip|10/>as>18_18-H_18-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27983 param 1 at 27987 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/qFOLyzmrRRC64YCK+F4giQ/10/fid param 2 at 28238 ----------- MNova page 1 Title = UHS-592-P1.10.fid was Title UHS-592-P1.10.fid Title = UHS-592-P1.10.fid param 3 at 28507 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {F:\600} tds 10 was Comment PROTON.ucl CDCl3 {F:\600} tds 10 Comment = PROTON.ucl CDCl3 {F:\600} tds 10 param 4 at 28678 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28801 Owner = Cryotool FROM acqus param 6 at 28898 Site = null param 7 at 28957 ----------- MNova page 1 Instrument = AV600 was Instrument AV600 FROM acqus Instrument = AV600 FROM acqus param 8 at 29064 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29153 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29254 ----------- MNova page 1 Temperature = 298.0 was Temperature 298 FROM acqus Temperature = 298 FROM acqus param 11 at 29349 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29462 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29613 ----------- MNova page 1 Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) was Probe Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus param 14 at 29774 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29873 ----------- MNova page 1 Receiver Gain = 512.0 was Receiver Gain 512 FROM acqus Receiver Gain = 512 FROM acqus param 16 at 29972 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30077 ----------- MNova page 1 Pulse Width = 8.0 was Pulse Width 8 FROM acqus Pulse Width = 8 FROM acqus param 18 at 30172 Presaturation Frequency = param 19 at 30505 ----------- MNova page 1 Acquisition Time = 2.7262976 was Acquisition Time 2.7262976 Acquisition Time = 2.7262976 param 20 at 30712 ----------- MNova page 1 Acquisition Date = 2024-05-03T15:51:36 was Acquisition Date 2024-05-03T15:51:36 Acquisition Date = 2024-05-03T15:51:36 param 21 at 30951 ----------- MNova page 1 Modification Date = 2024-11-02T10:18:35 was Modification Date 2024-11-02T10:18:35 FROM acqus Modification Date = 2024-11-02T10:18:35 FROM acqus param 22 at 31112 Class = null param 23 at 31173 Purity = null param 24 at 31238 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31323 ----------- MNova page 1 Spectrometer Frequency = 600.133705802 was Spectrometer Frequency 600.133705802 Spectrometer Frequency = 600.133705802 param 26 at 31444 ----------- MNova page 1 Spectral Width = 12019.2307692308 was Spectral Width 12019.2307692308 Spectral Width = 12019.2307692308 param 27 at 31555 ----------- MNova page 1 Lowest Frequency = -2319.1852996018 was Lowest Frequency -2319.1852996018 Lowest Frequency = -2319.1852996018 param 28 at 31670 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31739 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 31872 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31961 Absolute Reference = null param 32 at 32048 ----------- MNova page 1 Digital Resolution = 0.0916994535006012 was Digital Resolution 0.0916994535006012 Digital Resolution = 0.0916994535006012 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=388774 avail=0 MestreLabIFDVendorPlugin done 1 pages for 18/18-H/18-H.mnova ============================================= MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26739 param 1 at 26743 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/UPhPAQdXRHSrXkTu+uNcOA/11/fid param 2 at 26994 ----------- MNova page 1 Title = UPhPAQdXRHSrXkTu+uNcOA.11.fid was Title UPhPAQdXRHSrXkTu+uNcOA.11.fid Title = UPhPAQdXRHSrXkTu+uNcOA.11.fid param 3 at 27287 ----------- MNova page 1 Comment = F19.ucl CDCl3 {C:\700} tds 47 was Comment F19.ucl CDCl3 {C:\700} tds 47 Comment = F19.ucl CDCl3 {C:\700} tds 47 param 4 at 27452 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27575 Owner = nmrsu FROM acqus param 6 at 27666 Site = null param 7 at 27725 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 27838 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27927 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 28028 ----------- MNova page 1 Temperature = 298.0016 was Temperature 298.0016 FROM acqus Temperature = 298.0016 FROM acqus param 11 at 28133 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 28242 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28393 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 28566 ----------- MNova page 1 Number of Scans = 4 was Number of Scans 4 FROM acqus Number of Scans = 4 FROM acqus param 15 at 28665 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28764 ----------- MNova page 1 Relaxation Delay = 13.6 was Relaxation Delay 13.6 FROM acqus Relaxation Delay = 13.6 FROM acqus param 17 at 28875 ----------- MNova page 1 Pulse Width = 14.6 was Pulse Width 14.6 FROM acqus Pulse Width = 14.6 FROM acqus param 18 at 28976 Presaturation Frequency = param 19 at 29309 ----------- MNova page 1 Acquisition Time = 1.4999996000000018 was Acquisition Time 1.4999996000000018 Acquisition Time = 1.4999996000000018 param 20 at 29534 ----------- MNova page 1 Acquisition Date = 2024-07-15T13:12:24 was Acquisition Date 2024-07-15T13:12:24 Acquisition Date = 2024-07-15T13:12:24 param 21 at 29773 ----------- MNova page 1 Modification Date = 2024-11-02T10:19:53 was Modification Date 2024-11-02T10:19:53 FROM acqus Modification Date = 2024-11-02T10:19:53 FROM acqus param 22 at 29934 Class = null param 23 at 29995 Purity = null param 24 at 30060 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30145 ----------- MNova page 1 Spectrometer Frequency = 658.941276918577 was Spectrometer Frequency 658.941276918577 Spectrometer Frequency = 658.941276918577 param 26 at 30272 ----------- MNova page 1 Spectral Width = 227272.727272727 was Spectral Width 227272.727272727 Spectral Width = 227272.727272727 param 27 at 30383 ----------- MNova page 1 Lowest Frequency = -159765.464309632 was Lowest Frequency -159765.464309632 Lowest Frequency = -159765.464309632 param 28 at 30500 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 30571 ----------- MNova page 1 Acquired Size = 340909 was Acquired Size 340909 Acquired Size = 340909 param 30 at 30706 ----------- MNova page 1 Spectral Size = 524288 was Spectral Size 524288 Spectral Size = 524288 param 31 at 30795 Absolute Reference = null param 32 at 30882 ----------- MNova page 1 Digital Resolution = 0.433488325639204 was Digital Resolution 0.433488325639204 Digital Resolution = 0.433488325639204 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=3008647 avail=0 MestreLabIFDVendorPlugin done 1 pages for 18/18-F/18-F.mnova ============================================= !rezip pattern found 18/18-F/18-F.zip|11/ [IFDRepresentation type=null ref=[IFDReference 81 Procter::18/18-F/18-F.zip|11/>as>18_18-F_18-F.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 18/18-F/18-F.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9323 BondOrdering is 9328 1783 0 1787 XmlChemDrawReader unassigned text: (S)-N-(1-phenylethyl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9323 BondOrdering is 9328 1783 0 1787 XmlChemDrawReader unassigned text: (S)-N-(1-phenylethyl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms MNova version 14.3.3-33362 reading page 1 pos=1968 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30608 param 1 at 30612 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/nVT7X5TwRdSdNFQrOmkSrg/13/fid param 2 at 30863 ----------- MNova page 1 Title = RP332 full char.13.fid was Title RP332 full char.13.fid Title = RP332 full char.13.fid param 3 at 31142 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 51 was Comment C13CPD.ucl CDCl3 {C:\700} tds 51 Comment = C13CPD.ucl CDCl3 {C:\700} tds 51 param 4 at 31313 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31436 Owner = nmrsu FROM acqus param 6 at 31527 Site = null param 7 at 31586 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31699 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31788 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31889 ----------- MNova page 1 Temperature = 298.151 was Temperature 298.151 FROM acqus Temperature = 298.151 FROM acqus param 11 at 31992 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 32109 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 32260 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32433 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32538 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32637 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32742 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32843 Presaturation Frequency = param 19 at 33176 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 33383 ----------- MNova page 1 Acquisition Date = 2023-07-09T20:47:46 was Acquisition Date 2023-07-09T20:47:46 Acquisition Date = 2023-07-09T20:47:46 param 21 at 33622 ----------- MNova page 1 Modification Date = 2024-11-02T13:56:45 was Modification Date 2024-11-02T13:56:45 FROM acqus Modification Date = 2024-11-02T13:56:45 FROM acqus param 22 at 33783 Class = null param 23 at 33844 Purity = null param 24 at 33909 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33994 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 34121 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 34232 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 34349 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 34420 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34553 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34642 Absolute Reference = null param 32 at 34729 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427462 avail=0 MestreLabIFDVendorPlugin done 1 pages for 27/27-C/27-C.mnova ============================================= !rezip pattern found 27/27-C/27-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 87 Procter::27/27-C/27-C.zip|13/>as>27_27-C_27-C.zip..13.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 27/27-C/27-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9323 BondOrdering is 9328 1783 0 1787 XmlChemDrawReader unassigned text: (S)-N-(1-phenylethyl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9323 BondOrdering is 9328 1783 0 1787 XmlChemDrawReader unassigned text: (S)-N-(1-phenylethyl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9323 BondOrdering is 9328 1783 0 1787 XmlChemDrawReader unassigned text: (S)-N-(1-phenylethyl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9323 BondOrdering is 9328 1783 0 1787 XmlChemDrawReader unassigned text: (S)-N-(1-phenylethyl)pivalamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 27/27-H/27-H.jdx !rezip pattern found 27/27-H/27-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 95 Procter::27/27-H/27-H.zip|10/>as>27_27-H_27-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29889 param 1 at 29893 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/8fisZ6lmRaaXTTQtkbd2Yw/10/fid param 2 at 30144 ----------- MNova page 1 Title = RP332 full char.10.fid was Title RP332 full char.10.fid Title = RP332 full char.10.fid param 3 at 30423 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 51 was Comment PROTON.ucl CDCl3 {C:\700} tds 51 Comment = PROTON.ucl CDCl3 {C:\700} tds 51 param 4 at 30594 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30717 Owner = nmrsu FROM acqus param 6 at 30808 Site = null param 7 at 30867 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30980 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31069 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31170 ----------- MNova page 1 Temperature = 298.1499 was Temperature 298.1499 FROM acqus Temperature = 298.1499 FROM acqus param 11 at 31275 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31388 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31539 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31712 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31811 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31920 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32025 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32126 Presaturation Frequency = param 19 at 32459 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32666 ----------- MNova page 1 Acquisition Date = 2023-07-09T15:56:00 was Acquisition Date 2023-07-09T15:56:00 Acquisition Date = 2023-07-09T15:56:00 param 21 at 32905 ----------- MNova page 1 Modification Date = 2024-11-02T13:56:01 was Modification Date 2024-11-02T13:56:01 FROM acqus Modification Date = 2024-11-02T13:56:01 FROM acqus param 22 at 33066 Class = null param 23 at 33127 Purity = null param 24 at 33192 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33277 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33398 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33509 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33626 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33695 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33828 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33917 Absolute Reference = null param 32 at 34004 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574212 avail=0 MestreLabIFDVendorPlugin done 1 pages for 27/27-H/27-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 9/9-C/9-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29670 param 1 at 29674 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/SlBFNAEnTSCtzmMZhLbNnA/13/fid param 2 at 29925 ----------- MNova page 1 Title = RP486 2D.13.fid was Title RP486 2D.13.fid Title = RP486 2D.13.fid param 3 at 30190 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {F:\600} tds 46 was Comment C13CPD.ucl CDCl3 {F:\600} tds 46 Comment = C13CPD.ucl CDCl3 {F:\600} tds 46 param 4 at 30361 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30484 Owner = Cryotool FROM acqus param 6 at 30581 Site = null param 7 at 30640 ----------- MNova page 1 Instrument = AV600 was Instrument AV600 FROM acqus Instrument = AV600 FROM acqus param 8 at 30747 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30836 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30937 ----------- MNova page 1 Temperature = 298.0 was Temperature 298 FROM acqus Temperature = 298 FROM acqus param 11 at 31032 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31149 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31300 ----------- MNova page 1 Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) was Probe Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus param 14 at 31461 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31566 ----------- MNova page 1 Receiver Gain = 512.0 was Receiver Gain 512 FROM acqus Receiver Gain = 512 FROM acqus param 16 at 31665 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31770 ----------- MNova page 1 Pulse Width = 7.0 was Pulse Width 7 FROM acqus Pulse Width = 7 FROM acqus param 18 at 31865 Presaturation Frequency = param 19 at 32198 ----------- MNova page 1 Acquisition Time = 0.9043968 was Acquisition Time 0.9043968 Acquisition Time = 0.9043968 param 20 at 32405 ----------- MNova page 1 Acquisition Date = 2024-04-24T23:15:29 was Acquisition Date 2024-04-24T23:15:29 Acquisition Date = 2024-04-24T23:15:29 param 21 at 32644 ----------- MNova page 1 Modification Date = 2024-11-02T09:54:05 was Modification Date 2024-11-02T09:54:05 FROM acqus Modification Date = 2024-11-02T09:54:05 FROM acqus param 22 at 32805 Class = null param 23 at 32866 Purity = null param 24 at 32931 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33016 ----------- MNova page 1 Spectrometer Frequency = 150.917897385 was Spectrometer Frequency 150.917897385 Spectrometer Frequency = 150.917897385 param 26 at 33137 ----------- MNova page 1 Spectral Width = 36231.8840579824 was Spectral Width 36231.8840579824 Spectral Width = 36231.8840579824 param 27 at 33248 ----------- MNova page 1 Lowest Frequency = -3022.16081963743 was Lowest Frequency -3022.16081963743 Lowest Frequency = -3022.16081963743 param 28 at 33365 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33436 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 33569 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 33656 Absolute Reference = null param 32 at 33743 ----------- MNova page 1 Digital Resolution = 0.55285467617771 was Digital Resolution 0.55285467617771 Digital Resolution = 0.55285467617771 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=366038 avail=0 MestreLabIFDVendorPlugin done 1 pages for 9/9-C/9-C.mnova ============================================= !rezip pattern found 9/9-C/9-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 103 Procter::9/9-C/9-C.zip|13/>as>9_9-C_9-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)ethyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)ethyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 9/9-H/9-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 106 Procter::9/9-H/9-H.zip|10/>as>9_9-H_9-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29029 param 1 at 29033 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/pP58GivlT122YRVtmLDeLA/10/fid param 2 at 29284 ----------- MNova page 1 Title = RP486 2D.10.fid was Title RP486 2D.10.fid Title = RP486 2D.10.fid param 3 at 29549 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {F:\600} tds 46 was Comment PROTON.ucl CDCl3 {F:\600} tds 46 Comment = PROTON.ucl CDCl3 {F:\600} tds 46 param 4 at 29720 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29843 Owner = Cryotool FROM acqus param 6 at 29940 Site = null param 7 at 29999 ----------- MNova page 1 Instrument = AV600 was Instrument AV600 FROM acqus Instrument = AV600 FROM acqus param 8 at 30106 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30195 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30296 ----------- MNova page 1 Temperature = 298.0 was Temperature 298 FROM acqus Temperature = 298 FROM acqus param 11 at 30391 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30504 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30655 ----------- MNova page 1 Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) was Probe Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus param 14 at 30816 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30915 ----------- MNova page 1 Receiver Gain = 80.6 was Receiver Gain 80.6 FROM acqus Receiver Gain = 80.6 FROM acqus param 16 at 31016 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31121 ----------- MNova page 1 Pulse Width = 8.0 was Pulse Width 8 FROM acqus Pulse Width = 8 FROM acqus param 18 at 31216 Presaturation Frequency = param 19 at 31549 ----------- MNova page 1 Acquisition Time = 2.7262976 was Acquisition Time 2.7262976 Acquisition Time = 2.7262976 param 20 at 31756 ----------- MNova page 1 Acquisition Date = 2024-04-24T13:54:10 was Acquisition Date 2024-04-24T13:54:10 Acquisition Date = 2024-04-24T13:54:10 param 21 at 31995 ----------- MNova page 1 Modification Date = 2024-11-02T09:53:04 was Modification Date 2024-11-02T09:53:04 FROM acqus Modification Date = 2024-11-02T09:53:04 FROM acqus param 22 at 32156 Class = null param 23 at 32217 Purity = null param 24 at 32282 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32367 ----------- MNova page 1 Spectrometer Frequency = 600.133705802 was Spectrometer Frequency 600.133705802 Spectrometer Frequency = 600.133705802 param 26 at 32488 ----------- MNova page 1 Spectral Width = 12019.2307692308 was Spectral Width 12019.2307692308 Spectral Width = 12019.2307692308 param 27 at 32599 ----------- MNova page 1 Lowest Frequency = -2319.1852996018 was Lowest Frequency -2319.1852996018 Lowest Frequency = -2319.1852996018 param 28 at 32714 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 32783 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 32916 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33005 Absolute Reference = null param 32 at 33092 ----------- MNova page 1 Digital Resolution = 0.0916994535006012 was Digital Resolution 0.0916994535006012 Digital Resolution = 0.0916994535006012 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=390952 avail=0 MestreLabIFDVendorPlugin done 1 pages for 9/9-H/9-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 9/9-H/9-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)ethyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)ethyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)ethyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)ethyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 11/11-C/11-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30102 param 1 at 30106 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/utR3GHLUTtasWriEO9IW$w/13/fid param 2 at 30357 ----------- MNova page 1 Title = RP309 full char.13.fid was Title RP309 full char.13.fid Title = RP309 full char.13.fid param 3 at 30636 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 27 was Comment C13CPD.ucl CDCl3 {C:\700} tds 27 Comment = C13CPD.ucl CDCl3 {C:\700} tds 27 param 4 at 30807 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30930 Owner = nmrsu FROM acqus param 6 at 31021 Site = null param 7 at 31080 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31193 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31282 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31383 ----------- MNova page 1 Temperature = 298.1515 was Temperature 298.1515 FROM acqus Temperature = 298.1515 FROM acqus param 11 at 31488 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31605 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31756 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31929 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32034 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32133 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32238 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32339 Presaturation Frequency = param 19 at 32672 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32879 ----------- MNova page 1 Acquisition Date = 2023-07-09T12:28:06 was Acquisition Date 2023-07-09T12:28:06 Acquisition Date = 2023-07-09T12:28:06 param 21 at 33118 ----------- MNova page 1 Modification Date = 2024-11-02T09:59:18 was Modification Date 2024-11-02T09:59:18 FROM acqus Modification Date = 2024-11-02T09:59:18 FROM acqus param 22 at 33279 Class = null param 23 at 33340 Purity = null param 24 at 33405 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33490 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33617 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33728 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33845 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33916 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34049 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34138 Absolute Reference = null param 32 at 34225 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426997 avail=0 MestreLabIFDVendorPlugin done 1 pages for 11/11-C/11-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-phenylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-phenylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 11/11-C/11-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 116 Procter::11/11-C/11-C.zip|13/>as>11_11-C_11-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-phenylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-phenylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 11/11-H/11-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 119 Procter::11/11-H/11-H.zip|10/>as>11_11-H_11-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29800 param 1 at 29804 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/V5sQ0OjJQjuEbMRir49+Rg/10/fid param 2 at 30055 ----------- MNova page 1 Title = RP309 full char.10.fid was Title RP309 full char.10.fid Title = RP309 full char.10.fid param 3 at 30334 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 27 was Comment PROTON.ucl CDCl3 {C:\700} tds 27 Comment = PROTON.ucl CDCl3 {C:\700} tds 27 param 4 at 30505 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30628 Owner = nmrsu FROM acqus param 6 at 30719 Site = null param 7 at 30778 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30891 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30980 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31081 ----------- MNova page 1 Temperature = 298.1516 was Temperature 298.1516 FROM acqus Temperature = 298.1516 FROM acqus param 11 at 31186 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31299 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31450 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31623 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31722 ----------- MNova page 1 Receiver Gain = 18.60603 was Receiver Gain 18.60603 FROM acqus Receiver Gain = 18.60603 FROM acqus param 16 at 31831 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31936 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32037 Presaturation Frequency = param 19 at 32370 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32577 ----------- MNova page 1 Acquisition Date = 2023-07-09T11:27:13 was Acquisition Date 2023-07-09T11:27:13 Acquisition Date = 2023-07-09T11:27:13 param 21 at 32816 ----------- MNova page 1 Modification Date = 2024-11-02T09:58:32 was Modification Date 2024-11-02T09:58:32 FROM acqus Modification Date = 2024-11-02T09:58:32 FROM acqus param 22 at 32977 Class = null param 23 at 33038 Purity = null param 24 at 33103 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33188 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33309 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33420 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33537 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33606 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33739 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33828 Absolute Reference = null param 32 at 33915 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574040 avail=0 MestreLabIFDVendorPlugin done 1 pages for 11/11-H/11-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-phenylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-phenylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 11/11-H/11-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 7/7-C/7-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 125 Procter::7/7-C/7-C.zip|13/>as>7_7-C_7-C.zip..13.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30118 param 1 at 30122 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/HIxBpDcRRoa+F+NSmJLs8A/13/fid param 2 at 30373 ----------- MNova page 1 Title = RP230 characterise.13.fid was Title RP230 characterise.13.fid Title = RP230 characterise.13.fid param 3 at 30658 ----------- MNova page 1 Comment = C13CPD.ucl DMSO {C:\700} tds 32 was Comment C13CPD.ucl DMSO {C:\700} tds 32 Comment = C13CPD.ucl DMSO {C:\700} tds 32 param 4 at 30827 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30950 Owner = nmrsu FROM acqus param 6 at 31041 Site = null param 7 at 31100 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31213 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31302 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 31401 ----------- MNova page 1 Temperature = 298.1493 was Temperature 298.1493 FROM acqus Temperature = 298.1493 FROM acqus param 11 at 31506 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31623 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31774 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31947 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32052 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32151 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32256 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32357 Presaturation Frequency = param 19 at 32690 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32897 ----------- MNova page 1 Acquisition Date = 2023-02-09T00:52:28 was Acquisition Date 2023-02-09T00:52:28 Acquisition Date = 2023-02-09T00:52:28 param 21 at 33136 ----------- MNova page 1 Modification Date = 2024-11-02T08:04:36 was Modification Date 2024-11-02T08:04:36 FROM acqus Modification Date = 2024-11-02T08:04:36 FROM acqus param 22 at 33297 Class = null param 23 at 33358 Purity = null param 24 at 33423 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33508 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33635 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33746 ----------- MNova page 1 Lowest Frequency = -2529.51059150913 was Lowest Frequency -2529.51059150913 Lowest Frequency = -2529.51059150913 param 28 at 33863 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33934 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34067 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34156 Absolute Reference = null param 32 at 34243 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426952 avail=0 MestreLabIFDVendorPlugin done 1 pages for 7/7-C/7-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 7/7-C/7-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 7/7-H/7-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29866 param 1 at 29870 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/2ltz5rNDQHC6Sqevou4YBg/10/fid param 2 at 30121 ----------- MNova page 1 Title = RP230 characterise.10.fid was Title RP230 characterise.10.fid Title = RP230 characterise.10.fid param 3 at 30406 ----------- MNova page 1 Comment = PROTON.ucl DMSO {C:\700} tds 32 was Comment PROTON.ucl DMSO {C:\700} tds 32 Comment = PROTON.ucl DMSO {C:\700} tds 32 param 4 at 30575 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30698 Owner = nmrsu FROM acqus param 6 at 30789 Site = null param 7 at 30848 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30961 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31050 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 31149 ----------- MNova page 1 Temperature = 298.1441 was Temperature 298.1441 FROM acqus Temperature = 298.1441 FROM acqus param 11 at 31254 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31367 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31518 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31691 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31790 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31899 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32004 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32105 Presaturation Frequency = param 19 at 32438 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32645 ----------- MNova page 1 Acquisition Date = 2023-02-08T19:10:11 was Acquisition Date 2023-02-08T19:10:11 Acquisition Date = 2023-02-08T19:10:11 param 21 at 32884 ----------- MNova page 1 Modification Date = 2024-11-02T08:03:22 was Modification Date 2024-11-02T08:03:22 FROM acqus Modification Date = 2024-11-02T08:03:22 FROM acqus param 22 at 33045 Class = null param 23 at 33106 Purity = null param 24 at 33171 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33256 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33377 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33488 ----------- MNova page 1 Lowest Frequency = -2632.38024490511 was Lowest Frequency -2632.38024490511 Lowest Frequency = -2632.38024490511 param 28 at 33605 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33674 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33807 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33896 Absolute Reference = null param 32 at 33983 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574168 avail=0 MestreLabIFDVendorPlugin done 1 pages for 7/7-H/7-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 7/7-H/RP230 characterise.10.fid.jdx !rezip pattern found 7/7-H/7-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 136 Procter::7/7-H/7-H.zip|10/>as>7_7-H_7-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 29/29-C/29-C.jdx !rezip pattern found 29/29-C/29-C.zip|14/ [IFDRepresentation type=null ref=[IFDReference 142 Procter::29/29-C/29-C.zip|14/>as>29_29-C_29-C.zip..14.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 12701 BondOrdering is 12739 12743 12833 ConnectionOrder is 12711 12712 12725 BondOrdering is 12743 12742 12744 0 XmlChemDrawReader unassigned text: tert-butyl (S)-2-(naphthalen-1-ylcarbamoyl)pyrrolidine-1-carboxylate XmlCdxReader attaching fragment 12700 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 25 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 25 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 12701 BondOrdering is 12739 12743 12833 ConnectionOrder is 12711 12712 12725 BondOrdering is 12743 12742 12744 0 XmlChemDrawReader unassigned text: tert-butyl (S)-2-(naphthalen-1-ylcarbamoyl)pyrrolidine-1-carboxylate XmlCdxReader attaching fragment 12700 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 25 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 25 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30398 param 1 at 30402 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/e0zjOHoxQjK0oZ0B3kM78w/14/fid param 2 at 30653 ----------- MNova page 1 Title = RP501 clean.14.fid was Title RP501 clean.14.fid Title = RP501 clean.14.fid param 3 at 30924 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 28 was Comment C13CPD.ucl CDCl3 {C:\700} tds 28 Comment = C13CPD.ucl CDCl3 {C:\700} tds 28 param 4 at 31095 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31218 Owner = nmrsu FROM acqus param 6 at 31309 Site = null param 7 at 31368 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31481 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31570 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31671 ----------- MNova page 1 Temperature = 298.0003 was Temperature 298.0003 FROM acqus Temperature = 298.0003 FROM acqus param 11 at 31776 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31893 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 32044 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32217 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32322 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32421 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32526 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32627 Presaturation Frequency = param 19 at 32960 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 33167 ----------- MNova page 1 Acquisition Date = 2024-09-06T23:58:26 was Acquisition Date 2024-09-06T23:58:26 Acquisition Date = 2024-09-06T23:58:26 param 21 at 33406 ----------- MNova page 1 Modification Date = 2024-11-02T14:03:32 was Modification Date 2024-11-02T14:03:32 FROM acqus Modification Date = 2024-11-02T14:03:32 FROM acqus param 22 at 33567 Class = null param 23 at 33628 Purity = null param 24 at 33693 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33778 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33905 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 34016 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 34133 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 34204 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34337 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34426 Absolute Reference = null param 32 at 34513 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427497 avail=0 MestreLabIFDVendorPlugin done 1 pages for 29/29-C/29-C.mnova ============================================= MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30283 param 1 at 30287 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/v1NW9DC7R1+Wf8ryhKJcag/10/fid param 2 at 30538 ----------- MNova page 1 Title = RP501 clean.10.fid was Title RP501 clean.10.fid Title = RP501 clean.10.fid param 3 at 30809 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 28 was Comment PROTON.ucl CDCl3 {C:\700} tds 28 Comment = PROTON.ucl CDCl3 {C:\700} tds 28 param 4 at 30980 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31103 Owner = nmrsu FROM acqus param 6 at 31194 Site = null param 7 at 31253 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31366 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31455 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31556 ----------- MNova page 1 Temperature = 297.9954 was Temperature 297.9954 FROM acqus Temperature = 297.9954 FROM acqus param 11 at 31661 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31774 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31925 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32098 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 32197 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 32306 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32411 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32512 Presaturation Frequency = param 19 at 32845 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 33052 ----------- MNova page 1 Acquisition Date = 2024-09-06T17:27:58 was Acquisition Date 2024-09-06T17:27:58 Acquisition Date = 2024-09-06T17:27:58 param 21 at 33291 ----------- MNova page 1 Modification Date = 2024-11-02T14:02:42 was Modification Date 2024-11-02T14:02:42 FROM acqus Modification Date = 2024-11-02T14:02:42 FROM acqus param 22 at 33452 Class = null param 23 at 33513 Purity = null param 24 at 33578 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33663 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33784 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33895 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 34012 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 34081 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 34214 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34303 Absolute Reference = null param 32 at 34390 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=575489 avail=0 MestreLabIFDVendorPlugin done 1 pages for 29/29-H/29-H.mnova ============================================= !rezip pattern found 29/29-H/29-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 148 Procter::29/29-H/29-H.zip|10/>as>29_29-H_29-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 29/29-H/29-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 12701 BondOrdering is 12739 12743 12833 ConnectionOrder is 12711 12712 12725 BondOrdering is 12743 12742 12744 0 XmlChemDrawReader unassigned text: tert-butyl (S)-2-(naphthalen-1-ylcarbamoyl)pyrrolidine-1-carboxylate XmlCdxReader attaching fragment 12700 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 25 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 25 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 12701 BondOrdering is 12739 12743 12833 ConnectionOrder is 12711 12712 12725 BondOrdering is 12743 12742 12744 0 XmlChemDrawReader unassigned text: tert-butyl (S)-2-(naphthalen-1-ylcarbamoyl)pyrrolidine-1-carboxylate XmlCdxReader attaching fragment 12700 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 25 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 25 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 12701 BondOrdering is 12739 12743 12833 ConnectionOrder is 12711 12712 12725 BondOrdering is 12743 12742 12744 0 XmlChemDrawReader unassigned text: tert-butyl (S)-2-(naphthalen-1-ylcarbamoyl)pyrrolidine-1-carboxylate XmlCdxReader attaching fragment 12700 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 25 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 25 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 12701 BondOrdering is 12739 12743 12833 ConnectionOrder is 12711 12712 12725 BondOrdering is 12743 12742 12744 0 XmlChemDrawReader unassigned text: tert-butyl (S)-2-(naphthalen-1-ylcarbamoyl)pyrrolidine-1-carboxylate XmlCdxReader attaching fragment 12700 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 25 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 25 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 16/16-C/16-C.jdx !rezip pattern found 16/16-C/16-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 155 Procter::16/16-C/16-C.zip|13/>as>16_16-C_16-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29026 param 1 at 29030 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/KDx3dH08SA6IDcTP5zW0Gg/13/fid param 2 at 29281 ----------- MNova page 1 Title = UHS-587-P1.13.fid was Title UHS-587-P1.13.fid Title = UHS-587-P1.13.fid param 3 at 29550 ----------- MNova page 1 Comment = C13CPD.ucl DMSO {F:\600} tds 11 was Comment C13CPD.ucl DMSO {F:\600} tds 11 Comment = C13CPD.ucl DMSO {F:\600} tds 11 param 4 at 29719 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29842 Owner = Cryotool FROM acqus param 6 at 29939 Site = null param 7 at 29998 ----------- MNova page 1 Instrument = AV600 was Instrument AV600 FROM acqus Instrument = AV600 FROM acqus param 8 at 30105 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30194 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 30293 ----------- MNova page 1 Temperature = 298.0 was Temperature 298 FROM acqus Temperature = 298 FROM acqus param 11 at 30388 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 30505 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30656 ----------- MNova page 1 Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) was Probe Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus param 14 at 30817 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 30922 ----------- MNova page 1 Receiver Gain = 645.0 was Receiver Gain 645 FROM acqus Receiver Gain = 645 FROM acqus param 16 at 31021 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31126 ----------- MNova page 1 Pulse Width = 7.0 was Pulse Width 7 FROM acqus Pulse Width = 7 FROM acqus param 18 at 31221 Presaturation Frequency = param 19 at 31554 ----------- MNova page 1 Acquisition Time = 0.9043968 was Acquisition Time 0.9043968 Acquisition Time = 0.9043968 param 20 at 31761 ----------- MNova page 1 Acquisition Date = 2024-04-27T14:57:25 was Acquisition Date 2024-04-27T14:57:25 Acquisition Date = 2024-04-27T14:57:25 param 21 at 32000 ----------- MNova page 1 Modification Date = 2024-11-02T10:14:10 was Modification Date 2024-11-02T10:14:10 FROM acqus Modification Date = 2024-11-02T10:14:10 FROM acqus param 22 at 32161 Class = null param 23 at 32222 Purity = null param 24 at 32287 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32372 ----------- MNova page 1 Spectrometer Frequency = 150.917897385 was Spectrometer Frequency 150.917897385 Spectrometer Frequency = 150.917897385 param 26 at 32493 ----------- MNova page 1 Spectral Width = 36231.8840579824 was Spectral Width 36231.8840579824 Spectral Width = 36231.8840579824 param 27 at 32604 ----------- MNova page 1 Lowest Frequency = -3093.06956523772 was Lowest Frequency -3093.06956523772 Lowest Frequency = -3093.06956523772 param 28 at 32721 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 32792 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 32925 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 33012 Absolute Reference = null param 32 at 33099 ----------- MNova page 1 Digital Resolution = 0.55285467617771 was Digital Resolution 0.55285467617771 Digital Resolution = 0.55285467617771 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=364599 avail=0 MestreLabIFDVendorPlugin done 1 pages for 16/16-C/16-C.mnova ============================================= !rezip pattern found 16/16-H/16-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 159 Procter::16/16-H/16-H.zip|10/>as>16_16-H_16-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26485 param 1 at 26489 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/iIf+J5x2QsGCJlEZiJlw5A/10/fid param 2 at 26740 ----------- MNova page 1 Title = iIf+J5x2QsGCJlEZiJlw5A.10.fid was Title iIf+J5x2QsGCJlEZiJlw5A.10.fid Title = iIf+J5x2QsGCJlEZiJlw5A.10.fid param 3 at 27033 ----------- MNova page 1 Comment = PROTON.ucl DMSO {D:\400} tds 15 was Comment PROTON.ucl DMSO {D:\400} tds 15 Comment = PROTON.ucl DMSO {D:\400} tds 15 param 4 at 27202 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH & Co. KG FROM acqus Origin = Bruker BioSpin GmbH & Co. KG FROM acqus param 5 at 27343 Owner = nmrsu FROM acqus param 6 at 27434 Site = null param 7 at 27493 ----------- MNova page 1 Instrument = Avance was Instrument Avance FROM acqus Instrument = Avance FROM acqus param 8 at 27602 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27691 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 27790 ----------- MNova page 1 Temperature = 0.0 was Temperature 0 FROM acqus Temperature = 0 FROM acqus param 11 at 27881 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 27994 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28145 ----------- MNova page 1 Probe = Z108618_1080 (PA BBO 400S1 BBF-H-D-05 Z) was Probe Z108618_1080 (PA BBO 400S1 BBF-H-D-05 Z) FROM acqus Probe = Z108618_1080 (PA BBO 400S1 BBF-H-D-05 Z) FROM acqus param 14 at 28310 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 28411 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28510 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 28615 ----------- MNova page 1 Pulse Width = 14.0 was Pulse Width 14 FROM acqus Pulse Width = 14 FROM acqus param 18 at 28712 Presaturation Frequency = param 19 at 29045 ----------- MNova page 1 Acquisition Time = 4.194304 was Acquisition Time 4.194304 Acquisition Time = 4.194304 param 20 at 29250 ----------- MNova page 1 Acquisition Date = 2024-04-26T09:42:37 was Acquisition Date 2024-04-26T09:42:37 Acquisition Date = 2024-04-26T09:42:37 param 21 at 29489 ----------- MNova page 1 Modification Date = 2024-11-02T10:13:26 was Modification Date 2024-11-02T10:13:26 FROM acqus Modification Date = 2024-11-02T10:13:26 FROM acqus param 22 at 29650 Class = null param 23 at 29711 Purity = null param 24 at 29776 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 29861 ----------- MNova page 1 Spectrometer Frequency = 400.060470358 was Spectrometer Frequency 400.060470358 Spectrometer Frequency = 400.060470358 param 26 at 29982 ----------- MNova page 1 Spectral Width = 7812.50000000002 was Spectral Width 7812.50000000002 Spectral Width = 7812.50000000002 param 27 at 30093 ----------- MNova page 1 Lowest Frequency = -1435.89152582002 was Lowest Frequency -1435.89152582002 Lowest Frequency = -1435.89152582002 param 28 at 30210 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 30279 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 30412 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 30499 Absolute Reference = null param 32 at 30586 ----------- MNova page 1 Digital Resolution = 0.119209289550782 was Digital Resolution 0.119209289550782 Digital Resolution = 0.119209289550782 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=359680 avail=0 MestreLabIFDVendorPlugin done 1 pages for 16/16-H/16-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 16/16-H/16-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 38j/38j-F/38j-F.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: (2-amino-1l4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 38 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 38 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: (2-amino-1l4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 38 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 38 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38j/38j-F/38j.cdxml MF=null !rezip pattern found 38j/38j-F/38j-F.zip|12/ [IFDRepresentation type=null ref=[IFDReference 168 Procter::38j/38j-F/38j-F.zip|12/>as>38j_38j-F_38j-F.zip..12.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26717 param 1 at 26721 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/HXHrBNDJRKKZtJPrqVM2xQ/12/fid param 2 at 26972 ----------- MNova page 1 Title = HXHrBNDJRKKZtJPrqVM2xQ.12.fid was Title HXHrBNDJRKKZtJPrqVM2xQ.12.fid Title = HXHrBNDJRKKZtJPrqVM2xQ.12.fid param 3 at 27265 ----------- MNova page 1 Comment = F19.ucl None {C:\700} tds 28 was Comment F19.ucl None {C:\700} tds 28 Comment = F19.ucl None {C:\700} tds 28 param 4 at 27428 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27551 Owner = nmrsu FROM acqus param 6 at 27642 Site = null param 7 at 27701 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 27814 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27903 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 28002 ----------- MNova page 1 Temperature = 298.0014 was Temperature 298.0014 FROM acqus Temperature = 298.0014 FROM acqus param 11 at 28107 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 28220 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28371 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 28544 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 28645 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28744 ----------- MNova page 1 Relaxation Delay = 5.0 was Relaxation Delay 5 FROM acqus Relaxation Delay = 5 FROM acqus param 17 at 28849 ----------- MNova page 1 Pulse Width = 21.5 was Pulse Width 21.5 FROM acqus Pulse Width = 21.5 FROM acqus param 18 at 28950 Presaturation Frequency = param 19 at 29283 ----------- MNova page 1 Acquisition Time = 0.8126464000000008 was Acquisition Time 0.8126464000000008 Acquisition Time = 0.8126464000000008 param 20 at 29508 ----------- MNova page 1 Acquisition Date = 2025-01-08T22:52:28 was Acquisition Date 2025-01-08T22:52:28 Acquisition Date = 2025-01-08T22:52:28 param 21 at 29747 ----------- MNova page 1 Modification Date = 2025-02-12T08:46:53 was Modification Date 2025-02-12T08:46:53 FROM acqus Modification Date = 2025-02-12T08:46:53 FROM acqus param 22 at 29908 Class = null param 23 at 29969 Purity = null param 24 at 30034 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30119 ----------- MNova page 1 Spectrometer Frequency = 658.949843754856 was Spectrometer Frequency 658.949843754856 Spectrometer Frequency = 658.949843754856 param 26 at 30246 ----------- MNova page 1 Spectral Width = 161290.322580645 was Spectral Width 161290.322580645 Spectral Width = 161290.322580645 param 27 at 30357 ----------- MNova page 1 Lowest Frequency = -118401.61052348 was Lowest Frequency -118401.61052348 Lowest Frequency = -118401.61052348 param 28 at 30472 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 30543 ----------- MNova page 1 Acquired Size = 131072 was Acquired Size 131072 Acquired Size = 131072 param 30 at 30678 ----------- MNova page 1 Spectral Size = 262144 was Spectral Size 262144 Spectral Size = 262144 param 31 at 30767 Absolute Reference = null param 32 at 30854 ----------- MNova page 1 Digital Resolution = 0.615273752520161 was Digital Resolution 0.615273752520161 Digital Resolution = 0.615273752520161 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=1225112 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38j/38j-F/38j-F.mnova ============================================= MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28510 param 1 at 28514 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/yUVpyeUCRNO55Akb28L+RQ/10/fid param 2 at 28765 ----------- MNova page 1 Title = yUVpyeUCRNO55Akb28L+RQ.10.fid was Title yUVpyeUCRNO55Akb28L+RQ.10.fid Title = yUVpyeUCRNO55Akb28L+RQ.10.fid param 3 at 29058 ----------- MNova page 1 Comment = PROTON.ucl None {C:\700} tds 28 was Comment PROTON.ucl None {C:\700} tds 28 Comment = PROTON.ucl None {C:\700} tds 28 param 4 at 29227 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29350 Owner = nmrsu FROM acqus param 6 at 29441 Site = null param 7 at 29500 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 29613 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29702 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 29801 ----------- MNova page 1 Temperature = 297.9977 was Temperature 297.9977 FROM acqus Temperature = 297.9977 FROM acqus param 11 at 29906 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30019 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30170 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 30343 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30442 ----------- MNova page 1 Receiver Gain = 3.25 was Receiver Gain 3.25 FROM acqus Receiver Gain = 3.25 FROM acqus param 16 at 30543 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30648 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 30749 Presaturation Frequency = param 19 at 31082 ----------- MNova page 1 Acquisition Time = 3.999959999999997 was Acquisition Time 3.999959999999997 Acquisition Time = 3.999959999999997 param 20 at 31305 ----------- MNova page 1 Acquisition Date = 2025-01-08T22:42:17 was Acquisition Date 2025-01-08T22:42:17 Acquisition Date = 2025-01-08T22:42:17 param 21 at 31544 ----------- MNova page 1 Modification Date = 2025-02-12T08:47:38 was Modification Date 2025-02-12T08:47:38 FROM acqus Modification Date = 2025-02-12T08:47:38 FROM acqus param 22 at 31705 Class = null param 23 at 31766 Purity = null param 24 at 31831 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31916 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 32037 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 32148 ----------- MNova page 1 Lowest Frequency = -2848.4908450686 was Lowest Frequency -2848.4908450686 Lowest Frequency = -2848.4908450686 param 28 at 32263 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 32332 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 32465 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 32554 Absolute Reference = null param 32 at 32641 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=572226 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38j/38j-H/38j-H.mnova ============================================= !rezip pattern found 38j/38j-H/38j-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 173 Procter::38j/38j-H/38j-H.zip|10/>as>38j_38j-H_38j-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: (2-amino-1l4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 38 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 38 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: (2-amino-1l4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 38 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 38 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38j/38j-H/38j.cdxml MF=null ! JCAMPDX Plugin TODO: accept JDX file 38j/38j-H/38j-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: (2-amino-1l4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 38 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 38 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Accepted unusual valence(s): N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: (2-amino-1l4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 38 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 38 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38j/38j.cdxml MF=null ! JCAMPDX Plugin TODO: accept JDX file 38j/38j-B/38j-B.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: (2-amino-1l4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 38 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 38 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: (2-amino-1l4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 38 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 38 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38j/38j-B/38j.cdxml MF=null !rezip pattern found 38j/38j-B/38j-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 181 Procter::38j/38j-B/38j-B.zip|11/>as>38j_38j-B_38j-B.zip..11.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26125 param 1 at 26129 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/aZQNDAm8Q0GFQntwST0qQA/11/fid param 2 at 26380 ----------- MNova page 1 Title = aZQNDAm8Q0GFQntwST0qQA.11.fid was Title aZQNDAm8Q0GFQntwST0qQA.11.fid Title = aZQNDAm8Q0GFQntwST0qQA.11.fid param 3 at 26673 ----------- MNova page 1 Comment = B11zgbs.ucl None {C:\700} tds 28 was Comment B11zgbs.ucl None {C:\700} tds 28 Comment = B11zgbs.ucl None {C:\700} tds 28 param 4 at 26844 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 26967 Owner = nmrsu FROM acqus param 6 at 27058 Site = null param 7 at 27117 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 27230 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27319 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 27418 ----------- MNova page 1 Temperature = 298.0007 was Temperature 298.0007 FROM acqus Temperature = 298.0007 FROM acqus param 11 at 27523 ----------- MNova page 1 Pulse Sequence = zgbs was Pulse Sequence zgbs FROM acqus Pulse Sequence = zgbs FROM acqus param 12 at 27636 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 27787 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 27960 ----------- MNova page 1 Number of Scans = 256 was Number of Scans 256 FROM acqus Number of Scans = 256 FROM acqus param 15 at 28063 ----------- MNova page 1 Receiver Gain = 36.67535 was Receiver Gain 36.67535 FROM acqus Receiver Gain = 36.67535 FROM acqus param 16 at 28172 ----------- MNova page 1 Relaxation Delay = 0.4 was Relaxation Delay 0.4 FROM acqus Relaxation Delay = 0.4 FROM acqus param 17 at 28281 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28382 Presaturation Frequency = param 19 at 28715 ----------- MNova page 1 Acquisition Time = 0.5999950000000001 was Acquisition Time 0.5999950000000001 Acquisition Time = 0.5999950000000001 param 20 at 28940 ----------- MNova page 1 Acquisition Date = 2025-01-08T22:49:02 was Acquisition Date 2025-01-08T22:49:02 Acquisition Date = 2025-01-08T22:49:02 param 21 at 29179 ----------- MNova page 1 Modification Date = 2025-02-12T08:48:18 was Modification Date 2025-02-12T08:48:18 FROM acqus Modification Date = 2025-02-12T08:48:18 FROM acqus param 22 at 29340 Class = null param 23 at 29401 Purity = null param 24 at 29466 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 29551 ----------- MNova page 1 Spectrometer Frequency = 224.700111909 was Spectrometer Frequency 224.700111909 Spectrometer Frequency = 224.700111909 param 26 at 29672 ----------- MNova page 1 Spectral Width = 90909.0909090909 was Spectral Width 90909.0909090909 Spectral Width = 90909.0909090909 param 27 at 29783 ----------- MNova page 1 Lowest Frequency = -45527.9449153285 was Lowest Frequency -45527.9449153285 Lowest Frequency = -45527.9449153285 param 28 at 29900 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 29971 ----------- MNova page 1 Acquired Size = 54545 was Acquired Size 54545 Acquired Size = 54545 param 30 at 30104 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30193 Absolute Reference = null param 32 at 30280 ----------- MNova page 1 Digital Resolution = 0.693581321022727 was Digital Resolution 0.693581321022727 Digital Resolution = 0.693581321022727 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=559616 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38j/38j-B/38j-B.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 38d/38d-H/38d-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: O An atom in this label has an invalid valence. !Jmol Warning: B An atom in this label has an invalid valence. !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 34 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 34 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Accepted unusual valence(s): O-1(2); B(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: O An atom in this label has an invalid valence. !Jmol Warning: B An atom in this label has an invalid valence. !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 34 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 34 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38d/38d-H/38d.cdxml MF=null !rezip pattern found 38d/38d-H/38d-H.zip|20/ [IFDRepresentation type=null ref=[IFDReference 186 Procter::38d/38d-H/38d-H.zip|20/>as>38d_38d-H_38d-H.zip..20.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1488 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28491 param 1 at 28495 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/GfmVLc57RiitABuy+hJxuQ/20/fid param 2 at 28746 ----------- MNova page 1 Title = GfmVLc57RiitABuy+hJxuQ.20.fid was Title GfmVLc57RiitABuy+hJxuQ.20.fid Title = GfmVLc57RiitABuy+hJxuQ.20.fid param 3 at 29039 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {D:\500} tds 47 was Comment PROTON.ucl CDCl3 {D:\500} tds 47 Comment = PROTON.ucl CDCl3 {D:\500} tds 47 param 4 at 29210 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29333 Owner = root FROM acqus param 6 at 29422 Site = null param 7 at 29481 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 29594 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29683 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29784 ----------- MNova page 1 Temperature = 298.1609 was Temperature 298.1609 FROM acqus Temperature = 298.1609 FROM acqus param 11 at 29889 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30002 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30153 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 30316 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30415 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30514 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30619 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 30716 Presaturation Frequency = param 19 at 31049 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4 Acquisition Time = 4 param 20 at 31240 ----------- MNova page 1 Acquisition Date = 2024-03-20T16:53:26 was Acquisition Date 2024-03-20T16:53:26 Acquisition Date = 2024-03-20T16:53:26 param 21 at 31479 ----------- MNova page 1 Modification Date = 2024-11-10T09:36:16 was Modification Date 2024-11-10T09:36:16 FROM acqus Modification Date = 2024-11-10T09:36:16 FROM acqus param 22 at 31640 Class = null param 23 at 31701 Purity = null param 24 at 31766 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31851 ----------- MNova page 1 Spectrometer Frequency = 500.133088302 was Spectrometer Frequency 500.133088302 Spectrometer Frequency = 500.133088302 param 26 at 31972 ----------- MNova page 1 Spectral Width = 9999.99999999999 was Spectral Width 9999.99999999999 Spectral Width = 9999.99999999999 param 27 at 32083 ----------- MNova page 1 Lowest Frequency = -1925.09585434882 was Lowest Frequency -1925.09585434882 Lowest Frequency = -1925.09585434882 param 28 at 32200 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 32269 ----------- MNova page 1 Acquired Size = 40000 was Acquired Size 40000 Acquired Size = 40000 param 30 at 32402 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 32489 Absolute Reference = null param 32 at 32576 ----------- MNova page 1 Digital Resolution = 0.152587890625 was Digital Resolution 0.152587890625 Digital Resolution = 0.152587890625 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=421284 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38d/38d-H/38d-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: O An atom in this label has an invalid valence. !Jmol Warning: B An atom in this label has an invalid valence. !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 34 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 34 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Accepted unusual valence(s): O-1(2); B(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: O An atom in this label has an invalid valence. !Jmol Warning: B An atom in this label has an invalid valence. !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 34 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 34 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38d/38d.cdxml MF=null !rezip pattern found 38d/38d-B/38d-B.zip|21/ [IFDRepresentation type=null ref=[IFDReference 190 Procter::38d/38d-B/38d-B.zip|21/>as>38d_38d-B_38d-B.zip..21.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1488 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26553 param 1 at 26557 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/nHAvKRiiTVOGhmUZzVzf0Q/21/fid param 2 at 26808 ----------- MNova page 1 Title = nHAvKRiiTVOGhmUZzVzf0Q.21.fid was Title nHAvKRiiTVOGhmUZzVzf0Q.21.fid Title = nHAvKRiiTVOGhmUZzVzf0Q.21.fid param 3 at 27101 ----------- MNova page 1 Comment = B11zgbs.ucl CDCl3 {D:\500} tds 47 was Comment B11zgbs.ucl CDCl3 {D:\500} tds 47 Comment = B11zgbs.ucl CDCl3 {D:\500} tds 47 param 4 at 27274 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27397 Owner = root FROM acqus param 6 at 27486 Site = null param 7 at 27545 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 27658 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27747 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 27848 ----------- MNova page 1 Temperature = 298.1583 was Temperature 298.1583 FROM acqus Temperature = 298.1583 FROM acqus param 11 at 27953 ----------- MNova page 1 Pulse Sequence = zgbs was Pulse Sequence zgbs FROM acqus Pulse Sequence = zgbs FROM acqus param 12 at 28066 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28217 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 28380 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 28481 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28580 ----------- MNova page 1 Relaxation Delay = 0.3 was Relaxation Delay 0.3 FROM acqus Relaxation Delay = 0.3 FROM acqus param 17 at 28689 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28790 Presaturation Frequency = param 19 at 29123 ----------- MNova page 1 Acquisition Time = 0.7999912000000002 was Acquisition Time 0.7999912000000002 Acquisition Time = 0.7999912000000002 param 20 at 29348 ----------- MNova page 1 Acquisition Date = 2024-03-20T16:55:21 was Acquisition Date 2024-03-20T16:55:21 Acquisition Date = 2024-03-20T16:55:21 param 21 at 29587 ----------- MNova page 1 Modification Date = 2024-11-10T09:38:18 was Modification Date 2024-11-10T09:38:18 FROM acqus Modification Date = 2024-11-10T09:38:18 FROM acqus param 22 at 29748 Class = null param 23 at 29809 Purity = null param 24 at 29874 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 29959 ----------- MNova page 1 Spectrometer Frequency = 160.461579166 was Spectrometer Frequency 160.461579166 Spectrometer Frequency = 160.461579166 param 26 at 30080 ----------- MNova page 1 Spectral Width = 65789.4736842105 was Spectral Width 65789.4736842105 Spectral Width = 65789.4736842105 param 27 at 30191 ----------- MNova page 1 Lowest Frequency = -32894.7376320751 was Lowest Frequency -32894.7376320751 Lowest Frequency = -32894.7376320751 param 28 at 30308 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30379 ----------- MNova page 1 Acquired Size = 52631 was Acquired Size 52631 Acquired Size = 52631 param 30 at 30512 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30601 Absolute Reference = null param 32 at 30688 ----------- MNova page 1 Digital Resolution = 0.501933850740131 was Digital Resolution 0.501933850740131 Digital Resolution = 0.501933850740131 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=545008 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38d/38d-B/38d-B.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: O An atom in this label has an invalid valence. !Jmol Warning: B An atom in this label has an invalid valence. !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 34 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 34 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Accepted unusual valence(s): O-1(2); B(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: O An atom in this label has an invalid valence. !Jmol Warning: B An atom in this label has an invalid valence. !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 34 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 34 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38d/38d-B/38d.cdxml MF=null ! JCAMPDX Plugin TODO: accept JDX file 38d/38d-B/38d-B.jdx MNova version 14.3.3-33362 reading page 1 pos=1500 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28609 param 1 at 28613 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/JYz+B72JReGcXoD+sxBHLw/24/fid param 2 at 28864 ----------- MNova page 1 Title = JYz+B72JReGcXoD+sxBHLw.24.fid was Title JYz+B72JReGcXoD+sxBHLw.24.fid Title = JYz+B72JReGcXoD+sxBHLw.24.fid param 3 at 29157 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {D:\500} tds 47 was Comment C13CPD.ucl CDCl3 {D:\500} tds 47 Comment = C13CPD.ucl CDCl3 {D:\500} tds 47 param 4 at 29328 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29451 Owner = root FROM acqus param 6 at 29540 Site = null param 7 at 29599 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 29712 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29801 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29902 ----------- MNova page 1 Temperature = 298.1602 was Temperature 298.1602 FROM acqus Temperature = 298.1602 FROM acqus param 11 at 30007 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 30124 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30275 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 30438 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 30543 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30642 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 30747 ----------- MNova page 1 Pulse Width = 10.0 was Pulse Width 10 FROM acqus Pulse Width = 10 FROM acqus param 18 at 30844 Presaturation Frequency = param 19 at 31177 ----------- MNova page 1 Acquisition Time = 1.0878840000000003 was Acquisition Time 1.0878840000000003 Acquisition Time = 1.0878840000000003 param 20 at 31402 ----------- MNova page 1 Acquisition Date = 2024-03-23T07:08:30 was Acquisition Date 2024-03-23T07:08:30 Acquisition Date = 2024-03-23T07:08:30 param 21 at 31641 ----------- MNova page 1 Modification Date = 2024-11-10T09:37:13 was Modification Date 2024-11-10T09:37:13 FROM acqus Modification Date = 2024-11-10T09:37:13 FROM acqus param 22 at 31802 Class = null param 23 at 31863 Purity = null param 24 at 31928 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32013 ----------- MNova page 1 Spectrometer Frequency = 125.772879460623 was Spectrometer Frequency 125.772879460623 Spectrometer Frequency = 125.772879460623 param 26 at 32140 ----------- MNova page 1 Spectral Width = 35714.2857142857 was Spectral Width 35714.2857142857 Spectral Width = 35714.2857142857 param 27 at 32251 ----------- MNova page 1 Lowest Frequency = -2750.44452864811 was Lowest Frequency -2750.44452864811 Lowest Frequency = -2750.44452864811 param 28 at 32368 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 32439 ----------- MNova page 1 Acquired Size = 38853 was Acquired Size 38853 Acquired Size = 38853 param 30 at 32572 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 32661 Absolute Reference = null param 32 at 32748 ----------- MNova page 1 Digital Resolution = 0.272478376116071 was Digital Resolution 0.272478376116071 Digital Resolution = 0.272478376116071 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=438686 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38d/38d-C/38d-C.mnova ============================================= !rezip pattern found 38d/38d-C/38d-C.zip|24/ [IFDRepresentation type=null ref=[IFDReference 197 Procter::38d/38d-C/38d-C.zip|24/>as>38d_38d-C_38d-C.zip..24.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: O An atom in this label has an invalid valence. !Jmol Warning: B An atom in this label has an invalid valence. !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 34 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 34 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): O-1(2); B(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: O An atom in this label has an invalid valence. !Jmol Warning: B An atom in this label has an invalid valence. !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 34 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 34 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38d/38d-C/38d.cdxml MF=null ! JCAMPDX Plugin TODO: accept JDX file 38d/38d-C/38d-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1456 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28074 param 1 at 28078 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/aJwGClMUS46LAuVfDegJ7w/10/fid param 2 at 28329 ----------- MNova page 1 Title = aJwGClMUS46LAuVfDegJ7w.10.fid was Title aJwGClMUS46LAuVfDegJ7w.10.fid Title = aJwGClMUS46LAuVfDegJ7w.10.fid param 3 at 28622 ----------- MNova page 1 Comment = PROTON.ucl DMSO {D:\500} tds 33 was Comment PROTON.ucl DMSO {D:\500} tds 33 Comment = PROTON.ucl DMSO {D:\500} tds 33 param 4 at 28791 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28914 Owner = root FROM acqus param 6 at 29003 Site = null param 7 at 29062 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 29175 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29264 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 29363 ----------- MNova page 1 Temperature = 298.1601 was Temperature 298.1601 FROM acqus Temperature = 298.1601 FROM acqus param 11 at 29468 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29581 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29732 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 29895 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29994 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30093 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30198 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 30295 Presaturation Frequency = param 19 at 30628 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4 Acquisition Time = 4 param 20 at 30819 ----------- MNova page 1 Acquisition Date = 2023-09-27T20:01:29 was Acquisition Date 2023-09-27T20:01:29 Acquisition Date = 2023-09-27T20:01:29 param 21 at 31058 ----------- MNova page 1 Modification Date = 2024-11-09T11:38:20 was Modification Date 2024-11-09T11:38:20 FROM acqus Modification Date = 2024-11-09T11:38:20 FROM acqus param 22 at 31219 Class = null param 23 at 31280 Purity = null param 24 at 31345 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31430 ----------- MNova page 1 Spectrometer Frequency = 500.133088302 was Spectrometer Frequency 500.133088302 Spectrometer Frequency = 500.133088302 param 26 at 31551 ----------- MNova page 1 Spectral Width = 9999.99999999999 was Spectral Width 9999.99999999999 Spectral Width = 9999.99999999999 param 27 at 31662 ----------- MNova page 1 Lowest Frequency = -1916.39873403389 was Lowest Frequency -1916.39873403389 Lowest Frequency = -1916.39873403389 param 28 at 31779 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31848 ----------- MNova page 1 Acquired Size = 40000 was Acquired Size 40000 Acquired Size = 40000 param 30 at 31981 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 32068 Absolute Reference = null param 32 at 32155 ----------- MNova page 1 Digital Resolution = 0.152587890625 was Digital Resolution 0.152587890625 Digital Resolution = 0.152587890625 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=420472 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37g/37g-H/37g-H.mnova ============================================= !rezip pattern found 37g/37g-H/37g-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 205 Procter::37g/37g-H/37g-H.zip|10/>as>37g_37g-H_37g-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 48 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 48 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 48 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 48 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Omitted undefined stereo Omitted undefined stereo ! JCAMPDX Plugin TODO: accept JDX file 37g/37g-H/37g-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 48 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 48 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 48 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 48 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo Omitted undefined stereo ! JCAMPDX Plugin TODO: accept JDX file 37g/37g-B/37g-B.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 48 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 48 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 48 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 48 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo Omitted undefined stereo !rezip pattern found 37g/37g-B/37g-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 213 Procter::37g/37g-B/37g-B.zip|11/>as>37g_37g-B_37g-B.zip..11.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1456 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26707 param 1 at 26711 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/Po8rnJY9SMi$iRnrKcrpbA/11/fid param 2 at 26962 ----------- MNova page 1 Title = Po8rnJY9SMi$iRnrKcrpbA.11.fid was Title Po8rnJY9SMi$iRnrKcrpbA.11.fid Title = Po8rnJY9SMi$iRnrKcrpbA.11.fid param 3 at 27255 ----------- MNova page 1 Comment = B11.ucl DMSO {D:\500} tds 33 was Comment B11.ucl DMSO {D:\500} tds 33 Comment = B11.ucl DMSO {D:\500} tds 33 param 4 at 27418 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27541 Owner = root FROM acqus param 6 at 27630 Site = null param 7 at 27689 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 27802 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27891 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 27990 ----------- MNova page 1 Temperature = 298.1605 was Temperature 298.1605 FROM acqus Temperature = 298.1605 FROM acqus param 11 at 28095 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 28204 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28355 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 28518 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 28619 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28718 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 28823 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28924 Presaturation Frequency = param 19 at 29257 ----------- MNova page 1 Acquisition Time = 0.7999912000000002 was Acquisition Time 0.7999912000000002 Acquisition Time = 0.7999912000000002 param 20 at 29482 ----------- MNova page 1 Acquisition Date = 2023-09-28T15:23:35 was Acquisition Date 2023-09-28T15:23:35 Acquisition Date = 2023-09-28T15:23:35 param 21 at 29721 ----------- MNova page 1 Modification Date = 2024-11-09T11:39:14 was Modification Date 2024-11-09T11:39:14 FROM acqus Modification Date = 2024-11-09T11:39:14 FROM acqus param 22 at 29882 Class = null param 23 at 29943 Purity = null param 24 at 30008 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30093 ----------- MNova page 1 Spectrometer Frequency = 160.461579166 was Spectrometer Frequency 160.461579166 Spectrometer Frequency = 160.461579166 param 26 at 30214 ----------- MNova page 1 Spectral Width = 65789.4736842105 was Spectral Width 65789.4736842105 Spectral Width = 65789.4736842105 param 27 at 30325 ----------- MNova page 1 Lowest Frequency = -32894.7376320751 was Lowest Frequency -32894.7376320751 Lowest Frequency = -32894.7376320751 param 28 at 30442 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30513 ----------- MNova page 1 Acquired Size = 52631 was Acquired Size 52631 Acquired Size = 52631 param 30 at 30646 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30735 Absolute Reference = null param 32 at 30822 ----------- MNova page 1 Digital Resolution = 0.501933850740131 was Digital Resolution 0.501933850740131 Digital Resolution = 0.501933850740131 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=545307 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37g/37g-B/37g-B.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 1/3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 51 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 51 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 1/3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 51 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 51 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38c/38c.cdxml MF=null !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 1/3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 51 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 51 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 1/3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 51 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 51 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38c/38c-H/38c.cdxml MF=null MNova version 14.3.3-33362 reading page 1 pos=1656 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29060 param 1 at 29064 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/GBq7g$klRLeIi+fzrhE4eg/10/fid param 2 at 29315 ----------- MNova page 1 Title = RP457 weekend.10.fid was Title RP457 weekend.10.fid Title = RP457 weekend.10.fid param 3 at 29590 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {U:\400} tds 13 was Comment PROTON.ucl CDCl3 {U:\400} tds 13 Comment = PROTON.ucl CDCl3 {U:\400} tds 13 param 4 at 29761 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29884 Owner = aea FROM acqus param 6 at 29971 Site = null param 7 at 30030 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 30137 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30226 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30327 ----------- MNova page 1 Temperature = 293.982 was Temperature 293.982 FROM acqus Temperature = 293.982 FROM acqus param 11 at 30430 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30543 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30694 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 30863 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30962 ----------- MNova page 1 Receiver Gain = 287.0 was Receiver Gain 287 FROM acqus Receiver Gain = 287 FROM acqus param 16 at 31061 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31166 ----------- MNova page 1 Pulse Width = 14.0 was Pulse Width 14 FROM acqus Pulse Width = 14 FROM acqus param 18 at 31263 Presaturation Frequency = param 19 at 31596 ----------- MNova page 1 Acquisition Time = 3.9845889 was Acquisition Time 3.9845889 Acquisition Time = 3.9845889 param 20 at 31803 ----------- MNova page 1 Acquisition Date = 2024-02-06T14:54:00 was Acquisition Date 2024-02-06T14:54:00 Acquisition Date = 2024-02-06T14:54:00 param 21 at 32042 ----------- MNova page 1 Modification Date = 2024-11-10T09:45:43 was Modification Date 2024-11-10T09:45:43 FROM acqus Modification Date = 2024-11-10T09:45:43 FROM acqus param 22 at 32203 Class = null param 23 at 32264 Purity = null param 24 at 32329 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32414 ----------- MNova page 1 Spectrometer Frequency = 400.102470781281 was Spectrometer Frequency 400.102470781281 Spectrometer Frequency = 400.102470781281 param 26 at 32541 ----------- MNova page 1 Spectral Width = 8223.68421052632 was Spectral Width 8223.68421052632 Spectral Width = 8223.68421052632 param 27 at 32652 ----------- MNova page 1 Lowest Frequency = -1651.06130125182 was Lowest Frequency -1651.06130125182 Lowest Frequency = -1651.06130125182 param 28 at 32769 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 32838 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 32971 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 33058 Absolute Reference = null param 32 at 33145 ----------- MNova page 1 Digital Resolution = 0.125483462685033 was Digital Resolution 0.125483462685033 Digital Resolution = 0.125483462685033 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=364583 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38c/38c-H/38c-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 38c/38c-H/38c-H.jdx !rezip pattern found 38c/38c-H/38c-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 220 Procter::38c/38c-H/38c-H.zip|10/>as>38c_38c-H_38c-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 1/3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 51 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 51 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 1/3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 51 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 51 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38c/38c-B/38c.cdxml MF=null !rezip pattern found 38c/38c-B/38c-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 223 Procter::38c/38c-B/38c-B.zip|11/>as>38c_38c-B_38c-B.zip..11.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 38c/38c-B/38c-B.jdx MNova version 14.3.3-33362 reading page 1 pos=1678 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27667 param 1 at 27671 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/d8n2sJ+PQh+GEC9MQh56Ew/11/fid param 2 at 27922 ----------- MNova page 1 Title = RP457 weekend.11.fid was Title RP457 weekend.11.fid Title = RP457 weekend.11.fid param 3 at 28197 ----------- MNova page 1 Comment = B11.ucl CDCl3 {U:\400} tds 13 was Comment B11.ucl CDCl3 {U:\400} tds 13 Comment = B11.ucl CDCl3 {U:\400} tds 13 param 4 at 28362 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28485 Owner = aea FROM acqus param 6 at 28572 Site = null param 7 at 28631 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 28738 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28827 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 28928 ----------- MNova page 1 Temperature = 293.982 was Temperature 293.982 FROM acqus Temperature = 293.982 FROM acqus param 11 at 29031 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 29140 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29291 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 29460 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 29561 ----------- MNova page 1 Receiver Gain = 724.0 was Receiver Gain 724 FROM acqus Receiver Gain = 724 FROM acqus param 16 at 29660 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29765 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 29862 Presaturation Frequency = param 19 at 30195 ----------- MNova page 1 Acquisition Time = 0.9999332 was Acquisition Time 0.9999332 Acquisition Time = 0.9999332 param 20 at 30402 ----------- MNova page 1 Acquisition Date = 2024-02-06T14:58:00 was Acquisition Date 2024-02-06T14:58:00 Acquisition Date = 2024-02-06T14:58:00 param 21 at 30641 ----------- MNova page 1 Modification Date = 2024-11-10T09:49:33 was Modification Date 2024-11-10T09:49:33 FROM acqus Modification Date = 2024-11-10T09:49:33 FROM acqus param 22 at 30802 Class = null param 23 at 30863 Purity = null param 24 at 30928 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31013 ----------- MNova page 1 Spectrometer Frequency = 128.3673381341 was Spectrometer Frequency 128.3673381341 Spectrometer Frequency = 128.3673381341 param 26 at 31136 ----------- MNova page 1 Spectral Width = 51020.4081632652 was Spectral Width 51020.4081632652 Spectral Width = 51020.4081632652 param 27 at 31247 ----------- MNova page 1 Lowest Frequency = -26152.0388332461 was Lowest Frequency -26152.0388332461 Lowest Frequency = -26152.0388332461 param 28 at 31364 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 31435 ----------- MNova page 1 Acquired Size = 51017 was Acquired Size 51017 Acquired Size = 51017 param 30 at 31568 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31657 Absolute Reference = null param 32 at 31744 ----------- MNova page 1 Digital Resolution = 0.389254823022958 was Digital Resolution 0.389254823022958 Digital Resolution = 0.389254823022958 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=533883 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38c/38c-B/38c-B.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(quinolin-8-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(quinolin-8-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28409 param 1 at 28413 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/T+GYDxuJSXK2lCKFgKfrAg/10/fid param 2 at 28664 ----------- MNova page 1 Title = T+GYDxuJSXK2lCKFgKfrAg.10.fid was Title T+GYDxuJSXK2lCKFgKfrAg.10.fid Title = T+GYDxuJSXK2lCKFgKfrAg.10.fid param 3 at 28957 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 7 was Comment PROTON.ucl CDCl3 {C:\700} tds 7 Comment = PROTON.ucl CDCl3 {C:\700} tds 7 param 4 at 29126 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29249 Owner = nmrsu FROM acqus param 6 at 29340 Site = null param 7 at 29399 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 29512 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29601 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29702 ----------- MNova page 1 Temperature = 298.1489 was Temperature 298.1489 FROM acqus Temperature = 298.1489 FROM acqus param 11 at 29807 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29920 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30071 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 30244 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30343 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 30452 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30557 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 30658 Presaturation Frequency = param 19 at 30991 ----------- MNova page 1 Acquisition Time = 3.999959999999997 was Acquisition Time 3.999959999999997 Acquisition Time = 3.999959999999997 param 20 at 31214 ----------- MNova page 1 Acquisition Date = 2023-06-06T12:50:19 was Acquisition Date 2023-06-06T12:50:19 Acquisition Date = 2023-06-06T12:50:19 param 21 at 31453 ----------- MNova page 1 Modification Date = 2024-11-02T08:00:14 was Modification Date 2024-11-02T08:00:14 FROM acqus Modification Date = 2024-11-02T08:00:14 FROM acqus param 22 at 31614 Class = null param 23 at 31675 Purity = null param 24 at 31740 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31825 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 31946 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 32057 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 32174 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 32243 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 32376 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 32465 Absolute Reference = null param 32 at 32552 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=571886 avail=0 MestreLabIFDVendorPlugin done 1 pages for 6/6-H/6-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(quinolin-8-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(quinolin-8-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 6/6-H/6-H.jdx !rezip pattern found 6/6-H/6-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 234 Procter::6/6-H/6-H.zip|10/>as>6_6-H_6-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(quinolin-8-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(quinolin-8-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 6/6-C/6-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 238 Procter::6/6-C/6-C.zip|13/>as>6_6-C_6-C.zip..13.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27999 param 1 at 28003 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/m6x$LqD6TWSEIKWX26RuMg/13/fid param 2 at 28254 ----------- MNova page 1 Title = m6x$LqD6TWSEIKWX26RuMg.13.fid was Title m6x$LqD6TWSEIKWX26RuMg.13.fid Title = m6x$LqD6TWSEIKWX26RuMg.13.fid param 3 at 28547 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 7 was Comment C13CPD.ucl CDCl3 {C:\700} tds 7 Comment = C13CPD.ucl CDCl3 {C:\700} tds 7 param 4 at 28716 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28839 Owner = nmrsu FROM acqus param 6 at 28930 Site = null param 7 at 28989 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 29102 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29191 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29292 ----------- MNova page 1 Temperature = 298.1491 was Temperature 298.1491 FROM acqus Temperature = 298.1491 FROM acqus param 11 at 29397 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 29514 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29665 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29838 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 29943 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30042 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 30147 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 30248 Presaturation Frequency = param 19 at 30581 ----------- MNova page 1 Acquisition Time = 0.7864140000000003 was Acquisition Time 0.7864140000000003 Acquisition Time = 0.7864140000000003 param 20 at 30806 ----------- MNova page 1 Acquisition Date = 2023-06-06T17:28:11 was Acquisition Date 2023-06-06T17:28:11 Acquisition Date = 2023-06-06T17:28:11 param 21 at 31045 ----------- MNova page 1 Modification Date = 2024-11-02T08:01:04 was Modification Date 2024-11-02T08:01:04 FROM acqus Modification Date = 2024-11-02T08:01:04 FROM acqus param 22 at 31206 Class = null param 23 at 31267 Purity = null param 24 at 31332 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31417 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 31544 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 31655 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 31772 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 31843 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 31976 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 32065 Absolute Reference = null param 32 at 32152 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=423552 avail=0 MestreLabIFDVendorPlugin done 1 pages for 6/6-C/6-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 6/6-C/6-C.jdx !rezip pattern found 28/28-H/28-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 245 Procter::28/28-H/28-H.zip|10/>as>28_28-H_28-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27754 param 1 at 27758 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/gHtK0R+LS3KE5awfXU72Mg/10/fid param 2 at 28009 ----------- MNova page 1 Title = UHS-603-F1-FULL-DATA.10.fid was Title UHS-603-F1-FULL-DATA.10.fid Title = UHS-603-F1-FULL-DATA.10.fid param 3 at 28298 ----------- MNova page 1 Comment = PROTON.ucl DMSO {F:\600} tds 1 was Comment PROTON.ucl DMSO {F:\600} tds 1 Comment = PROTON.ucl DMSO {F:\600} tds 1 param 4 at 28465 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28588 Owner = Cryotool FROM acqus param 6 at 28685 Site = null param 7 at 28744 ----------- MNova page 1 Instrument = AV600 was Instrument AV600 FROM acqus Instrument = AV600 FROM acqus param 8 at 28851 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28940 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 29039 ----------- MNova page 1 Temperature = 298.0 was Temperature 298 FROM acqus Temperature = 298 FROM acqus param 11 at 29134 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29247 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29398 ----------- MNova page 1 Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) was Probe Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus param 14 at 29559 ----------- MNova page 1 Number of Scans = 4 was Number of Scans 4 FROM acqus Number of Scans = 4 FROM acqus param 15 at 29658 ----------- MNova page 1 Receiver Gain = 90.5 was Receiver Gain 90.5 FROM acqus Receiver Gain = 90.5 FROM acqus param 16 at 29759 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29864 ----------- MNova page 1 Pulse Width = 8.0 was Pulse Width 8 FROM acqus Pulse Width = 8 FROM acqus param 18 at 29959 Presaturation Frequency = param 19 at 30292 ----------- MNova page 1 Acquisition Time = 2.7262976 was Acquisition Time 2.7262976 Acquisition Time = 2.7262976 param 20 at 30499 ----------- MNova page 1 Acquisition Date = 2024-07-04T17:13:35 was Acquisition Date 2024-07-04T17:13:35 Acquisition Date = 2024-07-04T17:13:35 param 21 at 30738 ----------- MNova page 1 Modification Date = 2024-11-02T14:00:03 was Modification Date 2024-11-02T14:00:03 FROM acqus Modification Date = 2024-11-02T14:00:03 FROM acqus param 22 at 30899 Class = null param 23 at 30960 Purity = null param 24 at 31025 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31110 ----------- MNova page 1 Spectrometer Frequency = 600.133705802 was Spectrometer Frequency 600.133705802 Spectrometer Frequency = 600.133705802 param 26 at 31231 ----------- MNova page 1 Spectral Width = 12019.2307692308 was Spectral Width 12019.2307692308 Spectral Width = 12019.2307692308 param 27 at 31342 ----------- MNova page 1 Lowest Frequency = -2307.88503426977 was Lowest Frequency -2307.88503426977 Lowest Frequency = -2307.88503426977 param 28 at 31459 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31528 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 31661 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31750 Absolute Reference = null param 32 at 31837 ----------- MNova page 1 Digital Resolution = 0.0916994535006012 was Digital Resolution 0.0916994535006012 Digital Resolution = 0.0916994535006012 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=388507 avail=0 MestreLabIFDVendorPlugin done 1 pages for 28/28-H/28-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 28/28-H/28-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9302 BondOrdering is 9324 9323 0 9325 XmlChemDrawReader unassigned text: tert-butyl (R)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9302 BondOrdering is 9324 9323 0 9325 XmlChemDrawReader unassigned text: tert-butyl (R)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 28/28-C/28-C.jdx !rezip pattern found 28/28-C/28-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 254 Procter::28/28-C/28-C.zip|13/>as>28_28-C_28-C.zip..13.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28868 param 1 at 28872 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/gmtI+ARfRpiHdiNw5Ynnyg/13/fid param 2 at 29123 ----------- MNova page 1 Title = UHS-603-F1-FULL-DATA.13.fid was Title UHS-603-F1-FULL-DATA.13.fid Title = UHS-603-F1-FULL-DATA.13.fid param 3 at 29412 ----------- MNova page 1 Comment = C13CPD.ucl DMSO {F:\600} tds 1 was Comment C13CPD.ucl DMSO {F:\600} tds 1 Comment = C13CPD.ucl DMSO {F:\600} tds 1 param 4 at 29579 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29702 Owner = Cryotool FROM acqus param 6 at 29799 Site = null param 7 at 29858 ----------- MNova page 1 Instrument = AV600 was Instrument AV600 FROM acqus Instrument = AV600 FROM acqus param 8 at 29965 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30054 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 30153 ----------- MNova page 1 Temperature = 298.0 was Temperature 298 FROM acqus Temperature = 298 FROM acqus param 11 at 30248 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 30365 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30516 ----------- MNova page 1 Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) was Probe Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus Probe = Z107910_0003 (CP DCH 600S3 C/H-D-05 Z) FROM acqus param 14 at 30677 ----------- MNova page 1 Number of Scans = 512 was Number of Scans 512 FROM acqus Number of Scans = 512 FROM acqus param 15 at 30780 ----------- MNova page 1 Receiver Gain = 362.0 was Receiver Gain 362 FROM acqus Receiver Gain = 362 FROM acqus param 16 at 30879 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 30984 ----------- MNova page 1 Pulse Width = 7.0 was Pulse Width 7 FROM acqus Pulse Width = 7 FROM acqus param 18 at 31079 Presaturation Frequency = param 19 at 31412 ----------- MNova page 1 Acquisition Time = 0.9043968 was Acquisition Time 0.9043968 Acquisition Time = 0.9043968 param 20 at 31619 ----------- MNova page 1 Acquisition Date = 2024-07-04T17:52:14 was Acquisition Date 2024-07-04T17:52:14 Acquisition Date = 2024-07-04T17:52:14 param 21 at 31858 ----------- MNova page 1 Modification Date = 2024-11-02T14:00:40 was Modification Date 2024-11-02T14:00:40 FROM acqus Modification Date = 2024-11-02T14:00:40 FROM acqus param 22 at 32019 Class = null param 23 at 32080 Purity = null param 24 at 32145 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32230 ----------- MNova page 1 Spectrometer Frequency = 150.917897385 was Spectrometer Frequency 150.917897385 Spectrometer Frequency = 150.917897385 param 26 at 32351 ----------- MNova page 1 Spectral Width = 36231.8840579824 was Spectral Width 36231.8840579824 Spectral Width = 36231.8840579824 param 27 at 32462 ----------- MNova page 1 Lowest Frequency = -3093.06956523772 was Lowest Frequency -3093.06956523772 Lowest Frequency = -3093.06956523772 param 28 at 32579 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 32650 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 32783 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 32870 Absolute Reference = null param 32 at 32957 ----------- MNova page 1 Digital Resolution = 0.55285467617771 was Digital Resolution 0.55285467617771 Digital Resolution = 0.55285467617771 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=364541 avail=0 MestreLabIFDVendorPlugin done 1 pages for 28/28-C/28-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9302 BondOrdering is 9324 9323 0 9325 XmlChemDrawReader unassigned text: tert-butyl (R)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9302 BondOrdering is 9324 9323 0 9325 XmlChemDrawReader unassigned text: tert-butyl (R)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9302 BondOrdering is 9324 9323 0 9325 XmlChemDrawReader unassigned text: tert-butyl (R)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9302 BondOrdering is 9324 9323 0 9325 XmlChemDrawReader unassigned text: tert-butyl (R)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 17/17-H/17-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 258 Procter::17/17-H/17-H.zip|10/>as>17_17-H_17-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29859 param 1 at 29863 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/jAZCv6hOQBK1RpGLLGhXSQ/10/fid param 2 at 30114 ----------- MNova page 1 Title = RP259_700.10.fid was Title RP259_700.10.fid Title = RP259_700.10.fid param 3 at 30381 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 14 was Comment PROTON.ucl CDCl3 {C:\700} tds 14 Comment = PROTON.ucl CDCl3 {C:\700} tds 14 param 4 at 30552 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30675 Owner = nmrsu FROM acqus param 6 at 30766 Site = null param 7 at 30825 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30938 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31027 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31128 ----------- MNova page 1 Temperature = 298.047 was Temperature 298.047 FROM acqus Temperature = 298.047 FROM acqus param 11 at 31231 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31344 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31495 ----------- MNova page 1 Probe = Z123726_0032 (PA BBO 700S3 BB-H-D-05 Z) was Probe Z123726_0032 (PA BBO 700S3 BB-H-D-05 Z) FROM acqus Probe = Z123726_0032 (PA BBO 700S3 BB-H-D-05 Z) FROM acqus param 14 at 31658 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31757 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 31856 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31961 ----------- MNova page 1 Pulse Width = 16.0 was Pulse Width 16 FROM acqus Pulse Width = 16 FROM acqus param 18 at 32058 Presaturation Frequency = param 19 at 32391 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32598 ----------- MNova page 1 Acquisition Date = 2022-10-18T11:47:53 was Acquisition Date 2022-10-18T11:47:53 Acquisition Date = 2022-10-18T11:47:53 param 21 at 32837 ----------- MNova page 1 Modification Date = 2024-11-02T10:16:03 was Modification Date 2024-11-02T10:16:03 FROM acqus Modification Date = 2024-11-02T10:16:03 FROM acqus param 22 at 32998 Class = null param 23 at 33059 Purity = null param 24 at 33124 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33209 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33330 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33441 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33558 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33627 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33760 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33849 Absolute Reference = null param 32 at 33936 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574087 avail=0 MestreLabIFDVendorPlugin done 1 pages for 17/17-H/17-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 17/17-H/17-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)phenyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)phenyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)phenyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)phenyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 17/17-C/17-C.jdx !rezip pattern found 17/17-C/17-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 267 Procter::17/17-C/17-C.zip|13/>as>17_17-C_17-C.zip..13.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30121 param 1 at 30125 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/tY394elaTCyP$DxDtxkXzA/13/fid param 2 at 30376 ----------- MNova page 1 Title = RP259_700.13.fid was Title RP259_700.13.fid Title = RP259_700.13.fid param 3 at 30643 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 14 was Comment C13CPD.ucl CDCl3 {C:\700} tds 14 Comment = C13CPD.ucl CDCl3 {C:\700} tds 14 param 4 at 30814 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30937 Owner = nmrsu FROM acqus param 6 at 31028 Site = null param 7 at 31087 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31200 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31289 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31390 ----------- MNova page 1 Temperature = 298.0512 was Temperature 298.0512 FROM acqus Temperature = 298.0512 FROM acqus param 11 at 31495 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31612 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31763 ----------- MNova page 1 Probe = Z123726_0032 (PA BBO 700S3 BB-H-D-05 Z) was Probe Z123726_0032 (PA BBO 700S3 BB-H-D-05 Z) FROM acqus Probe = Z123726_0032 (PA BBO 700S3 BB-H-D-05 Z) FROM acqus param 14 at 31926 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32031 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32130 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32235 ----------- MNova page 1 Pulse Width = 12.0 was Pulse Width 12 FROM acqus Pulse Width = 12 FROM acqus param 18 at 32332 Presaturation Frequency = param 19 at 32665 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32872 ----------- MNova page 1 Acquisition Date = 2022-10-19T21:02:47 was Acquisition Date 2022-10-19T21:02:47 Acquisition Date = 2022-10-19T21:02:47 param 21 at 33111 ----------- MNova page 1 Modification Date = 2024-11-02T10:16:47 was Modification Date 2024-11-02T10:16:47 FROM acqus Modification Date = 2024-11-02T10:16:47 FROM acqus param 22 at 33272 Class = null param 23 at 33333 Purity = null param 24 at 33398 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33483 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33610 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33721 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33838 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33909 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34042 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34131 Absolute Reference = null param 32 at 34218 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426963 avail=0 MestreLabIFDVendorPlugin done 1 pages for 17/17-C/17-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)phenyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)phenyl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 10/10-H/10-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 270 Procter::10/10-H/10-H.zip|10/>as>10_10-H_10-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(1H-pyrazol-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(1H-pyrazol-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 10/10-H/10-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29843 param 1 at 29847 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/mP$wa8TxSBuTno9th$PNJA/10/fid param 2 at 30098 ----------- MNova page 1 Title = RP330 full char.10.fid was Title RP330 full char.10.fid Title = RP330 full char.10.fid param 3 at 30377 ----------- MNova page 1 Comment = PROTON.ucl DMSO {C:\700} tds 45 was Comment PROTON.ucl DMSO {C:\700} tds 45 Comment = PROTON.ucl DMSO {C:\700} tds 45 param 4 at 30546 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30669 Owner = nmrsu FROM acqus param 6 at 30760 Site = null param 7 at 30819 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30932 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31021 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 31120 ----------- MNova page 1 Temperature = 298.1496 was Temperature 298.1496 FROM acqus Temperature = 298.1496 FROM acqus param 11 at 31225 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31338 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31489 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31662 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31761 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31870 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31975 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32076 Presaturation Frequency = param 19 at 32409 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32616 ----------- MNova page 1 Acquisition Date = 2023-07-09T14:48:30 was Acquisition Date 2023-07-09T14:48:30 Acquisition Date = 2023-07-09T14:48:30 param 21 at 32855 ----------- MNova page 1 Modification Date = 2024-11-02T09:56:07 was Modification Date 2024-11-02T09:56:07 FROM acqus Modification Date = 2024-11-02T09:56:07 FROM acqus param 22 at 33016 Class = null param 23 at 33077 Purity = null param 24 at 33142 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33227 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33348 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33459 ----------- MNova page 1 Lowest Frequency = -2632.38024490511 was Lowest Frequency -2632.38024490511 Lowest Frequency = -2632.38024490511 param 28 at 33576 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33645 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33778 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33867 Absolute Reference = null param 32 at 33954 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574122 avail=0 MestreLabIFDVendorPlugin done 1 pages for 10/10-H/10-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(1H-pyrazol-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(1H-pyrazol-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 10/10-C/10-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30010 param 1 at 30014 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/ypH3wG90SSOoIcmzn3Uk2w/13/fid param 2 at 30265 ----------- MNova page 1 Title = RP330 full char.13.fid was Title RP330 full char.13.fid Title = RP330 full char.13.fid param 3 at 30544 ----------- MNova page 1 Comment = C13CPD.ucl DMSO {C:\700} tds 45 was Comment C13CPD.ucl DMSO {C:\700} tds 45 Comment = C13CPD.ucl DMSO {C:\700} tds 45 param 4 at 30713 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30836 Owner = nmrsu FROM acqus param 6 at 30927 Site = null param 7 at 30986 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31099 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31188 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 31287 ----------- MNova page 1 Temperature = 298.1499 was Temperature 298.1499 FROM acqus Temperature = 298.1499 FROM acqus param 11 at 31392 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31509 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31660 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31833 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31938 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32037 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32142 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32243 Presaturation Frequency = param 19 at 32576 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32783 ----------- MNova page 1 Acquisition Date = 2023-07-09T15:50:10 was Acquisition Date 2023-07-09T15:50:10 Acquisition Date = 2023-07-09T15:50:10 param 21 at 33022 ----------- MNova page 1 Modification Date = 2024-11-02T09:56:49 was Modification Date 2024-11-02T09:56:49 FROM acqus Modification Date = 2024-11-02T09:56:49 FROM acqus param 22 at 33183 Class = null param 23 at 33244 Purity = null param 24 at 33309 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33394 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33521 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33632 ----------- MNova page 1 Lowest Frequency = -2529.51059150913 was Lowest Frequency -2529.51059150913 Lowest Frequency = -2529.51059150913 param 28 at 33749 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33820 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33953 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34042 Absolute Reference = null param 32 at 34129 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426806 avail=0 MestreLabIFDVendorPlugin done 1 pages for 10/10-C/10-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(1H-pyrazol-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-phenyl-N-(1H-pyrazol-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 10/10-C/10-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 281 Procter::10/10-C/10-C.zip|13/>as>10_10-C_10-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-3-ylcarbamoyl)piperidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-3-ylcarbamoyl)piperidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-3-ylcarbamoyl)piperidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tert-butyl 4-(pyridin-3-ylcarbamoyl)piperidine-1-carboxylate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 22 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 22 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 19/19-H/19-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27386 param 1 at 27390 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/t161wGbBQt+MHcorNRuPAA/10/fid param 2 at 27641 ----------- MNova page 1 Title = t161wGbBQt+MHcorNRuPAA.10.fid was Title t161wGbBQt+MHcorNRuPAA.10.fid Title = t161wGbBQt+MHcorNRuPAA.10.fid param 3 at 27934 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 26 was Comment PROTON.ucl CDCl3 {C:\700} tds 26 Comment = PROTON.ucl CDCl3 {C:\700} tds 26 param 4 at 28105 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28228 Owner = nmrsu FROM acqus param 6 at 28319 Site = null param 7 at 28378 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 28491 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28580 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 28681 ----------- MNova page 1 Temperature = 298.0001 was Temperature 298.0001 FROM acqus Temperature = 298.0001 FROM acqus param 11 at 28786 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 28899 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29050 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29223 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29322 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 29431 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29536 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 29637 Presaturation Frequency = param 19 at 29970 ----------- MNova page 1 Acquisition Time = 3.999959999999997 was Acquisition Time 3.999959999999997 Acquisition Time = 3.999959999999997 param 20 at 30193 ----------- MNova page 1 Acquisition Date = 2024-05-14T15:47:50 was Acquisition Date 2024-05-14T15:47:50 Acquisition Date = 2024-05-14T15:47:50 param 21 at 30432 ----------- MNova page 1 Modification Date = 2024-11-02T10:34:37 was Modification Date 2024-11-02T10:34:37 FROM acqus Modification Date = 2024-11-02T10:34:37 FROM acqus param 22 at 30593 Class = null param 23 at 30654 Purity = null param 24 at 30719 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30804 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 30925 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 31036 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 31153 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31222 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 31355 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31444 Absolute Reference = null param 32 at 31531 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=569967 avail=0 MestreLabIFDVendorPlugin done 1 pages for 19/19-H/19-H.mnova ============================================= !rezip pattern found 19/19-H/19-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 287 Procter::19/19-H/19-H.zip|10/>as>19_19-H_19-H.zip..10.zip url:null doi:null]] !rezip pattern found 19/19-C/19-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 290 Procter::19/19-C/19-C.zip|13/>as>19_19-C_19-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28095 param 1 at 28099 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/+OKANpVvRJ2PwV66CaNSsw/13/fid param 2 at 28350 ----------- MNova page 1 Title = +OKANpVvRJ2PwV66CaNSsw.13.fid was Title +OKANpVvRJ2PwV66CaNSsw.13.fid Title = +OKANpVvRJ2PwV66CaNSsw.13.fid param 3 at 28643 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 26 was Comment C13CPD.ucl CDCl3 {C:\700} tds 26 Comment = C13CPD.ucl CDCl3 {C:\700} tds 26 param 4 at 28814 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28937 Owner = nmrsu FROM acqus param 6 at 29028 Site = null param 7 at 29087 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 29200 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29289 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29390 ----------- MNova page 1 Temperature = 297.999 was Temperature 297.999 FROM acqus Temperature = 297.999 FROM acqus param 11 at 29493 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 29610 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29761 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29934 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 30039 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30138 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 30243 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 30344 Presaturation Frequency = param 19 at 30677 ----------- MNova page 1 Acquisition Time = 0.7864140000000003 was Acquisition Time 0.7864140000000003 Acquisition Time = 0.7864140000000003 param 20 at 30902 ----------- MNova page 1 Acquisition Date = 2024-05-14T21:44:37 was Acquisition Date 2024-05-14T21:44:37 Acquisition Date = 2024-05-14T21:44:37 param 21 at 31141 ----------- MNova page 1 Modification Date = 2024-11-02T10:35:17 was Modification Date 2024-11-02T10:35:17 FROM acqus Modification Date = 2024-11-02T10:35:17 FROM acqus param 22 at 31302 Class = null param 23 at 31363 Purity = null param 24 at 31428 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31513 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 31640 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 31751 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 31868 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 31939 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 32072 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 32161 Absolute Reference = null param 32 at 32248 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=423665 avail=0 MestreLabIFDVendorPlugin done 1 pages for 19/19-C/19-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 19/19-C/19-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9292 BondOrdering is 9306 1722 1712 0 9294 BondOrdering is 9307 9308 0 9310 9296 BondOrdering is 1706 9309 0 9312 XmlChemDrawReader unassigned text: N-((3s,5s,7s)-adamantan-1-yl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9292 BondOrdering is 9306 1722 1712 0 9294 BondOrdering is 9307 9308 0 9310 9296 BondOrdering is 1706 9309 0 9312 XmlChemDrawReader unassigned text: N-((3s,5s,7s)-adamantan-1-yl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9292 BondOrdering is 9306 1722 1712 0 9294 BondOrdering is 9307 9308 0 9310 9296 BondOrdering is 1706 9309 0 9312 XmlChemDrawReader unassigned text: N-((3s,5s,7s)-adamantan-1-yl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9292 BondOrdering is 9306 1722 1712 0 9294 BondOrdering is 9307 9308 0 9310 9296 BondOrdering is 1706 9309 0 9312 XmlChemDrawReader unassigned text: N-((3s,5s,7s)-adamantan-1-yl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Omitted undefined stereo Omitted undefined stereo ! JCAMPDX Plugin TODO: accept JDX file 26/26-H/26-H.jdx !rezip pattern found 26/26-H/26-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 299 Procter::26/26-H/26-H.zip|10/>as>26_26-H_26-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29196 param 1 at 29200 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/9GeB6h3FQD21XH$87JOrWA/10/fid param 2 at 29451 ----------- MNova page 1 Title = RP360.10.fid was Title RP360.10.fid Title = RP360.10.fid param 3 at 29710 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 49 was Comment PROTON.ucl CDCl3 {C:\700} tds 49 Comment = PROTON.ucl CDCl3 {C:\700} tds 49 param 4 at 29881 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30004 Owner = nmrsu FROM acqus param 6 at 30095 Site = null param 7 at 30154 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30267 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30356 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30457 ----------- MNova page 1 Temperature = 298.0006 was Temperature 298.0006 FROM acqus Temperature = 298.0006 FROM acqus param 11 at 30562 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30675 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30826 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 30999 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31098 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31207 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31312 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 31413 Presaturation Frequency = param 19 at 31746 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 31953 ----------- MNova page 1 Acquisition Date = 2023-11-21T21:58:58 was Acquisition Date 2023-11-21T21:58:58 Acquisition Date = 2023-11-21T21:58:58 param 21 at 32192 ----------- MNova page 1 Modification Date = 2024-11-02T13:53:58 was Modification Date 2024-11-02T13:53:58 FROM acqus Modification Date = 2024-11-02T13:53:58 FROM acqus param 22 at 32353 Class = null param 23 at 32414 Purity = null param 24 at 32479 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32564 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 32685 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 32796 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 32913 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 32982 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33115 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33204 Absolute Reference = null param 32 at 33291 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=573436 avail=0 MestreLabIFDVendorPlugin done 1 pages for 26/26-H/26-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9292 BondOrdering is 9306 1722 1712 0 9294 BondOrdering is 9307 9308 0 9310 9296 BondOrdering is 1706 9309 0 9312 XmlChemDrawReader unassigned text: N-((3s,5s,7s)-adamantan-1-yl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 9292 BondOrdering is 9306 1722 1712 0 9294 BondOrdering is 9307 9308 0 9310 9296 BondOrdering is 1706 9309 0 9312 XmlChemDrawReader unassigned text: N-((3s,5s,7s)-adamantan-1-yl)-2-phenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 20 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 20 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo Omitted undefined stereo !rezip pattern found 26/26-C/26-C.zip|11/ [IFDRepresentation type=null ref=[IFDReference 303 Procter::26/26-C/26-C.zip|11/>as>26_26-C_26-C.zip..11.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29692 param 1 at 29696 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/wBL4pQP4SJib6MTYwPWG9g/11/fid param 2 at 29947 ----------- MNova page 1 Title = RP360.11.fid was Title RP360.11.fid Title = RP360.11.fid param 3 at 30206 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 49 was Comment C13CPD.ucl CDCl3 {C:\700} tds 49 Comment = C13CPD.ucl CDCl3 {C:\700} tds 49 param 4 at 30377 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30500 Owner = nmrsu FROM acqus param 6 at 30591 Site = null param 7 at 30650 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30763 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30852 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30953 ----------- MNova page 1 Temperature = 297.9994 was Temperature 297.9994 FROM acqus Temperature = 297.9994 FROM acqus param 11 at 31058 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31175 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31326 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31499 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31604 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 31703 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31808 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 31909 Presaturation Frequency = param 19 at 32242 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32449 ----------- MNova page 1 Acquisition Date = 2023-11-22T08:49:29 was Acquisition Date 2023-11-22T08:49:29 Acquisition Date = 2023-11-22T08:49:29 param 21 at 32688 ----------- MNova page 1 Modification Date = 2024-11-02T13:54:35 was Modification Date 2024-11-02T13:54:35 FROM acqus Modification Date = 2024-11-02T13:54:35 FROM acqus param 22 at 32849 Class = null param 23 at 32910 Purity = null param 24 at 32975 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33060 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33187 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33298 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33415 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33486 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33619 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33708 Absolute Reference = null param 32 at 33795 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426650 avail=0 MestreLabIFDVendorPlugin done 1 pages for 26/26-C/26-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 26/26-C/26-C.jdx !rezip pattern found 8/8-H/8-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 311 Procter::8/8-H/8-H.zip|10/>as>8_8-H_8-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29298 param 1 at 29302 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/Kbv9IMGZS5ube7KivqtJwA/10/fid param 2 at 29553 ----------- MNova page 1 Title = RP266 recryst IPA.10.fid was Title RP266 recryst IPA.10.fid Title = RP266 recryst IPA.10.fid param 3 at 29836 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 19 was Comment PROTON.ucl CDCl3 {C:\700} tds 19 Comment = PROTON.ucl CDCl3 {C:\700} tds 19 param 4 at 30007 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30130 Owner = nmrsu FROM acqus param 6 at 30221 Site = null param 7 at 30280 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30393 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30482 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30583 ----------- MNova page 1 Temperature = 298.0005 was Temperature 298.0005 FROM acqus Temperature = 298.0005 FROM acqus param 11 at 30688 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30801 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30952 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31125 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31224 ----------- MNova page 1 Receiver Gain = 23.83897 was Receiver Gain 23.83897 FROM acqus Receiver Gain = 23.83897 FROM acqus param 16 at 31333 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31438 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 31539 Presaturation Frequency = param 19 at 31872 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32079 ----------- MNova page 1 Acquisition Date = 2023-08-09T05:02:46 was Acquisition Date 2023-08-09T05:02:46 Acquisition Date = 2023-08-09T05:02:46 param 21 at 32318 ----------- MNova page 1 Modification Date = 2024-11-02T09:50:50 was Modification Date 2024-11-02T09:50:50 FROM acqus Modification Date = 2024-11-02T09:50:50 FROM acqus param 22 at 32479 Class = null param 23 at 32540 Purity = null param 24 at 32605 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32690 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 32811 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 32922 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33039 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33108 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33241 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33330 Absolute Reference = null param 32 at 33417 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=573166 avail=0 MestreLabIFDVendorPlugin done 1 pages for 8/8-H/8-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 8/8-H/8-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 1132 BondOrdering is 1140 1141 1518 ConnectionOrder is 1248 1249 XmlChemDrawReader unassigned text: tert-butyl 4-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 1019 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 1132 BondOrdering is 1140 1141 1518 ConnectionOrder is 1248 1249 XmlChemDrawReader unassigned text: tert-butyl 4-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 1019 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 1132 BondOrdering is 1140 1141 1518 ConnectionOrder is 1248 1249 XmlChemDrawReader unassigned text: tert-butyl 4-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 1019 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 1132 BondOrdering is 1140 1141 1518 ConnectionOrder is 1248 1249 XmlChemDrawReader unassigned text: tert-butyl 4-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 1019 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30337 param 1 at 30341 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/u1lZCgmZRmOEeA73NCoM9g/13/fid param 2 at 30592 ----------- MNova page 1 Title = RP266 recryst IPA.13.fid was Title RP266 recryst IPA.13.fid Title = RP266 recryst IPA.13.fid param 3 at 30875 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 19 was Comment C13CPD.ucl CDCl3 {C:\700} tds 19 Comment = C13CPD.ucl CDCl3 {C:\700} tds 19 param 4 at 31046 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31169 Owner = nmrsu FROM acqus param 6 at 31260 Site = null param 7 at 31319 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31432 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31521 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31622 ----------- MNova page 1 Temperature = 298.0001 was Temperature 298.0001 FROM acqus Temperature = 298.0001 FROM acqus param 11 at 31727 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31844 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31995 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32168 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32273 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32372 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32477 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32578 Presaturation Frequency = param 19 at 32911 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 33118 ----------- MNova page 1 Acquisition Date = 2023-08-09T12:30:10 was Acquisition Date 2023-08-09T12:30:10 Acquisition Date = 2023-08-09T12:30:10 param 21 at 33357 ----------- MNova page 1 Modification Date = 2024-11-02T09:50:00 was Modification Date 2024-11-02T09:50:00 FROM acqus Modification Date = 2024-11-02T09:50:00 FROM acqus param 22 at 33518 Class = null param 23 at 33579 Purity = null param 24 at 33644 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33729 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33856 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33967 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 34084 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 34155 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34288 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34377 Absolute Reference = null param 32 at 34464 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427342 avail=0 MestreLabIFDVendorPlugin done 1 pages for 8/8-C/8-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 8/8-C/8-C.jdx !rezip pattern found 8/8-C/8-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 320 Procter::8/8-C/8-C.zip|13/>as>8_8-C_8-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 1132 BondOrdering is 1140 1141 1518 ConnectionOrder is 1248 1249 XmlChemDrawReader unassigned text: tert-butyl 4-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 1019 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 1132 BondOrdering is 1140 1141 1518 ConnectionOrder is 1248 1249 XmlChemDrawReader unassigned text: tert-butyl 4-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate XmlCdxReader attaching fragment 1019 NBoc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 21/21-H/21-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29934 param 1 at 29938 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/dBoka3tCT9eMNxR9h0qcKw/10/fid param 2 at 30189 ----------- MNova page 1 Title = RP329 char.10.fid was Title RP329 char.10.fid Title = RP329 char.10.fid param 3 at 30458 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 28 was Comment PROTON.ucl CDCl3 {C:\700} tds 28 Comment = PROTON.ucl CDCl3 {C:\700} tds 28 param 4 at 30629 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30752 Owner = nmrsu FROM acqus param 6 at 30843 Site = null param 7 at 30902 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31015 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31104 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31205 ----------- MNova page 1 Temperature = 298.1508 was Temperature 298.1508 FROM acqus Temperature = 298.1508 FROM acqus param 11 at 31310 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31423 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31574 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31747 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31846 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31955 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32060 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32161 Presaturation Frequency = param 19 at 32494 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32701 ----------- MNova page 1 Acquisition Date = 2023-05-31T04:06:24 was Acquisition Date 2023-05-31T04:06:24 Acquisition Date = 2023-05-31T04:06:24 param 21 at 32940 ----------- MNova page 1 Modification Date = 2024-11-02T10:39:07 was Modification Date 2024-11-02T10:39:07 FROM acqus Modification Date = 2024-11-02T10:39:07 FROM acqus param 22 at 33101 Class = null param 23 at 33162 Purity = null param 24 at 33227 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33312 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33433 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33544 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33661 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33730 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33863 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33952 Absolute Reference = null param 32 at 34039 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574259 avail=0 MestreLabIFDVendorPlugin done 1 pages for 21/21-H/21-H.mnova ============================================= !rezip pattern found 21/21-H/21-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 326 Procter::21/21-H/21-H.zip|10/>as>21_21-H_21-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 21/21-C/21-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 329 Procter::21/21-C/21-C.zip|13/>as>21_21-C_21-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)benzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 21/21-C/21-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30101 param 1 at 30105 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/tfSMdeR6RLC7XJtaJRtDyQ/13/fid param 2 at 30356 ----------- MNova page 1 Title = RP329 char.13.fid was Title RP329 char.13.fid Title = RP329 char.13.fid param 3 at 30625 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 28 was Comment C13CPD.ucl CDCl3 {C:\700} tds 28 Comment = C13CPD.ucl CDCl3 {C:\700} tds 28 param 4 at 30796 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30919 Owner = nmrsu FROM acqus param 6 at 31010 Site = null param 7 at 31069 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31182 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31271 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31372 ----------- MNova page 1 Temperature = 298.1502 was Temperature 298.1502 FROM acqus Temperature = 298.1502 FROM acqus param 11 at 31477 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31594 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31745 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31918 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32023 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32122 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32227 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32328 Presaturation Frequency = param 19 at 32661 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32868 ----------- MNova page 1 Acquisition Date = 2023-05-31T05:47:57 was Acquisition Date 2023-05-31T05:47:57 Acquisition Date = 2023-05-31T05:47:57 param 21 at 33107 ----------- MNova page 1 Modification Date = 2024-11-02T10:39:54 was Modification Date 2024-11-02T10:39:54 FROM acqus Modification Date = 2024-11-02T10:39:54 FROM acqus param 22 at 33268 Class = null param 23 at 33329 Purity = null param 24 at 33394 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33479 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33606 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33717 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33834 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33905 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34038 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34127 Absolute Reference = null param 32 at 34214 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426930 avail=0 MestreLabIFDVendorPlugin done 1 pages for 21/21-C/21-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 27 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 27 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 27 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 27 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 38b/38b-C/38b-C.zip|14/ [IFDRepresentation type=null ref=[IFDReference 335 Procter::38b/38b-C/38b-C.zip|14/>as>38b_38b-C_38b-C.zip..14.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1614 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29982 param 1 at 29986 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/R4zvXnDXRI6WlBqt4VzxFg/14/fid param 2 at 30237 ----------- MNova page 1 Title = RP462 sieves 700 MHz.14.fid was Title RP462 sieves 700 MHz.14.fid Title = RP462 sieves 700 MHz.14.fid param 3 at 30526 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 34 was Comment C13CPD.ucl CDCl3 {C:\700} tds 34 Comment = C13CPD.ucl CDCl3 {C:\700} tds 34 param 4 at 30697 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30820 Owner = nmrsu FROM acqus param 6 at 30911 Site = null param 7 at 30970 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31083 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31172 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31273 ----------- MNova page 1 Temperature = 297.998 was Temperature 297.998 FROM acqus Temperature = 297.998 FROM acqus param 11 at 31376 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31493 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31644 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31817 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31922 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32021 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32126 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32227 Presaturation Frequency = param 19 at 32560 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32767 ----------- MNova page 1 Acquisition Date = 2024-09-13T19:35:36 was Acquisition Date 2024-09-13T19:35:36 Acquisition Date = 2024-09-13T19:35:36 param 21 at 33006 ----------- MNova page 1 Modification Date = 2024-11-10T09:42:16 was Modification Date 2024-11-10T09:42:16 FROM acqus Modification Date = 2024-11-10T09:42:16 FROM acqus param 22 at 33167 Class = null param 23 at 33228 Purity = null param 24 at 33293 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33378 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33505 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33616 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33733 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33804 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33937 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34026 Absolute Reference = null param 32 at 34113 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426974 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38b/38b-C/38b-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 38b/38b-C/38b-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 27 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 27 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 27 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 27 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 38b/38b-B/38b-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 341 Procter::38b/38b-B/38b-B.zip|11/>as>38b_38b-B_38b-B.zip..11.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 38b/38b-B/38b-B.jdx MNova version 14.3.3-33362 reading page 1 pos=1614 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27464 param 1 at 27468 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/XNUDUcz8TdOA0Z0OiKLHMQ/11/fid param 2 at 27719 ----------- MNova page 1 Title = RP462 sieves 700 MHz.11.fid was Title RP462 sieves 700 MHz.11.fid Title = RP462 sieves 700 MHz.11.fid param 3 at 28008 ----------- MNova page 1 Comment = B11zgbs.ucl CDCl3 {C:\700} tds 34 was Comment B11zgbs.ucl CDCl3 {C:\700} tds 34 Comment = B11zgbs.ucl CDCl3 {C:\700} tds 34 param 4 at 28181 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28304 Owner = nmrsu FROM acqus param 6 at 28395 Site = null param 7 at 28454 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 28567 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28656 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 28757 ----------- MNova page 1 Temperature = 298.0007 was Temperature 298.0007 FROM acqus Temperature = 298.0007 FROM acqus param 11 at 28862 ----------- MNova page 1 Pulse Sequence = zgbs was Pulse Sequence zgbs FROM acqus Pulse Sequence = zgbs FROM acqus param 12 at 28975 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29126 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29299 ----------- MNova page 1 Number of Scans = 256 was Number of Scans 256 FROM acqus Number of Scans = 256 FROM acqus param 15 at 29402 ----------- MNova page 1 Receiver Gain = 22.90833 was Receiver Gain 22.90833 FROM acqus Receiver Gain = 22.90833 FROM acqus param 16 at 29511 ----------- MNova page 1 Relaxation Delay = 0.4 was Relaxation Delay 0.4 FROM acqus Relaxation Delay = 0.4 FROM acqus param 17 at 29620 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 29721 Presaturation Frequency = param 19 at 30054 ----------- MNova page 1 Acquisition Time = 0.599995 was Acquisition Time 0.5999950 Acquisition Time = 0.5999950 param 20 at 30261 ----------- MNova page 1 Acquisition Date = 2024-09-13T11:35:04 was Acquisition Date 2024-09-13T11:35:04 Acquisition Date = 2024-09-13T11:35:04 param 21 at 30500 ----------- MNova page 1 Modification Date = 2024-11-10T09:43:01 was Modification Date 2024-11-10T09:43:01 FROM acqus Modification Date = 2024-11-10T09:43:01 FROM acqus param 22 at 30661 Class = null param 23 at 30722 Purity = null param 24 at 30787 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30872 ----------- MNova page 1 Spectrometer Frequency = 224.700111909 was Spectrometer Frequency 224.700111909 Spectrometer Frequency = 224.700111909 param 26 at 30993 ----------- MNova page 1 Spectral Width = 90909.0909090909 was Spectral Width 90909.0909090909 Spectral Width = 90909.0909090909 param 27 at 31104 ----------- MNova page 1 Lowest Frequency = -45454.5502110417 was Lowest Frequency -45454.5502110417 Lowest Frequency = -45454.5502110417 param 28 at 31221 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 31292 ----------- MNova page 1 Acquired Size = 54545 was Acquired Size 54545 Acquired Size = 54545 param 30 at 31425 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31514 Absolute Reference = null param 32 at 31601 ----------- MNova page 1 Digital Resolution = 0.693581321022727 was Digital Resolution 0.693581321022727 Digital Resolution = 0.693581321022727 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=561807 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38b/38b-B/38b-B.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 27 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 27 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 27 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 27 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1614 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29356 param 1 at 29360 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/QlZ$pMpFRQ+IQByiEYTdGg/10/fid param 2 at 29611 ----------- MNova page 1 Title = RP462 sieves 700 MHz.10.fid was Title RP462 sieves 700 MHz.10.fid Title = RP462 sieves 700 MHz.10.fid param 3 at 29900 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 34 was Comment PROTON.ucl CDCl3 {C:\700} tds 34 Comment = PROTON.ucl CDCl3 {C:\700} tds 34 param 4 at 30071 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30194 Owner = nmrsu FROM acqus param 6 at 30285 Site = null param 7 at 30344 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30457 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30546 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30647 ----------- MNova page 1 Temperature = 297.998 was Temperature 297.998 FROM acqus Temperature = 297.998 FROM acqus param 11 at 30750 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30863 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31014 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31187 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31286 ----------- MNova page 1 Receiver Gain = 16.23079 was Receiver Gain 16.23079 FROM acqus Receiver Gain = 16.23079 FROM acqus param 16 at 31395 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31500 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 31601 Presaturation Frequency = param 19 at 31934 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32141 ----------- MNova page 1 Acquisition Date = 2024-09-13T11:28:40 was Acquisition Date 2024-09-13T11:28:40 Acquisition Date = 2024-09-13T11:28:40 param 21 at 32380 ----------- MNova page 1 Modification Date = 2024-11-10T09:41:23 was Modification Date 2024-11-10T09:41:23 FROM acqus Modification Date = 2024-11-10T09:41:23 FROM acqus param 22 at 32541 Class = null param 23 at 32602 Purity = null param 24 at 32667 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32752 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 32873 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 32984 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33101 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33170 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33303 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33392 Absolute Reference = null param 32 at 33479 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=573386 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38b/38b-H/38b-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 27 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 27 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 27 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 27 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 38b/38b-H/38b-H.jdx !rezip pattern found 38b/38b-H/38b-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 350 Procter::38b/38b-H/38b-H.zip|10/>as>38b_38b-H_38b-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 37f/37f-B/37f-B.jdx MNova version 14.3.3-33362 reading page 1 pos=1500 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27471 param 1 at 27475 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/oLs9+IoMTcC+amoDmC8GjA/10/fid param 2 at 27726 ----------- MNova page 1 Title = RP135 vac frac.10.fid was Title RP135 vac frac.10.fid Title = RP135 vac frac.10.fid param 3 at 28003 F19.ucl None {U:\400} tds 13 was Comment RP135 vac frac F19.ucl None {U:\400} tds 13 param 4 at 28198 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28321 Owner = aea FROM acqus param 6 at 28408 Site = null param 7 at 28467 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 28574 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28663 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 28762 ----------- MNova page 1 Temperature = 298.1645 was Temperature 298.1645 FROM acqus Temperature = 298.1645 FROM acqus param 11 at 28867 ----------- MNova page 1 Pulse Sequence = zgflqn was Pulse Sequence zgflqn FROM acqus Pulse Sequence = zgflqn FROM acqus param 12 at 28984 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29135 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 29304 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 29405 ----------- MNova page 1 Receiver Gain = 645.0 was Receiver Gain 645 FROM acqus Receiver Gain = 645 FROM acqus param 16 at 29504 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29609 ----------- MNova page 1 Pulse Width = 14.65 was Pulse Width 14.65 FROM acqus Pulse Width = 14.65 FROM acqus param 18 at 29712 Presaturation Frequency = param 19 at 30045 ----------- MNova page 1 Acquisition Time = 0.7340032 was Acquisition Time 0.7340032 Acquisition Time = 0.7340032 param 20 at 30252 ----------- MNova page 1 Acquisition Date = 2021-10-07T16:18:00 was Acquisition Date 2021-10-07T16:18:00 Acquisition Date = 2021-10-07T16:18:00 param 21 at 30491 ----------- MNova page 1 Modification Date = 2024-11-09T08:46:42 was Modification Date 2024-11-09T08:46:42 FROM acqus Modification Date = 2024-11-09T08:46:42 FROM acqus param 22 at 30652 Class = null param 23 at 30713 Purity = null param 24 at 30778 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30863 ----------- MNova page 1 Spectrometer Frequency = 376.432490997498 was Spectrometer Frequency 376.432490997498 Spectrometer Frequency = 376.432490997498 param 26 at 30990 ----------- MNova page 1 Spectral Width = 89285.7142857142 was Spectral Width 89285.7142857142 Spectral Width = 89285.7142857142 param 27 at 31101 ----------- MNova page 1 Lowest Frequency = -82289.8713579931 was Lowest Frequency -82289.8713579931 Lowest Frequency = -82289.8713579931 param 28 at 31218 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 31289 ----------- MNova page 1 Acquired Size = 65536 was Acquired Size 65536 Acquired Size = 65536 param 30 at 31422 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31511 Absolute Reference = null param 32 at 31598 ----------- MNova page 1 Digital Resolution = 0.681195940290178 was Digital Resolution 0.681195940290178 Digital Resolution = 0.681195940290178 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=650027 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37f/37f-B/37f-B.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate XmlCdxReader attaching fragment 12882 CF3 XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 12876 CF3 XmlCdxReader attaching fragment 12875 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 43 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 43 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate XmlCdxReader attaching fragment 12882 CF3 XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 12876 CF3 XmlCdxReader attaching fragment 12875 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 43 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 43 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 37f/37f-B/37f-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 359 Procter::37f/37f-B/37f-B.zip|11/>as>37f_37f-B_37f-B.zip..11.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 37f/37f-C/37f-C.jdx MNova version 14.3.3-33362 reading page 1 pos=2294 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30129 param 1 at 30133 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/KjDXHJ7iQmyniAU4lthvxA/10/fid param 2 at 30384 ----------- MNova page 1 Title = RP135 vac frac 13C 500.10.fid was Title RP135 vac frac 13C 500.10.fid Title = RP135 vac frac 13C 500.10.fid param 3 at 30677 C13CPD.ucl None {D:\500} tds 11 was Comment RP135 vac frac 13 C C13CPD.ucl None {D:\500} tds 11 param 4 at 30888 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31011 Owner = nmrsu FROM acqus param 6 at 31102 Site = null param 7 at 31161 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 31274 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31363 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 31462 ----------- MNova page 1 Temperature = 304.1935 was Temperature 304.1935 FROM acqus Temperature = 304.1935 FROM acqus param 11 at 31567 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31684 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31835 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 31998 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32103 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32202 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32307 ----------- MNova page 1 Pulse Width = 10.0 was Pulse Width 10 FROM acqus Pulse Width = 10 FROM acqus param 18 at 32404 Presaturation Frequency = param 19 at 32737 ----------- MNova page 1 Acquisition Time = 1.0878839 was Acquisition Time 1.0878839 Acquisition Time = 1.0878839 param 20 at 32944 ----------- MNova page 1 Acquisition Date = 2021-10-08T22:12:01 was Acquisition Date 2021-10-08T22:12:01 Acquisition Date = 2021-10-08T22:12:01 param 21 at 33183 ----------- MNova page 1 Modification Date = 2024-11-09T08:44:25 was Modification Date 2024-11-09T08:44:25 FROM acqus Modification Date = 2024-11-09T08:44:25 FROM acqus param 22 at 33344 Class = null param 23 at 33405 Purity = null param 24 at 33470 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33555 ----------- MNova page 1 Spectrometer Frequency = 125.772879460623 was Spectrometer Frequency 125.772879460623 Spectrometer Frequency = 125.772879460623 param 26 at 33682 ----------- MNova page 1 Spectral Width = 35714.2857142857 was Spectral Width 35714.2857142857 Spectral Width = 35714.2857142857 param 27 at 33793 ----------- MNova page 1 Lowest Frequency = -2766.21042429128 was Lowest Frequency -2766.21042429128 Lowest Frequency = -2766.21042429128 param 28 at 33910 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33981 ----------- MNova page 1 Acquired Size = 38853 was Acquired Size 38853 Acquired Size = 38853 param 30 at 34114 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34203 Absolute Reference = null param 32 at 34290 ----------- MNova page 1 Digital Resolution = 0.272478376116071 was Digital Resolution 0.272478376116071 Digital Resolution = 0.272478376116071 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=440911 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37f/37f-C/37f-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate XmlCdxReader attaching fragment 12882 CF3 XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 12876 CF3 XmlCdxReader attaching fragment 12875 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 43 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 43 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate XmlCdxReader attaching fragment 12882 CF3 XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 12876 CF3 XmlCdxReader attaching fragment 12875 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 43 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 43 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 37f/37f-C/37f-C.zip|10/ [IFDRepresentation type=null ref=[IFDReference 366 Procter::37f/37f-C/37f-C.zip|10/>as>37f_37f-C_37f-C.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate XmlCdxReader attaching fragment 12884 CF3 XmlCdxReader attaching fragment 12883 CF3 XmlCdxReader attaching fragment 12882 CF3 XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 43 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 43 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate XmlCdxReader attaching fragment 12884 CF3 XmlCdxReader attaching fragment 12883 CF3 XmlCdxReader attaching fragment 12882 CF3 XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 43 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 43 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 37f/37f-F/37f-F.jdx !rezip pattern found 37f/37f-F/37f-F.zip|10/ [IFDRepresentation type=null ref=[IFDReference 371 Procter::37f/37f-F/37f-F.zip|10/>as>37f_37f-F_37f-F.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate XmlCdxReader attaching fragment 12882 CF3 XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 12876 CF3 XmlCdxReader attaching fragment 12875 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 43 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 43 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate XmlCdxReader attaching fragment 12882 CF3 XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 12876 CF3 XmlCdxReader attaching fragment 12875 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 43 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 43 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1500 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27471 param 1 at 27475 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/htxDalEaShiS+eJyMfQfSQ/10/fid param 2 at 27726 ----------- MNova page 1 Title = RP135 vac frac.10.fid was Title RP135 vac frac.10.fid Title = RP135 vac frac.10.fid param 3 at 28003 F19.ucl None {U:\400} tds 13 was Comment RP135 vac frac F19.ucl None {U:\400} tds 13 param 4 at 28198 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28321 Owner = aea FROM acqus param 6 at 28408 Site = null param 7 at 28467 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 28574 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28663 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 28762 ----------- MNova page 1 Temperature = 298.1645 was Temperature 298.1645 FROM acqus Temperature = 298.1645 FROM acqus param 11 at 28867 ----------- MNova page 1 Pulse Sequence = zgflqn was Pulse Sequence zgflqn FROM acqus Pulse Sequence = zgflqn FROM acqus param 12 at 28984 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29135 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 29304 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 29405 ----------- MNova page 1 Receiver Gain = 645.0 was Receiver Gain 645 FROM acqus Receiver Gain = 645 FROM acqus param 16 at 29504 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29609 ----------- MNova page 1 Pulse Width = 14.65 was Pulse Width 14.65 FROM acqus Pulse Width = 14.65 FROM acqus param 18 at 29712 Presaturation Frequency = param 19 at 30045 ----------- MNova page 1 Acquisition Time = 0.7340032 was Acquisition Time 0.7340032 Acquisition Time = 0.7340032 param 20 at 30252 ----------- MNova page 1 Acquisition Date = 2021-10-07T16:18:00 was Acquisition Date 2021-10-07T16:18:00 Acquisition Date = 2021-10-07T16:18:00 param 21 at 30491 ----------- MNova page 1 Modification Date = 2024-11-09T08:48:28 was Modification Date 2024-11-09T08:48:28 FROM acqus Modification Date = 2024-11-09T08:48:28 FROM acqus param 22 at 30652 Class = null param 23 at 30713 Purity = null param 24 at 30778 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30863 ----------- MNova page 1 Spectrometer Frequency = 376.432490997498 was Spectrometer Frequency 376.432490997498 Spectrometer Frequency = 376.432490997498 param 26 at 30990 ----------- MNova page 1 Spectral Width = 89285.7142857142 was Spectral Width 89285.7142857142 Spectral Width = 89285.7142857142 param 27 at 31101 ----------- MNova page 1 Lowest Frequency = -82289.8713579931 was Lowest Frequency -82289.8713579931 Lowest Frequency = -82289.8713579931 param 28 at 31218 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 31289 ----------- MNova page 1 Acquired Size = 65536 was Acquired Size 65536 Acquired Size = 65536 param 30 at 31422 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31511 Absolute Reference = null param 32 at 31598 ----------- MNova page 1 Digital Resolution = 0.681195940290178 was Digital Resolution 0.681195940290178 Digital Resolution = 0.681195940290178 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=650027 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37f/37f-F/37f-F.mnova ============================================= MNova version 14.3.3-33362 reading page 1 pos=1480 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29036 param 1 at 29040 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/C8eYAPYeS82vzA1jVuFsXQ/14/fid param 2 at 29291 ----------- MNova page 1 Title = RP183 apr 24.14.fid was Title RP183 apr 24.14.fid Title = RP183 apr 24.14.fid param 3 at 29564 ----------- MNova page 1 Comment = C13CPD.ucl CD3CN {U:\400} tds 23 was Comment C13CPD.ucl CD3CN {U:\400} tds 23 Comment = C13CPD.ucl CD3CN {U:\400} tds 23 param 4 at 29735 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29858 Owner = aea FROM acqus param 6 at 29945 Site = null param 7 at 30004 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 30111 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30200 ----------- MNova page 1 Solvent = CD3CN was Solvent CD3CN FROM acqus Solvent = CD3CN FROM acqus param 10 at 30301 ----------- MNova page 1 Temperature = 296.4915 was Temperature 296.4915 FROM acqus Temperature = 296.4915 FROM acqus param 11 at 30406 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 30523 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30674 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 30843 ----------- MNova page 1 Number of Scans = 128 was Number of Scans 128 FROM acqus Number of Scans = 128 FROM acqus param 15 at 30946 ----------- MNova page 1 Receiver Gain = 1030.0 was Receiver Gain 1030 FROM acqus Receiver Gain = 1030 FROM acqus param 16 at 31047 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31152 ----------- MNova page 1 Pulse Width = 10.0 was Pulse Width 10 FROM acqus Pulse Width = 10 FROM acqus param 18 at 31249 Presaturation Frequency = param 19 at 31582 ----------- MNova page 1 Acquisition Time = 0.9999472 was Acquisition Time 0.9999472 Acquisition Time = 0.9999472 param 20 at 31789 ----------- MNova page 1 Acquisition Date = 2024-04-09T20:00:00 was Acquisition Date 2024-04-09T20:00:00 Acquisition Date = 2024-04-09T20:00:00 param 21 at 32028 ----------- MNova page 1 Modification Date = 2024-11-09T09:25:44 was Modification Date 2024-11-09T09:25:44 FROM acqus Modification Date = 2024-11-09T09:25:44 FROM acqus param 22 at 32189 Class = null param 23 at 32250 Purity = null param 24 at 32315 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32400 ----------- MNova page 1 Spectrometer Frequency = 100.618303699253 was Spectrometer Frequency 100.618303699253 Spectrometer Frequency = 100.618303699253 param 26 at 32527 ----------- MNova page 1 Spectral Width = 28195.4887218046 was Spectral Width 28195.4887218046 Spectral Width = 28195.4887218046 param 27 at 32638 ----------- MNova page 1 Lowest Frequency = -876.852540456286 was Lowest Frequency -876.852540456286 Lowest Frequency = -876.852540456286 param 28 at 32755 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 32826 ----------- MNova page 1 Acquired Size = 28194 was Acquired Size 28194 Acquired Size = 28194 param 30 at 32959 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 33046 Absolute Reference = null param 32 at 33133 ----------- MNova page 1 Digital Resolution = 0.430229014920114 was Digital Resolution 0.430229014920114 Digital Resolution = 0.430229014920114 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=328273 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37a/37a-C/37a-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 37a/37a-C/37a-C.jdx !rezip pattern found 37a/37a-C/37a-C.zip|14/ [IFDRepresentation type=null ref=[IFDReference 380 Procter::37a/37a-C/37a-C.zip|14/>as>37a_37a-C_37a-C.zip..14.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 37a/37a-B/37a-B.jdx MNova version 14.3.3-33362 reading page 1 pos=1480 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27331 param 1 at 27335 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/WHZIOKJuTuG23GocoS0LWQ/11/fid param 2 at 27586 ----------- MNova page 1 Title = WHZIOKJuTuG23GocoS0LWQ.11.fid was Title WHZIOKJuTuG23GocoS0LWQ.11.fid Title = WHZIOKJuTuG23GocoS0LWQ.11.fid param 3 at 27879 B11.ucl CD3CN {D:\500} tds 13 was Comment RP183 B(OHFiP)3 B11.ucl CD3CN {D:\500} tds 13 param 4 at 28078 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28201 Owner = root FROM acqus param 6 at 28290 Site = null param 7 at 28349 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 28462 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28551 ----------- MNova page 1 Solvent = CD3CN was Solvent CD3CN FROM acqus Solvent = CD3CN FROM acqus param 10 at 28652 ----------- MNova page 1 Temperature = 298.1595 was Temperature 298.1595 FROM acqus Temperature = 298.1595 FROM acqus param 11 at 28757 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 28866 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29017 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 29180 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 29281 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 29380 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 29485 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 29586 Presaturation Frequency = param 19 at 29919 ----------- MNova page 1 Acquisition Time = 0.7999912000000002 was Acquisition Time 0.7999912000000002 Acquisition Time = 0.7999912000000002 param 20 at 30144 ----------- MNova page 1 Acquisition Date = 2022-05-06T16:29:32 was Acquisition Date 2022-05-06T16:29:32 Acquisition Date = 2022-05-06T16:29:32 param 21 at 30383 ----------- MNova page 1 Modification Date = 2024-11-09T09:26:35 was Modification Date 2024-11-09T09:26:35 FROM acqus Modification Date = 2024-11-09T09:26:35 FROM acqus param 22 at 30544 Class = null param 23 at 30605 Purity = null param 24 at 30670 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30755 ----------- MNova page 1 Spectrometer Frequency = 160.461579166 was Spectrometer Frequency 160.461579166 Spectrometer Frequency = 160.461579166 param 26 at 30876 ----------- MNova page 1 Spectral Width = 65789.4736842105 was Spectral Width 65789.4736842105 Spectral Width = 65789.4736842105 param 27 at 30987 ----------- MNova page 1 Lowest Frequency = -32894.7376320751 was Lowest Frequency -32894.7376320751 Lowest Frequency = -32894.7376320751 param 28 at 31104 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 31175 ----------- MNova page 1 Acquired Size = 52631 was Acquired Size 52631 Acquired Size = 52631 param 30 at 31308 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31397 Absolute Reference = null param 32 at 31484 ----------- MNova page 1 Digital Resolution = 0.501933850740131 was Digital Resolution 0.501933850740131 Digital Resolution = 0.501933850740131 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=546464 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37a/37a-B/37a-B.mnova ============================================= !rezip pattern found 37a/37a-B/37a-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 386 Procter::37a/37a-B/37a-B.zip|11/>as>37a_37a-B_37a-B.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 37a/37a-H/37a-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 390 Procter::37a/37a-H/37a-H.zip|10/>as>37a_37a-H_37a-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1480 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28078 param 1 at 28082 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/mg8k4070TTGFXtEaHFD$dg/10/fid param 2 at 28333 ----------- MNova page 1 Title = mg8k4070TTGFXtEaHFD$dg.10.fid was Title mg8k4070TTGFXtEaHFD$dg.10.fid Title = mg8k4070TTGFXtEaHFD$dg.10.fid param 3 at 28626 PROTON.ucl CD3CN {D:\500} tds 13 was Comment RP183 B(OHFiP)3 PROTON.ucl CD3CN {D:\500} tds 13 param 4 at 28831 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28954 Owner = root FROM acqus param 6 at 29043 Site = null param 7 at 29102 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 29215 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29304 ----------- MNova page 1 Solvent = CD3CN was Solvent CD3CN FROM acqus Solvent = CD3CN FROM acqus param 10 at 29405 ----------- MNova page 1 Temperature = 298.1699 was Temperature 298.1699 FROM acqus Temperature = 298.1699 FROM acqus param 11 at 29510 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29623 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29774 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 29937 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30036 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30135 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30240 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 30337 Presaturation Frequency = param 19 at 30670 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4 Acquisition Time = 4 param 20 at 30861 ----------- MNova page 1 Acquisition Date = 2022-05-06T16:26:01 was Acquisition Date 2022-05-06T16:26:01 Acquisition Date = 2022-05-06T16:26:01 param 21 at 31100 ----------- MNova page 1 Modification Date = 2024-11-09T09:23:46 was Modification Date 2024-11-09T09:23:46 FROM acqus Modification Date = 2024-11-09T09:23:46 FROM acqus param 22 at 31261 Class = null param 23 at 31322 Purity = null param 24 at 31387 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31472 ----------- MNova page 1 Spectrometer Frequency = 500.133088302 was Spectrometer Frequency 500.133088302 Spectrometer Frequency = 500.133088302 param 26 at 31593 ----------- MNova page 1 Spectral Width = 9999.99999999999 was Spectral Width 9999.99999999999 Spectral Width = 9999.99999999999 param 27 at 31704 ----------- MNova page 1 Lowest Frequency = -1911.69758799999 was Lowest Frequency -1911.69758799999 Lowest Frequency = -1911.69758799999 param 28 at 31821 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31890 ----------- MNova page 1 Acquired Size = 40000 was Acquired Size 40000 Acquired Size = 40000 param 30 at 32023 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 32110 Absolute Reference = null param 32 at 32197 ----------- MNova page 1 Digital Resolution = 0.152587890625 was Digital Resolution 0.152587890625 Digital Resolution = 0.152587890625 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=420501 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37a/37a-H/37a-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 37a/37a-H/37a-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 37a/37a-F/37a-F.jdx MNova version 14.3.3-33362 reading page 1 pos=1480 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27659 param 1 at 27663 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/lKOG8ALDRzScXX9obSAmAQ/13/fid param 2 at 27914 ----------- MNova page 1 Title = RP183 apr 24.13.fid was Title RP183 apr 24.13.fid Title = RP183 apr 24.13.fid param 3 at 28187 ----------- MNova page 1 Comment = F19CPD.ucl CD3CN {U:\400} tds 23 was Comment F19CPD.ucl CD3CN {U:\400} tds 23 Comment = F19CPD.ucl CD3CN {U:\400} tds 23 param 4 at 28358 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28481 Owner = aea FROM acqus param 6 at 28568 Site = null param 7 at 28627 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 28734 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28823 ----------- MNova page 1 Solvent = CD3CN was Solvent CD3CN FROM acqus Solvent = CD3CN FROM acqus param 10 at 28924 ----------- MNova page 1 Temperature = 294.3405 was Temperature 294.3405 FROM acqus Temperature = 294.3405 FROM acqus param 11 at 29029 ----------- MNova page 1 Pulse Sequence = zgfhigqn.2 was Pulse Sequence zgfhigqn.2 FROM acqus Pulse Sequence = zgfhigqn.2 FROM acqus param 12 at 29154 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29305 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 29474 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 29575 ----------- MNova page 1 Receiver Gain = 90.5 was Receiver Gain 90.5 FROM acqus Receiver Gain = 90.5 FROM acqus param 16 at 29676 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29781 ----------- MNova page 1 Pulse Width = 11.6 was Pulse Width 11.6 FROM acqus Pulse Width = 11.6 FROM acqus param 18 at 29882 Presaturation Frequency = param 19 at 30215 ----------- MNova page 1 Acquisition Time = 0.6640981 was Acquisition Time 0.6640981 Acquisition Time = 0.6640981 param 20 at 30422 ----------- MNova page 1 Acquisition Date = 2024-04-09T16:19:00 was Acquisition Date 2024-04-09T16:19:00 Acquisition Date = 2024-04-09T16:19:00 param 21 at 30661 ----------- MNova page 1 Modification Date = 2024-11-09T09:24:51 was Modification Date 2024-11-09T09:24:51 FROM acqus Modification Date = 2024-11-09T09:24:51 FROM acqus param 22 at 30822 Class = null param 23 at 30883 Purity = null param 24 at 30948 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31033 ----------- MNova page 1 Spectrometer Frequency = 376.424961594439 was Spectrometer Frequency 376.424961594439 Spectrometer Frequency = 376.424961594439 param 26 at 31160 ----------- MNova page 1 Spectral Width = 98684.2105263158 was Spectral Width 98684.2105263158 Spectral Width = 98684.2105263158 param 27 at 31271 ----------- MNova page 1 Lowest Frequency = -94518.5232728075 was Lowest Frequency -94518.5232728075 Lowest Frequency = -94518.5232728075 param 28 at 31388 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 31459 ----------- MNova page 1 Acquired Size = 65536 was Acquired Size 65536 Acquired Size = 65536 param 30 at 31592 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31681 Absolute Reference = null param 32 at 31768 ----------- MNova page 1 Digital Resolution = 0.752900776110197 was Digital Resolution 0.752900776110197 Digital Resolution = 0.752900776110197 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=650358 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37a/37a-F/37a-F.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate XmlCdxReader attaching fragment 12881 CF3 XmlCdxReader attaching fragment 12880 CF3 XmlCdxReader attaching fragment 12879 CF3 XmlCdxReader attaching fragment 12878 CF3 XmlCdxReader attaching fragment 12877 CF3 XmlCdxReader attaching fragment 1559 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 37a/37a-F/37a-F.zip|13/ [IFDRepresentation type=null ref=[IFDReference 399 Procter::37a/37a-F/37a-F.zip|13/>as>37a_37a-F_37a-F.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: (2-chlorophenyl)boronic acid !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 10 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 10 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: (2-chlorophenyl)boronic acid !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 10 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 10 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 38e/38e-B/38e-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 401 Procter::38e/38e-B/38e-B.zip|11/>as>38e_38e-B_38e-B.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: (2-chlorophenyl)boronic acid !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 10 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 10 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: (2-chlorophenyl)boronic acid !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 10 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 10 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1432 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26600 param 1 at 26604 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/$1z6PVEQQhe0pta96RF3Pg/11/fid param 2 at 26855 ----------- MNova page 1 Title = $1z6PVEQQhe0pta96RF3Pg.11.fid was Title $1z6PVEQQhe0pta96RF3Pg.11.fid Title = $1z6PVEQQhe0pta96RF3Pg.11.fid param 3 at 27148 ----------- MNova page 1 Comment = B11zgbs.ucl None {D:\500} tds 43 was Comment B11zgbs.ucl None {D:\500} tds 43 Comment = B11zgbs.ucl None {D:\500} tds 43 param 4 at 27319 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27442 Owner = root FROM acqus param 6 at 27531 Site = null param 7 at 27590 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 27703 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27792 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 27891 ----------- MNova page 1 Temperature = 298.1612 was Temperature 298.1612 FROM acqus Temperature = 298.1612 FROM acqus param 11 at 27996 ----------- MNova page 1 Pulse Sequence = zgbs was Pulse Sequence zgbs FROM acqus Pulse Sequence = zgbs FROM acqus param 12 at 28109 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28260 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 28423 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 28524 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28623 ----------- MNova page 1 Relaxation Delay = 0.3 was Relaxation Delay 0.3 FROM acqus Relaxation Delay = 0.3 FROM acqus param 17 at 28732 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28833 Presaturation Frequency = param 19 at 29166 ----------- MNova page 1 Acquisition Time = 0.7999912000000002 was Acquisition Time 0.7999912000000002 Acquisition Time = 0.7999912000000002 param 20 at 29391 ----------- MNova page 1 Acquisition Date = 2025-01-09T10:08:02 was Acquisition Date 2025-01-09T10:08:02 Acquisition Date = 2025-01-09T10:08:02 param 21 at 29630 ----------- MNova page 1 Modification Date = 2025-02-12T07:24:18 was Modification Date 2025-02-12T07:24:18 FROM acqus Modification Date = 2025-02-12T07:24:18 FROM acqus param 22 at 29791 Class = null param 23 at 29852 Purity = null param 24 at 29917 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30002 ----------- MNova page 1 Spectrometer Frequency = 160.461579166 was Spectrometer Frequency 160.461579166 Spectrometer Frequency = 160.461579166 param 26 at 30123 ----------- MNova page 1 Spectral Width = 65789.4736842105 was Spectral Width 65789.4736842105 Spectral Width = 65789.4736842105 param 27 at 30234 ----------- MNova page 1 Lowest Frequency = -32886.9728840548 was Lowest Frequency -32886.9728840548 Lowest Frequency = -32886.9728840548 param 28 at 30351 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30422 ----------- MNova page 1 Acquired Size = 52631 was Acquired Size 52631 Acquired Size = 52631 param 30 at 30555 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30644 Absolute Reference = null param 32 at 30731 ----------- MNova page 1 Digital Resolution = 0.501933850740131 was Digital Resolution 0.501933850740131 Digital Resolution = 0.501933850740131 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=545122 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38e/38e-B/38e-B.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 38e/38e-B/38e-B.jdx ! JCAMPDX Plugin TODO: accept JDX file 38e/38e-H/38e-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: (2-chlorophenyl)boronic acid !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 10 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 10 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: (2-chlorophenyl)boronic acid !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 10 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 10 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27867 param 1 at 27871 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/YNFEsPo8QbS0ZC3yp6eVRA/10/fid param 2 at 28122 ----------- MNova page 1 Title = YNFEsPo8QbS0ZC3yp6eVRA.10.fid was Title YNFEsPo8QbS0ZC3yp6eVRA.10.fid Title = YNFEsPo8QbS0ZC3yp6eVRA.10.fid param 3 at 28415 ----------- MNova page 1 Comment = PROTON.ucl None {D:\500} tds 43 was Comment PROTON.ucl None {D:\500} tds 43 Comment = PROTON.ucl None {D:\500} tds 43 param 4 at 28584 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28707 Owner = root FROM acqus param 6 at 28796 Site = null param 7 at 28855 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 28968 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29057 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 29156 ----------- MNova page 1 Temperature = 298.1559 was Temperature 298.1559 FROM acqus Temperature = 298.1559 FROM acqus param 11 at 29261 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29374 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29525 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 29688 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29787 ----------- MNova page 1 Receiver Gain = 6.792268 was Receiver Gain 6.792268 FROM acqus Receiver Gain = 6.792268 FROM acqus param 16 at 29896 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30001 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 30098 Presaturation Frequency = param 19 at 30431 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4 Acquisition Time = 4 param 20 at 30622 ----------- MNova page 1 Acquisition Date = 2025-01-09T10:06:08 was Acquisition Date 2025-01-09T10:06:08 Acquisition Date = 2025-01-09T10:06:08 param 21 at 30861 ----------- MNova page 1 Modification Date = 2025-02-12T08:53:39 was Modification Date 2025-02-12T08:53:39 FROM acqus Modification Date = 2025-02-12T08:53:39 FROM acqus param 22 at 31022 Class = null param 23 at 31083 Purity = null param 24 at 31148 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31233 ----------- MNova page 1 Spectrometer Frequency = 500.133088302 was Spectrometer Frequency 500.133088302 Spectrometer Frequency = 500.133088302 param 26 at 31354 ----------- MNova page 1 Spectral Width = 9999.99999999999 was Spectral Width 9999.99999999999 Spectral Width = 9999.99999999999 param 27 at 31465 ----------- MNova page 1 Lowest Frequency = -1887.64672640393 was Lowest Frequency -1887.64672640393 Lowest Frequency = -1887.64672640393 param 28 at 31582 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31651 ----------- MNova page 1 Acquired Size = 40000 was Acquired Size 40000 Acquired Size = 40000 param 30 at 31784 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 31871 Absolute Reference = null param 32 at 31958 ----------- MNova page 1 Digital Resolution = 0.152587890625 was Digital Resolution 0.152587890625 Digital Resolution = 0.152587890625 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=420230 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38e/38e-H/38e-H.mnova ============================================= !rezip pattern found 38e/38e-H/38e-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 410 Procter::38e/38e-H/38e-H.zip|10/>as>38e_38e-H_38e-H.zip..10.zip url:null doi:null]] !rezip pattern found 36/36-H/36-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 414 Procter::36/36-H/36-H.zip|10/>as>36_36-H_36-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 18 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 18 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 18 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 18 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 36/36-H/36-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29965 param 1 at 29969 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/x1pXskfpR06f194eXXybGQ/10/fid param 2 at 30220 ----------- MNova page 1 Title = RP264 xtals 1.10.fid was Title RP264 xtals 1.10.fid Title = RP264 xtals 1.10.fid param 3 at 30495 ----------- MNova page 1 Comment = PROTON.ucl DMSO {C:\700} tds 6 was Comment PROTON.ucl DMSO {C:\700} tds 6 Comment = PROTON.ucl DMSO {C:\700} tds 6 param 4 at 30662 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30785 Owner = nmrsu FROM acqus param 6 at 30876 Site = null param 7 at 30935 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31048 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31137 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 31236 ----------- MNova page 1 Temperature = 298.1454 was Temperature 298.1454 FROM acqus Temperature = 298.1454 FROM acqus param 11 at 31341 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31454 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31605 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31778 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31877 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31986 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32091 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32192 Presaturation Frequency = param 19 at 32525 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32732 ----------- MNova page 1 Acquisition Date = 2023-02-09T03:18:47 was Acquisition Date 2023-02-09T03:18:47 Acquisition Date = 2023-02-09T03:18:47 param 21 at 32971 ----------- MNova page 1 Modification Date = 2024-11-02T14:36:39 was Modification Date 2024-11-02T14:36:39 FROM acqus Modification Date = 2024-11-02T14:36:39 FROM acqus param 22 at 33132 Class = null param 23 at 33193 Purity = null param 24 at 33258 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33343 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33464 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33575 ----------- MNova page 1 Lowest Frequency = -2632.38024490511 was Lowest Frequency -2632.38024490511 Lowest Frequency = -2632.38024490511 param 28 at 33692 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33761 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33894 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33983 Absolute Reference = null param 32 at 34070 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574900 avail=0 MestreLabIFDVendorPlugin done 1 pages for 36/36-H/36-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 18 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 18 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 18 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 18 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29604 param 1 at 29608 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/4NZX48bTQp+24f4EiwZMkQ/13/fid param 2 at 29859 ----------- MNova page 1 Title = RP264 xtals 1.13.fid was Title RP264 xtals 1.13.fid Title = RP264 xtals 1.13.fid param 3 at 30134 ----------- MNova page 1 Comment = C13CPD.ucl DMSO {C:\700} tds 6 was Comment C13CPD.ucl DMSO {C:\700} tds 6 Comment = C13CPD.ucl DMSO {C:\700} tds 6 param 4 at 30301 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30424 Owner = nmrsu FROM acqus param 6 at 30515 Site = null param 7 at 30574 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30687 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30776 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 30875 ----------- MNova page 1 Temperature = 298.147 was Temperature 298.147 FROM acqus Temperature = 298.147 FROM acqus param 11 at 30978 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31095 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31246 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31419 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31524 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 31623 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31728 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 31829 Presaturation Frequency = param 19 at 32162 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32369 ----------- MNova page 1 Acquisition Date = 2023-02-09T04:35:37 was Acquisition Date 2023-02-09T04:35:37 Acquisition Date = 2023-02-09T04:35:37 param 21 at 32608 ----------- MNova page 1 Modification Date = 2024-11-02T14:37:16 was Modification Date 2024-11-02T14:37:16 FROM acqus Modification Date = 2024-11-02T14:37:16 FROM acqus param 22 at 32769 Class = null param 23 at 32830 Purity = null param 24 at 32895 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32980 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33107 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33218 ----------- MNova page 1 Lowest Frequency = -2529.51059150913 was Lowest Frequency -2529.51059150913 Lowest Frequency = -2529.51059150913 param 28 at 33335 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33406 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33539 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33628 Absolute Reference = null param 32 at 33715 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426520 avail=0 MestreLabIFDVendorPlugin done 1 pages for 36/36-C/36-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 36/36-C/36-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 18 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 18 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-1H-indazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 18 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 18 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 36/36-C/36-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 425 Procter::36/36-C/36-C.zip|13/>as>36_36-C_36-C.zip..13.zip url:null doi:null]] !rezip pattern found 31/31-H/31-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 427 Procter::31/31-H/31-H.zip|10/>as>31_31-H_31-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30083 param 1 at 30087 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/C+TQoXMwSp6LXjUJjhG6lw/10/fid param 2 at 30338 ----------- MNova page 1 Title = RP314 char.10.fid was Title RP314 char.10.fid Title = RP314 char.10.fid param 3 at 30607 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 27 was Comment PROTON.ucl CDCl3 {C:\700} tds 27 Comment = PROTON.ucl CDCl3 {C:\700} tds 27 param 4 at 30778 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30901 Owner = nmrsu FROM acqus param 6 at 30992 Site = null param 7 at 31051 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31164 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31253 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31354 ----------- MNova page 1 Temperature = 298.1476 was Temperature 298.1476 FROM acqus Temperature = 298.1476 FROM acqus param 11 at 31459 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31572 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31723 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31896 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31995 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 32104 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32209 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32310 Presaturation Frequency = param 19 at 32643 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32850 ----------- MNova page 1 Acquisition Date = 2023-03-15T13:24:43 was Acquisition Date 2023-03-15T13:24:43 Acquisition Date = 2023-03-15T13:24:43 param 21 at 33089 ----------- MNova page 1 Modification Date = 2024-11-02T14:05:54 was Modification Date 2024-11-02T14:05:54 FROM acqus Modification Date = 2024-11-02T14:05:54 FROM acqus param 22 at 33250 Class = null param 23 at 33311 Purity = null param 24 at 33376 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33461 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33582 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33693 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33810 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33879 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 34012 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34101 Absolute Reference = null param 32 at 34188 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574555 avail=0 MestreLabIFDVendorPlugin done 1 pages for 31/31-H/31-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 31/31-H/31-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-2-(thiophen-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-2-(thiophen-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 31/31-C/31-C.jdx !rezip pattern found 31/31-C/31-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 436 Procter::31/31-C/31-C.zip|13/>as>31_31-C_31-C.zip..13.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30165 param 1 at 30169 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/sj7DOB+aRyunkFf995kRHg/13/fid param 2 at 30420 ----------- MNova page 1 Title = RP314 char.13.fid was Title RP314 char.13.fid Title = RP314 char.13.fid param 3 at 30689 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 27 was Comment C13CPD.ucl CDCl3 {C:\700} tds 27 Comment = C13CPD.ucl CDCl3 {C:\700} tds 27 param 4 at 30860 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30983 Owner = nmrsu FROM acqus param 6 at 31074 Site = null param 7 at 31133 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31246 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31335 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31436 ----------- MNova page 1 Temperature = 298.1513 was Temperature 298.1513 FROM acqus Temperature = 298.1513 FROM acqus param 11 at 31541 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31658 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31809 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31982 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32087 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32186 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32291 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32392 Presaturation Frequency = param 19 at 32725 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32932 ----------- MNova page 1 Acquisition Date = 2023-03-15T19:06:26 was Acquisition Date 2023-03-15T19:06:26 Acquisition Date = 2023-03-15T19:06:26 param 21 at 33171 ----------- MNova page 1 Modification Date = 2024-11-02T14:06:32 was Modification Date 2024-11-02T14:06:32 FROM acqus Modification Date = 2024-11-02T14:06:32 FROM acqus param 22 at 33332 Class = null param 23 at 33393 Purity = null param 24 at 33458 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33543 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33670 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33781 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33898 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33969 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34102 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34191 Absolute Reference = null param 32 at 34278 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427056 avail=0 MestreLabIFDVendorPlugin done 1 pages for 31/31-C/31-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-2-(thiophen-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-2-(thiophen-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-2-(thiophen-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(pyridin-2-yl)-2-(thiophen-3-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 30/30-C/30-C.jdx !rezip pattern found 30/30-C/30-C.zip|11/ [IFDRepresentation type=null ref=[IFDReference 442 Procter::30/30-C/30-C.zip|11/>as>30_30-C_30-C.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 29 BondOrdering is 30 34 0 36 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 29 BondOrdering is 30 34 0 36 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1372 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29741 param 1 at 29745 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/eZ8WELcOTVqG87pzHcvNDw/11/fid param 2 at 29996 ----------- MNova page 1 Title = RP603 14-25 13C.11.fid was Title RP603 14-25 13C.11.fid Title = RP603 14-25 13C.11.fid param 3 at 30275 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 22 was Comment C13CPD.ucl CDCl3 {C:\700} tds 22 Comment = C13CPD.ucl CDCl3 {C:\700} tds 22 param 4 at 30446 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30569 Owner = nmrsu FROM acqus param 6 at 30660 Site = null param 7 at 30719 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30832 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30921 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31022 ----------- MNova page 1 Temperature = 297.9993 was Temperature 297.9993 FROM acqus Temperature = 297.9993 FROM acqus param 11 at 31127 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31244 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31395 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31568 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31673 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 31772 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31877 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 31978 Presaturation Frequency = param 19 at 32311 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32518 ----------- MNova page 1 Acquisition Date = 2025-01-15T19:22:06 was Acquisition Date 2025-01-15T19:22:06 Acquisition Date = 2025-01-15T19:22:06 param 21 at 32757 ----------- MNova page 1 Modification Date = 2025-01-23T15:26:44 was Modification Date 2025-01-23T15:26:44 FROM acqus Modification Date = 2025-01-23T15:26:44 FROM acqus param 22 at 32918 Class = null param 23 at 32979 Purity = null param 24 at 33044 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33129 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33256 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33367 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33484 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33555 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33688 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33777 Absolute Reference = null param 32 at 33864 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426748 avail=0 MestreLabIFDVendorPlugin done 1 pages for 30/30-C/30-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 29 BondOrdering is 30 34 0 36 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 29 BondOrdering is 30 34 0 36 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 30/30-H/30-1H.jdx MNova version 14.3.3-33362 reading page 1 pos=1374 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29400 param 1 at 29404 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/0pDiAE7CRPG0zY$ZkZW5Rw/10/fid param 2 at 29655 ----------- MNova page 1 Title = RP603 14-25 13C.10.fid was Title RP603 14-25 13C.10.fid Title = RP603 14-25 13C.10.fid param 3 at 29934 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 22 was Comment PROTON.ucl CDCl3 {C:\700} tds 22 Comment = PROTON.ucl CDCl3 {C:\700} tds 22 param 4 at 30105 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30228 Owner = nmrsu FROM acqus param 6 at 30319 Site = null param 7 at 30378 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30491 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30580 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30681 ----------- MNova page 1 Temperature = 297.9985 was Temperature 297.9985 FROM acqus Temperature = 297.9985 FROM acqus param 11 at 30786 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30899 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31050 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31223 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31322 ----------- MNova page 1 Receiver Gain = 34.67487 was Receiver Gain 34.67487 FROM acqus Receiver Gain = 34.67487 FROM acqus param 16 at 31431 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31536 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 31637 Presaturation Frequency = param 19 at 31970 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32177 ----------- MNova page 1 Acquisition Date = 2025-01-15T11:51:39 was Acquisition Date 2025-01-15T11:51:39 Acquisition Date = 2025-01-15T11:51:39 param 21 at 32416 ----------- MNova page 1 Modification Date = 2025-01-23T15:24:53 was Modification Date 2025-01-23T15:24:53 FROM acqus Modification Date = 2025-01-23T15:24:53 FROM acqus param 22 at 32577 Class = null param 23 at 32638 Purity = null param 24 at 32703 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32788 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 32909 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33020 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33137 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33206 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33339 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33428 Absolute Reference = null param 32 at 33515 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=573786 avail=0 MestreLabIFDVendorPlugin done 1 pages for 30/30-H/30-1H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 29 BondOrdering is 30 34 0 36 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; 29 BondOrdering is 30 34 0 36 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 30/30-H/30-1H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 451 Procter::30/30-H/30-1H.zip|10/>as>30_30-H_30-1H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 38i/38i-F/38i-F.jdx MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26839 param 1 at 26843 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/FzgP+MLvROK356T4$6MYsg/12/fid param 2 at 27094 ----------- MNova page 1 Title = FzgP+MLvROK356T4$6MYsg.12.fid was Title FzgP+MLvROK356T4$6MYsg.12.fid Title = FzgP+MLvROK356T4$6MYsg.12.fid param 3 at 27387 ----------- MNova page 1 Comment = F19.ucl None {C:\700} tds 27 was Comment F19.ucl None {C:\700} tds 27 Comment = F19.ucl None {C:\700} tds 27 param 4 at 27550 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27673 Owner = nmrsu FROM acqus param 6 at 27764 Site = null param 7 at 27823 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 27936 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28025 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 28124 ----------- MNova page 1 Temperature = 297.9991 was Temperature 297.9991 FROM acqus Temperature = 297.9991 FROM acqus param 11 at 28229 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 28342 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28493 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 28666 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 28767 ----------- MNova page 1 Receiver Gain = 58.68056 was Receiver Gain 58.68056 FROM acqus Receiver Gain = 58.68056 FROM acqus param 16 at 28876 ----------- MNova page 1 Relaxation Delay = 5.0 was Relaxation Delay 5 FROM acqus Relaxation Delay = 5 FROM acqus param 17 at 28981 ----------- MNova page 1 Pulse Width = 21.5 was Pulse Width 21.5 FROM acqus Pulse Width = 21.5 FROM acqus param 18 at 29082 Presaturation Frequency = param 19 at 29415 ----------- MNova page 1 Acquisition Time = 0.8126464000000008 was Acquisition Time 0.8126464000000008 Acquisition Time = 0.8126464000000008 param 20 at 29640 ----------- MNova page 1 Acquisition Date = 2025-01-08T22:38:45 was Acquisition Date 2025-01-08T22:38:45 Acquisition Date = 2025-01-08T22:38:45 param 21 at 29879 ----------- MNova page 1 Modification Date = 2025-02-12T08:43:50 was Modification Date 2025-02-12T08:43:50 FROM acqus Modification Date = 2025-02-12T08:43:50 FROM acqus param 22 at 30040 Class = null param 23 at 30101 Purity = null param 24 at 30166 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30251 ----------- MNova page 1 Spectrometer Frequency = 658.949843754856 was Spectrometer Frequency 658.949843754856 Spectrometer Frequency = 658.949843754856 param 26 at 30378 ----------- MNova page 1 Spectral Width = 161290.322580645 was Spectral Width 161290.322580645 Spectral Width = 161290.322580645 param 27 at 30489 ----------- MNova page 1 Lowest Frequency = -118485.309691665 was Lowest Frequency -118485.309691665 Lowest Frequency = -118485.309691665 param 28 at 30606 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 30677 ----------- MNova page 1 Acquired Size = 131072 was Acquired Size 131072 Acquired Size = 131072 param 30 at 30812 ----------- MNova page 1 Spectral Size = 262144 was Spectral Size 262144 Spectral Size = 262144 param 31 at 30901 Absolute Reference = null param 32 at 30988 ----------- MNova page 1 Digital Resolution = 0.615273752520161 was Digital Resolution 0.615273752520161 Digital Resolution = 0.615273752520161 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=1225340 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38i/38i-F/38i-F.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 38i/38i-F/38i-F.zip|12/ [IFDRepresentation type=null ref=[IFDReference 458 Procter::38i/38i-F/38i-F.zip|12/>as>38i_38i-F_38i-F.zip..12.zip url:null doi:null]] !rezip pattern found 38i/38i-H/38i-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 460 Procter::38i/38i-H/38i-H.zip|10/>as>38i_38i-H_38i-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27318 param 1 at 27322 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/WPO6SJa$Rfa9VHxnD8rLzg/10/fid param 2 at 27573 ----------- MNova page 1 Title = WPO6SJa$Rfa9VHxnD8rLzg.10.fid was Title WPO6SJa$Rfa9VHxnD8rLzg.10.fid Title = WPO6SJa$Rfa9VHxnD8rLzg.10.fid param 3 at 27866 ----------- MNova page 1 Comment = PROTON.ucl None {C:\700} tds 27 was Comment PROTON.ucl None {C:\700} tds 27 Comment = PROTON.ucl None {C:\700} tds 27 param 4 at 28035 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28158 Owner = nmrsu FROM acqus param 6 at 28249 Site = null param 7 at 28308 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 28421 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28510 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 28609 ----------- MNova page 1 Temperature = 298.002 was Temperature 298.002 FROM acqus Temperature = 298.002 FROM acqus param 11 at 28712 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 28825 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28976 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29149 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29248 ----------- MNova page 1 Receiver Gain = 3.210486 was Receiver Gain 3.210486 FROM acqus Receiver Gain = 3.210486 FROM acqus param 16 at 29357 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29462 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 29563 Presaturation Frequency = param 19 at 29896 ----------- MNova page 1 Acquisition Time = 3.999959999999997 was Acquisition Time 3.999959999999997 Acquisition Time = 3.999959999999997 param 20 at 30119 ----------- MNova page 1 Acquisition Date = 2025-01-08T22:28:15 was Acquisition Date 2025-01-08T22:28:15 Acquisition Date = 2025-01-08T22:28:15 param 21 at 30358 ----------- MNova page 1 Modification Date = 2025-02-12T08:44:42 was Modification Date 2025-02-12T08:44:42 FROM acqus Modification Date = 2025-02-12T08:44:42 FROM acqus param 22 at 30519 Class = null param 23 at 30580 Purity = null param 24 at 30645 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30730 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 30851 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 30962 ----------- MNova page 1 Lowest Frequency = -2937.39191284769 was Lowest Frequency -2937.39191284769 Lowest Frequency = -2937.39191284769 param 28 at 31079 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31148 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 31281 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31370 Absolute Reference = null param 32 at 31457 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=569832 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38i/38i-H/38i-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 38i/38i-H/38i-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 38i/38i-B/38i-B.jdx MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26244 param 1 at 26248 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/SjU+ZMzeRv2tAAv8pnfCTw/11/fid param 2 at 26499 ----------- MNova page 1 Title = SjU+ZMzeRv2tAAv8pnfCTw.11.fid was Title SjU+ZMzeRv2tAAv8pnfCTw.11.fid Title = SjU+ZMzeRv2tAAv8pnfCTw.11.fid param 3 at 26792 ----------- MNova page 1 Comment = B11zgbs.ucl None {C:\700} tds 27 was Comment B11zgbs.ucl None {C:\700} tds 27 Comment = B11zgbs.ucl None {C:\700} tds 27 param 4 at 26963 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27086 Owner = nmrsu FROM acqus param 6 at 27177 Site = null param 7 at 27236 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 27349 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27438 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 27537 ----------- MNova page 1 Temperature = 297.9998 was Temperature 297.9998 FROM acqus Temperature = 297.9998 FROM acqus param 11 at 27642 ----------- MNova page 1 Pulse Sequence = zgbs was Pulse Sequence zgbs FROM acqus Pulse Sequence = zgbs FROM acqus param 12 at 27755 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 27906 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 28079 ----------- MNova page 1 Number of Scans = 256 was Number of Scans 256 FROM acqus Number of Scans = 256 FROM acqus param 15 at 28182 ----------- MNova page 1 Receiver Gain = 22.30548 was Receiver Gain 22.30548 FROM acqus Receiver Gain = 22.30548 FROM acqus param 16 at 28291 ----------- MNova page 1 Relaxation Delay = 0.4 was Relaxation Delay 0.4 FROM acqus Relaxation Delay = 0.4 FROM acqus param 17 at 28400 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28501 Presaturation Frequency = param 19 at 28834 ----------- MNova page 1 Acquisition Time = 0.5999950000000001 was Acquisition Time 0.5999950000000001 Acquisition Time = 0.5999950000000001 param 20 at 29059 ----------- MNova page 1 Acquisition Date = 2025-01-08T22:35:06 was Acquisition Date 2025-01-08T22:35:06 Acquisition Date = 2025-01-08T22:35:06 param 21 at 29298 ----------- MNova page 1 Modification Date = 2025-02-12T08:43:06 was Modification Date 2025-02-12T08:43:06 FROM acqus Modification Date = 2025-02-12T08:43:06 FROM acqus param 22 at 29459 Class = null param 23 at 29520 Purity = null param 24 at 29585 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 29670 ----------- MNova page 1 Spectrometer Frequency = 224.700111909 was Spectrometer Frequency 224.700111909 Spectrometer Frequency = 224.700111909 param 26 at 29791 ----------- MNova page 1 Spectral Width = 90909.0909090909 was Spectral Width 90909.0909090909 Spectral Width = 90909.0909090909 param 27 at 29902 ----------- MNova page 1 Lowest Frequency = -45556.43114649 was Lowest Frequency -45556.43114649 Lowest Frequency = -45556.43114649 param 28 at 30015 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30086 ----------- MNova page 1 Acquired Size = 54545 was Acquired Size 54545 Acquired Size = 54545 param 30 at 30219 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30308 Absolute Reference = null param 32 at 30395 ----------- MNova page 1 Digital Resolution = 0.693581321022727 was Digital Resolution 0.693581321022727 Digital Resolution = 0.693581321022727 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=559767 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38i/38i-B/38i-B.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 38i/38i-B/38i-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 470 Procter::38i/38i-B/38i-B.zip|11/>as>38i_38i-B_38i-B.zip..11.zip url:null doi:null]] !rezip pattern found 37d/37d-H/37d-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 474 Procter::37d/37d-H/37d-H.zip|10/>as>37d_37d-H_37d-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1492 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28673 param 1 at 28677 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/XtuPwAkKSaylGSEauRJeSg/10/fid param 2 at 28928 ----------- MNova page 1 Title = RP107.10.fid was Title RP107.10.fid Title = RP107.10.fid param 3 at 29187 PROTON.ucl CDCl3 {U:\400} tds 5 was Comment RP107 distilled CDCl3 PROTON.ucl CDCl3 {U:\400} tds 5l3 param 4 at 29402 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29525 Owner = aea FROM acqus param 6 at 29612 Site = null param 7 at 29671 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 29778 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29867 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29968 ----------- MNova page 1 Temperature = 298.1645 was Temperature 298.1645 FROM acqus Temperature = 298.1645 FROM acqus param 11 at 30073 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30186 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30337 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 30506 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30605 ----------- MNova page 1 Receiver Gain = 114.0 was Receiver Gain 114 FROM acqus Receiver Gain = 114 FROM acqus param 16 at 30704 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30809 ----------- MNova page 1 Pulse Width = 13.45 was Pulse Width 13.45 FROM acqus Pulse Width = 13.45 FROM acqus param 18 at 30912 Presaturation Frequency = param 19 at 31245 ----------- MNova page 1 Acquisition Time = 3.9845889 was Acquisition Time 3.9845889 Acquisition Time = 3.9845889 param 20 at 31452 ----------- MNova page 1 Acquisition Date = 2021-07-29T14:39:00 was Acquisition Date 2021-07-29T14:39:00 Acquisition Date = 2021-07-29T14:39:00 param 21 at 31691 ----------- MNova page 1 Modification Date = 2024-11-03T10:19:24 was Modification Date 2024-11-03T10:19:24 FROM acqus Modification Date = 2024-11-03T10:19:24 FROM acqus param 22 at 31852 Class = null param 23 at 31913 Purity = null param 24 at 31978 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32063 ----------- MNova page 1 Spectrometer Frequency = 400.102470781281 was Spectrometer Frequency 400.102470781281 Spectrometer Frequency = 400.102470781281 param 26 at 32190 ----------- MNova page 1 Spectral Width = 8223.68421052632 was Spectral Width 8223.68421052632 Spectral Width = 8223.68421052632 param 27 at 32301 ----------- MNova page 1 Lowest Frequency = -1651.06130125182 was Lowest Frequency -1651.06130125182 Lowest Frequency = -1651.06130125182 param 28 at 32418 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 32487 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 32620 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 32707 Absolute Reference = null param 32 at 32794 ----------- MNova page 1 Digital Resolution = 0.125483462685033 was Digital Resolution 0.125483462685033 Digital Resolution = 0.125483462685033 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=363493 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37d/37d-H/37d-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 37d/37d-H/37d-H.jdx ! JCAMPDX Plugin TODO: accept JDX file 37d/37d-F/37d-F.jdx MNova version 14.3.3-33362 reading page 1 pos=1492 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28553 param 1 at 28557 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/+3qS6u2bS++aaqquwcY5ow/12/fid param 2 at 28808 ----------- MNova page 1 Title = RP107.12.fid was Title RP107.12.fid Title = RP107.12.fid param 3 at 29067 F19CPD.ucl CDCl3 {U:\400} tds 5 was Comment RP107 distilled CDCl3 F19CPD.ucl CDCl3 {U:\400} tds 5l3 param 4 at 29282 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29405 Owner = aea FROM acqus param 6 at 29492 Site = null param 7 at 29551 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 29658 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29747 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29848 ----------- MNova page 1 Temperature = 298.284 was Temperature 298.284 FROM acqus Temperature = 298.284 FROM acqus param 11 at 29951 ----------- MNova page 1 Pulse Sequence = zgfhigqn.2 was Pulse Sequence zgfhigqn.2 FROM acqus Pulse Sequence = zgfhigqn.2 FROM acqus param 12 at 30076 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30227 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 30396 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 30497 ----------- MNova page 1 Receiver Gain = 144.0 was Receiver Gain 144 FROM acqus Receiver Gain = 144 FROM acqus param 16 at 30596 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30701 ----------- MNova page 1 Pulse Width = 14.65 was Pulse Width 14.65 FROM acqus Pulse Width = 14.65 FROM acqus param 18 at 30804 Presaturation Frequency = param 19 at 31137 ----------- MNova page 1 Acquisition Time = 0.7340032 was Acquisition Time 0.7340032 Acquisition Time = 0.7340032 param 20 at 31344 ----------- MNova page 1 Acquisition Date = 2021-07-29T14:45:00 was Acquisition Date 2021-07-29T14:45:00 Acquisition Date = 2021-07-29T14:45:00 param 21 at 31583 ----------- MNova page 1 Modification Date = 2024-11-03T10:22:40 was Modification Date 2024-11-03T10:22:40 FROM acqus Modification Date = 2024-11-03T10:22:40 FROM acqus param 22 at 31744 Class = null param 23 at 31805 Purity = null param 24 at 31870 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31955 ----------- MNova page 1 Spectrometer Frequency = 376.432490997498 was Spectrometer Frequency 376.432490997498 Spectrometer Frequency = 376.432490997498 param 26 at 32082 ----------- MNova page 1 Spectral Width = 89285.7142857142 was Spectral Width 89285.7142857142 Spectral Width = 89285.7142857142 param 27 at 32193 ----------- MNova page 1 Lowest Frequency = -82289.8713579931 was Lowest Frequency -82289.8713579931 Lowest Frequency = -82289.8713579931 param 28 at 32310 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 32381 ----------- MNova page 1 Acquired Size = 65536 was Acquired Size 65536 Acquired Size = 65536 param 30 at 32514 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 32603 Absolute Reference = null param 32 at 32690 ----------- MNova page 1 Digital Resolution = 0.681195940290178 was Digital Resolution 0.681195940290178 Digital Resolution = 0.681195940290178 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=652125 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37d/37d-F/37d-F.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 37d/37d-F/37d-F.zip|12/ [IFDRepresentation type=null ref=[IFDReference 483 Procter::37d/37d-F/37d-F.zip|12/>as>37d_37d-F_37d-F.zip..12.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 37d/37d-B/37d-B.jdx MNova version 14.3.3-33362 reading page 1 pos=1492 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27679 param 1 at 27683 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/pkBcPsLaQLy39rTXZ8RY3g/11/fid param 2 at 27934 ----------- MNova page 1 Title = RP107.11.fid was Title RP107.11.fid Title = RP107.11.fid param 3 at 28193 B11zgbs.ucl CDCl3 {U:\400} tds 5 was Comment RP107 distilled CDCl3 B11zgbs.ucl CDCl3 {U:\400} tds 53 param 4 at 28410 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28533 Owner = aea FROM acqus param 6 at 28620 Site = null param 7 at 28679 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 28786 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28875 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 28976 ----------- MNova page 1 Temperature = 298.1645 was Temperature 298.1645 FROM acqus Temperature = 298.1645 FROM acqus param 11 at 29081 ----------- MNova page 1 Pulse Sequence = zgbs was Pulse Sequence zgbs FROM acqus Pulse Sequence = zgbs FROM acqus param 12 at 29194 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29345 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 29514 ----------- MNova page 1 Number of Scans = 128 was Number of Scans 128 FROM acqus Number of Scans = 128 FROM acqus param 15 at 29617 ----------- MNova page 1 Receiver Gain = 645.0 was Receiver Gain 645 FROM acqus Receiver Gain = 645 FROM acqus param 16 at 29716 ----------- MNova page 1 Relaxation Delay = 0.3 was Relaxation Delay 0.3 FROM acqus Relaxation Delay = 0.3 FROM acqus param 17 at 29825 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 29922 Presaturation Frequency = param 19 at 30255 ----------- MNova page 1 Acquisition Time = 0.9999332 was Acquisition Time 0.9999332 Acquisition Time = 0.9999332 param 20 at 30462 ----------- MNova page 1 Acquisition Date = 2021-07-29T14:43:00 was Acquisition Date 2021-07-29T14:43:00 Acquisition Date = 2021-07-29T14:43:00 param 21 at 30701 ----------- MNova page 1 Modification Date = 2024-11-03T10:20:27 was Modification Date 2024-11-03T10:20:27 FROM acqus Modification Date = 2024-11-03T10:20:27 FROM acqus param 22 at 30862 Class = null param 23 at 30923 Purity = null param 24 at 30988 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31073 ----------- MNova page 1 Spectrometer Frequency = 128.367980143987 was Spectrometer Frequency 128.367980143987 Spectrometer Frequency = 128.367980143987 param 26 at 31200 ----------- MNova page 1 Spectral Width = 51020.4081632653 was Spectral Width 51020.4081632653 Spectral Width = 51020.4081632653 param 27 at 31311 ----------- MNova page 1 Lowest Frequency = -25510.0320550022 was Lowest Frequency -25510.0320550022 Lowest Frequency = -25510.0320550022 param 28 at 31428 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 31499 ----------- MNova page 1 Acquired Size = 51017 was Acquired Size 51017 Acquired Size = 51017 param 30 at 31632 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31721 Absolute Reference = null param 32 at 31808 ----------- MNova page 1 Digital Resolution = 0.389254823022959 was Digital Resolution 0.389254823022959 Digital Resolution = 0.389254823022959 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=534276 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37d/37d-B/37d-B.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 37d/37d-B/37d-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 490 Procter::37d/37d-B/37d-B.zip|11/>as>37d_37d-B_37d-B.zip..11.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 37d/37d-C/37d-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,3,3,4,4,5,5-octafluoropentyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 37d/37d-C/37d-C.zip|11/ [IFDRepresentation type=null ref=[IFDReference 496 Procter::37d/37d-C/37d-C.zip|11/>as>37d_37d-C_37d-C.zip..11.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1492 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30012 param 1 at 30016 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/wJk$SydaQyuiMu0Wq6DURg/11/fid param 2 at 30267 ----------- MNova page 1 Title = RP107 for 13 C.11.fid was Title RP107 for 13 C.11.fid Title = RP107 for 13 C.11.fid param 3 at 30544 C13CPD.ucl CDCl3 {C:\700} tds 23 was Comment RP107 C13CPD.ucl CDCl3 {C:\700} tds 23 param 4 at 30729 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30852 Owner = nmrsu FROM acqus param 6 at 30943 Site = null param 7 at 31002 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31115 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31204 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31305 ----------- MNova page 1 Temperature = 300.151 was Temperature 300.151 FROM acqus Temperature = 300.151 FROM acqus param 11 at 31408 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31525 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31676 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31849 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31954 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32053 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32158 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32259 Presaturation Frequency = param 19 at 32592 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32799 ----------- MNova page 1 Acquisition Date = 2021-08-13T22:24:21 was Acquisition Date 2021-08-13T22:24:21 Acquisition Date = 2021-08-13T22:24:21 param 21 at 33038 ----------- MNova page 1 Modification Date = 2024-11-03T10:21:14 was Modification Date 2024-11-03T10:21:14 FROM acqus Modification Date = 2024-11-03T10:21:14 FROM acqus param 22 at 33199 Class = null param 23 at 33260 Purity = null param 24 at 33325 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33410 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33537 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33648 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33765 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33836 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33969 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34058 Absolute Reference = null param 32 at 34145 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427238 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37d/37d-C/37d-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trifluoroethyl) borate XmlCdxReader attaching fragment 59 CF3 XmlCdxReader attaching fragment 48 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trifluoroethyl) borate XmlCdxReader attaching fragment 59 CF3 XmlCdxReader attaching fragment 48 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26912 param 1 at 26916 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/pOohxi$bS5GRx3X1xkonHQ/12/fid param 2 at 27167 ----------- MNova page 1 Title = pOohxi$bS5GRx3X1xkonHQ.12.fid was Title pOohxi$bS5GRx3X1xkonHQ.12.fid Title = pOohxi$bS5GRx3X1xkonHQ.12.fid param 3 at 27460 ----------- MNova page 1 Comment = F19.ucl None {C:\700} tds 32 was Comment F19.ucl None {C:\700} tds 32 Comment = F19.ucl None {C:\700} tds 32 param 4 at 27623 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27746 Owner = nmrsu FROM acqus param 6 at 27837 Site = null param 7 at 27896 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 28009 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28098 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 28197 ----------- MNova page 1 Temperature = 298.0009 was Temperature 298.0009 FROM acqus Temperature = 298.0009 FROM acqus param 11 at 28302 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 28415 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28566 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 28739 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 28840 ----------- MNova page 1 Receiver Gain = 35.20833 was Receiver Gain 35.20833 FROM acqus Receiver Gain = 35.20833 FROM acqus param 16 at 28949 ----------- MNova page 1 Relaxation Delay = 5.0 was Relaxation Delay 5 FROM acqus Relaxation Delay = 5 FROM acqus param 17 at 29054 ----------- MNova page 1 Pulse Width = 21.5 was Pulse Width 21.5 FROM acqus Pulse Width = 21.5 FROM acqus param 18 at 29155 Presaturation Frequency = param 19 at 29488 ----------- MNova page 1 Acquisition Time = 0.8126464000000008 was Acquisition Time 0.8126464000000008 Acquisition Time = 0.8126464000000008 param 20 at 29713 ----------- MNova page 1 Acquisition Date = 2025-01-08T23:46:51 was Acquisition Date 2025-01-08T23:46:51 Acquisition Date = 2025-01-08T23:46:51 param 21 at 29952 ----------- MNova page 1 Modification Date = 2025-02-12T08:02:27 was Modification Date 2025-02-12T08:02:27 FROM acqus Modification Date = 2025-02-12T08:02:27 FROM acqus param 22 at 30113 Class = null param 23 at 30174 Purity = null param 24 at 30239 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30324 ----------- MNova page 1 Spectrometer Frequency = 658.949843754856 was Spectrometer Frequency 658.949843754856 Spectrometer Frequency = 658.949843754856 param 26 at 30451 ----------- MNova page 1 Spectral Width = 161290.322580645 was Spectral Width 161290.322580645 Spectral Width = 161290.322580645 param 27 at 30562 ----------- MNova page 1 Lowest Frequency = -118480.407141616 was Lowest Frequency -118480.407141616 Lowest Frequency = -118480.407141616 param 28 at 30679 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 30750 ----------- MNova page 1 Acquired Size = 131072 was Acquired Size 131072 Acquired Size = 131072 param 30 at 30885 ----------- MNova page 1 Spectral Size = 262144 was Spectral Size 262144 Spectral Size = 262144 param 31 at 30974 Absolute Reference = null param 32 at 31061 ----------- MNova page 1 Digital Resolution = 0.615273752520161 was Digital Resolution 0.615273752520161 Digital Resolution = 0.615273752520161 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=1225381 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38g/38g-F/38g-F.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trifluoroethyl) borate XmlCdxReader attaching fragment 59 CF3 XmlCdxReader attaching fragment 48 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trifluoroethyl) borate XmlCdxReader attaching fragment 59 CF3 XmlCdxReader attaching fragment 48 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 38g/38g-F/38g-F.zip|12/ [IFDRepresentation type=null ref=[IFDReference 500 Procter::38g/38g-F/38g-F.zip|12/>as>38g_38g-F_38g-F.zip..12.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 38g/38g-F/38g-F.jdx ! JCAMPDX Plugin TODO: accept JDX file 38g/38g-H/38g-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trifluoroethyl) borate XmlCdxReader attaching fragment 59 CF3 XmlCdxReader attaching fragment 48 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trifluoroethyl) borate XmlCdxReader attaching fragment 59 CF3 XmlCdxReader attaching fragment 48 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 38g/38g-H/38g-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 508 Procter::38g/38g-H/38g-H.zip|10/>as>38g_38g-H_38g-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27249 param 1 at 27253 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/fMbnxU$bQ6a2Cadlf$iogg/10/fid param 2 at 27504 ----------- MNova page 1 Title = fMbnxU$bQ6a2Cadlf$iogg.10.fid was Title fMbnxU$bQ6a2Cadlf$iogg.10.fid Title = fMbnxU$bQ6a2Cadlf$iogg.10.fid param 3 at 27797 ----------- MNova page 1 Comment = PROTON.ucl None {C:\700} tds 32 was Comment PROTON.ucl None {C:\700} tds 32 Comment = PROTON.ucl None {C:\700} tds 32 param 4 at 27966 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28089 Owner = nmrsu FROM acqus param 6 at 28180 Site = null param 7 at 28239 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 28352 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28441 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 28540 ----------- MNova page 1 Temperature = 297.9999 was Temperature 297.9999 FROM acqus Temperature = 297.9999 FROM acqus param 11 at 28645 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 28758 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28909 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29082 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29181 ----------- MNova page 1 Receiver Gain = 2.321429 was Receiver Gain 2.321429 FROM acqus Receiver Gain = 2.321429 FROM acqus param 16 at 29290 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29395 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 29496 Presaturation Frequency = param 19 at 29829 ----------- MNova page 1 Acquisition Time = 3.999959999999997 was Acquisition Time 3.999959999999997 Acquisition Time = 3.999959999999997 param 20 at 30052 ----------- MNova page 1 Acquisition Date = 2025-01-08T23:37:38 was Acquisition Date 2025-01-08T23:37:38 Acquisition Date = 2025-01-08T23:37:38 param 21 at 30291 ----------- MNova page 1 Modification Date = 2025-02-12T08:00:09 was Modification Date 2025-02-12T08:00:09 FROM acqus Modification Date = 2025-02-12T08:00:09 FROM acqus param 22 at 30452 Class = null param 23 at 30513 Purity = null param 24 at 30578 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30663 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 30784 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 30895 ----------- MNova page 1 Lowest Frequency = -2932.19539479434 was Lowest Frequency -2932.19539479434 Lowest Frequency = -2932.19539479434 param 28 at 31012 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31081 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 31214 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31303 Absolute Reference = null param 32 at 31390 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=569653 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38g/38g-H/38g-H.mnova ============================================= !rezip pattern found 38g/38g-B/38g-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 511 Procter::38g/38g-B/38g-B.zip|11/>as>38g_38g-B_38g-B.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trifluoroethyl) borate XmlCdxReader attaching fragment 59 CF3 XmlCdxReader attaching fragment 48 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trifluoroethyl) borate XmlCdxReader attaching fragment 59 CF3 XmlCdxReader attaching fragment 48 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26331 param 1 at 26335 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/uivLdqQgRuGYWe4nX+HnOg/11/fid param 2 at 26586 ----------- MNova page 1 Title = uivLdqQgRuGYWe4nX+HnOg.11.fid was Title uivLdqQgRuGYWe4nX+HnOg.11.fid Title = uivLdqQgRuGYWe4nX+HnOg.11.fid param 3 at 26879 ----------- MNova page 1 Comment = B11zgbs.ucl None {C:\700} tds 32 was Comment B11zgbs.ucl None {C:\700} tds 32 Comment = B11zgbs.ucl None {C:\700} tds 32 param 4 at 27050 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27173 Owner = nmrsu FROM acqus param 6 at 27264 Site = null param 7 at 27323 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 27436 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27525 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 27624 ----------- MNova page 1 Temperature = 298.0016 was Temperature 298.0016 FROM acqus Temperature = 298.0016 FROM acqus param 11 at 27729 ----------- MNova page 1 Pulse Sequence = zgbs was Pulse Sequence zgbs FROM acqus Pulse Sequence = zgbs FROM acqus param 12 at 27842 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 27993 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 28166 ----------- MNova page 1 Number of Scans = 256 was Number of Scans 256 FROM acqus Number of Scans = 256 FROM acqus param 15 at 28269 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28368 ----------- MNova page 1 Relaxation Delay = 0.4 was Relaxation Delay 0.4 FROM acqus Relaxation Delay = 0.4 FROM acqus param 17 at 28477 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28578 Presaturation Frequency = param 19 at 28911 ----------- MNova page 1 Acquisition Time = 0.5999950000000001 was Acquisition Time 0.5999950000000001 Acquisition Time = 0.5999950000000001 param 20 at 29136 ----------- MNova page 1 Acquisition Date = 2025-01-08T23:43:20 was Acquisition Date 2025-01-08T23:43:20 Acquisition Date = 2025-01-08T23:43:20 param 21 at 29375 ----------- MNova page 1 Modification Date = 2025-02-12T08:01:12 was Modification Date 2025-02-12T08:01:12 FROM acqus Modification Date = 2025-02-12T08:01:12 FROM acqus param 22 at 29536 Class = null param 23 at 29597 Purity = null param 24 at 29662 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 29747 ----------- MNova page 1 Spectrometer Frequency = 224.700111909 was Spectrometer Frequency 224.700111909 Spectrometer Frequency = 224.700111909 param 26 at 29868 ----------- MNova page 1 Spectral Width = 90909.0909090909 was Spectral Width 90909.0909090909 Spectral Width = 90909.0909090909 param 27 at 29979 ----------- MNova page 1 Lowest Frequency = -45554.7462380209 was Lowest Frequency -45554.7462380209 Lowest Frequency = -45554.7462380209 param 28 at 30096 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30167 ----------- MNova page 1 Acquired Size = 54545 was Acquired Size 54545 Acquired Size = 54545 param 30 at 30300 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30389 Absolute Reference = null param 32 at 30476 ----------- MNova page 1 Digital Resolution = 0.693581321022727 was Digital Resolution 0.693581321022727 Digital Resolution = 0.693581321022727 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=559888 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38g/38g-B/38g-B.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 38g/38g-B/38g-B.jdx !rezip pattern found 37c/37c-H/37c-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 520 Procter::37c/37c-H/37c-H.zip|10/>as>37c_37c-H_37c-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 37c/37c-H/37c-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,4,6-trichlorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,4,6-trichlorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1504 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28071 param 1 at 28075 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/yWPK9zCCQ6eV+dDiBoCXmg/10/fid param 2 at 28326 ----------- MNova page 1 Title = yWPK9zCCQ6eV+dDiBoCXmg.10.fid was Title yWPK9zCCQ6eV+dDiBoCXmg.10.fid Title = yWPK9zCCQ6eV+dDiBoCXmg.10.fid param 3 at 28619 PROTON.ucl CDCl3 {D:\500} tds 25 was Comment RP243 B(OCH2CCl3)3 several days PROTON.ucl CDCl3 {D:\500} tds 25everal days param 4 at 28856 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28979 Owner = root FROM acqus param 6 at 29068 Site = null param 7 at 29127 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 29240 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29329 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29430 ----------- MNova page 1 Temperature = 298.1457 was Temperature 298.1457 FROM acqus Temperature = 298.1457 FROM acqus param 11 at 29535 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29648 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29799 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 29962 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30061 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30160 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30265 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 30362 Presaturation Frequency = param 19 at 30695 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4 Acquisition Time = 4 param 20 at 30886 ----------- MNova page 1 Acquisition Date = 2022-09-21T10:07:51 was Acquisition Date 2022-09-21T10:07:51 Acquisition Date = 2022-09-21T10:07:51 param 21 at 31125 ----------- MNova page 1 Modification Date = 2024-11-03T10:24:36 was Modification Date 2024-11-03T10:24:36 FROM acqus Modification Date = 2024-11-03T10:24:36 FROM acqus param 22 at 31286 Class = null param 23 at 31347 Purity = null param 24 at 31412 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31497 ----------- MNova page 1 Spectrometer Frequency = 500.133088302 was Spectrometer Frequency 500.133088302 Spectrometer Frequency = 500.133088302 param 26 at 31618 ----------- MNova page 1 Spectral Width = 9999.99999999999 was Spectral Width 9999.99999999999 Spectral Width = 9999.99999999999 param 27 at 31729 ----------- MNova page 1 Lowest Frequency = -1925.09585434882 was Lowest Frequency -1925.09585434882 Lowest Frequency = -1925.09585434882 param 28 at 31846 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31915 ----------- MNova page 1 Acquired Size = 40000 was Acquired Size 40000 Acquired Size = 40000 param 30 at 32048 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 32135 Absolute Reference = null param 32 at 32222 ----------- MNova page 1 Digital Resolution = 0.152587890625 was Digital Resolution 0.152587890625 Digital Resolution = 0.152587890625 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=420537 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37c/37c-H/37c-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 37c/37c-C/37c-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1504 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30049 param 1 at 30053 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/Nep7L9a7QnCFXEtplr7JpQ/14/fid param 2 at 30304 ----------- MNova page 1 Title = RP267 B(OC6H2Cl3)3.14.fid was Title RP267 B(OC6H2Cl3)3.14.fid Title = RP267 B(OC6H2Cl3)3.14.fid param 3 at 30589 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {D:\500} tds 26 was Comment C13CPD.ucl CDCl3 {D:\500} tds 26 Comment = C13CPD.ucl CDCl3 {D:\500} tds 26 param 4 at 30760 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30883 Owner = root FROM acqus param 6 at 30972 Site = null param 7 at 31031 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 31144 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31233 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31334 ----------- MNova page 1 Temperature = 297.9936 was Temperature 297.9936 FROM acqus Temperature = 297.9936 FROM acqus param 11 at 31439 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31556 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31707 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 31870 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31975 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32074 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32179 ----------- MNova page 1 Pulse Width = 10.0 was Pulse Width 10 FROM acqus Pulse Width = 10 FROM acqus param 18 at 32276 Presaturation Frequency = param 19 at 32609 ----------- MNova page 1 Acquisition Time = 1.0878839 was Acquisition Time 1.0878839 Acquisition Time = 1.0878839 param 20 at 32816 ----------- MNova page 1 Acquisition Date = 2022-11-24T19:26:57 was Acquisition Date 2022-11-24T19:26:57 Acquisition Date = 2022-11-24T19:26:57 param 21 at 33055 ----------- MNova page 1 Modification Date = 2024-11-03T10:26:58 was Modification Date 2024-11-03T10:26:58 FROM acqus Modification Date = 2024-11-03T10:26:58 FROM acqus param 22 at 33216 Class = null param 23 at 33277 Purity = null param 24 at 33342 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33427 ----------- MNova page 1 Spectrometer Frequency = 125.772879460623 was Spectrometer Frequency 125.772879460623 Spectrometer Frequency = 125.772879460623 param 26 at 33554 ----------- MNova page 1 Spectral Width = 35714.2857142857 was Spectral Width 35714.2857142857 Spectral Width = 35714.2857142857 param 27 at 33665 ----------- MNova page 1 Lowest Frequency = -2750.44452864811 was Lowest Frequency -2750.44452864811 Lowest Frequency = -2750.44452864811 param 28 at 33782 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33853 ----------- MNova page 1 Acquired Size = 38853 was Acquired Size 38853 Acquired Size = 38853 param 30 at 33986 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34075 Absolute Reference = null param 32 at 34162 ----------- MNova page 1 Digital Resolution = 0.272478376116071 was Digital Resolution 0.272478376116071 Digital Resolution = 0.272478376116071 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=440787 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37c/37c-C/37c-C.mnova ============================================= !rezip pattern found 37c/37c-C/37c-C.zip|14/ [IFDRepresentation type=null ref=[IFDReference 529 Procter::37c/37c-C/37c-C.zip|14/>as>37c_37c-C_37c-C.zip..14.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,4,6-trichlorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,4,6-trichlorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,4,6-trichlorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,4,6-trichlorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1504 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26502 param 1 at 26506 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/7V0ca6alQVOT1BT$e0O$0A/11/fid param 2 at 26757 ----------- MNova page 1 Title = 7V0ca6alQVOT1BT$e0O$0A.11.fid was Title 7V0ca6alQVOT1BT$e0O$0A.11.fid Title = 7V0ca6alQVOT1BT$e0O$0A.11.fid param 3 at 27050 B11.ucl CDCl3 {D:\500} tds 25 was Comment RP243 B(OCH2CCl3)3 several days B11.ucl CDCl3 {D:\500} tds 253 several days param 4 at 27281 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27404 Owner = root FROM acqus param 6 at 27493 Site = null param 7 at 27552 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 27665 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27754 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 27855 ----------- MNova page 1 Temperature = 298.1486 was Temperature 298.1486 FROM acqus Temperature = 298.1486 FROM acqus param 11 at 27960 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 28069 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28220 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 28383 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 28484 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28583 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 28688 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28789 Presaturation Frequency = param 19 at 29122 ----------- MNova page 1 Acquisition Time = 0.7999912000000002 was Acquisition Time 0.7999912000000002 Acquisition Time = 0.7999912000000002 param 20 at 29347 ----------- MNova page 1 Acquisition Date = 2022-09-21T10:11:50 was Acquisition Date 2022-09-21T10:11:50 Acquisition Date = 2022-09-21T10:11:50 param 21 at 29586 ----------- MNova page 1 Modification Date = 2024-11-03T10:25:16 was Modification Date 2024-11-03T10:25:16 FROM acqus Modification Date = 2024-11-03T10:25:16 FROM acqus param 22 at 29747 Class = null param 23 at 29808 Purity = null param 24 at 29873 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 29958 ----------- MNova page 1 Spectrometer Frequency = 160.461579166 was Spectrometer Frequency 160.461579166 Spectrometer Frequency = 160.461579166 param 26 at 30079 ----------- MNova page 1 Spectral Width = 65789.4736842105 was Spectral Width 65789.4736842105 Spectral Width = 65789.4736842105 param 27 at 30190 ----------- MNova page 1 Lowest Frequency = -32894.7376320751 was Lowest Frequency -32894.7376320751 Lowest Frequency = -32894.7376320751 param 28 at 30307 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30378 ----------- MNova page 1 Acquired Size = 52631 was Acquired Size 52631 Acquired Size = 52631 param 30 at 30511 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30600 Absolute Reference = null param 32 at 30687 ----------- MNova page 1 Digital Resolution = 0.501933850740131 was Digital Resolution 0.501933850740131 Digital Resolution = 0.501933850740131 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=545000 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37c/37c-B/37c-B.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 37c/37c-B/37c-B.jdx !rezip pattern found 37c/37c-B/37c-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 535 Procter::37c/37c-B/37c-B.zip|11/>as>37c_37c-B_37c-B.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,4,6-trichlorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,4,6-trichlorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-methyl-N-phenylbenzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-methyl-N-phenylbenzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30634 param 1 at 30638 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/sd2PnELYSbqXZreMrSK1vw/11/fid param 2 at 30889 ----------- MNova page 1 Title = RP345 with 13C.11.fid was Title RP345 with 13C.11.fid Title = RP345 with 13C.11.fid param 3 at 31166 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 44 was Comment C13CPD.ucl CDCl3 {C:\700} tds 44 Comment = C13CPD.ucl CDCl3 {C:\700} tds 44 param 4 at 31337 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31460 Owner = nmrsu FROM acqus param 6 at 31551 Site = null param 7 at 31610 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31723 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31812 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31913 ----------- MNova page 1 Temperature = 297.9987 was Temperature 297.9987 FROM acqus Temperature = 297.9987 FROM acqus param 11 at 32018 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 32135 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 32286 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32459 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32564 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32663 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32768 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32869 Presaturation Frequency = param 19 at 33202 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 33409 ----------- MNova page 1 Acquisition Date = 2023-11-21T23:27:28 was Acquisition Date 2023-11-21T23:27:28 Acquisition Date = 2023-11-21T23:27:28 param 21 at 33648 ----------- MNova page 1 Modification Date = 2024-11-02T10:59:28 was Modification Date 2024-11-02T10:59:28 FROM acqus Modification Date = 2024-11-02T10:59:28 FROM acqus param 22 at 33809 Class = null param 23 at 33870 Purity = null param 24 at 33935 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 34020 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 34147 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 34258 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 34375 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 34446 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34579 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34668 Absolute Reference = null param 32 at 34755 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427890 avail=0 MestreLabIFDVendorPlugin done 1 pages for 24/24-C/24-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-methyl-N-phenylbenzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-methyl-N-phenylbenzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 24/24-C/24-C.zip|11/ [IFDRepresentation type=null ref=[IFDReference 539 Procter::24/24-C/24-C.zip|11/>as>24_24-C_24-C.zip..11.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 24/24-C/24-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-methyl-N-phenylbenzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-methyl-N-phenylbenzamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 24/24-H/24-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29086 param 1 at 29090 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/PaRMFZoaQlSacJE4Wv+Y1g/10/fid param 2 at 29341 ----------- MNova page 1 Title = RP345 with 13C.10.fid was Title RP345 with 13C.10.fid Title = RP345 with 13C.10.fid param 3 at 29618 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 44 was Comment PROTON.ucl CDCl3 {C:\700} tds 44 Comment = PROTON.ucl CDCl3 {C:\700} tds 44 param 4 at 29789 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29912 Owner = nmrsu FROM acqus param 6 at 30003 Site = null param 7 at 30062 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30175 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30264 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30365 ----------- MNova page 1 Temperature = 297.9988 was Temperature 297.9988 FROM acqus Temperature = 297.9988 FROM acqus param 11 at 30470 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30583 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30734 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 30907 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31006 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31115 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31220 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 31321 Presaturation Frequency = param 19 at 31654 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 31861 ----------- MNova page 1 Acquisition Date = 2023-11-21T19:05:38 was Acquisition Date 2023-11-21T19:05:38 Acquisition Date = 2023-11-21T19:05:38 param 21 at 32100 ----------- MNova page 1 Modification Date = 2024-11-02T10:58:54 was Modification Date 2024-11-02T10:58:54 FROM acqus Modification Date = 2024-11-02T10:58:54 FROM acqus param 22 at 32261 Class = null param 23 at 32322 Purity = null param 24 at 32387 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32472 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 32593 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 32704 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 32821 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 32890 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33023 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33112 Absolute Reference = null param 32 at 33199 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=573226 avail=0 MestreLabIFDVendorPlugin done 1 pages for 24/24-H/24-H.mnova ============================================= !rezip pattern found 24/24-H/24-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 549 Procter::24/24-H/24-H.zip|10/>as>24_24-H_24-H.zip..10.zip url:null doi:null]] !rezip pattern found 23/23-C/23-C.zip|11/ [IFDRepresentation type=null ref=[IFDReference 551 Procter::23/23-C/23-C.zip|11/>as>23_23-C_23-C.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-allyl-N,2-diphenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-allyl-N,2-diphenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 23/23-C/23-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30113 param 1 at 30117 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/HtqJQSalTXmjtN9ps0FE2A/11/fid param 2 at 30368 ----------- MNova page 1 Title = RP319 5-7 xtra vac.11.fid was Title RP319 5-7 xtra vac.11.fid Title = RP319 5-7 xtra vac.11.fid param 3 at 30653 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 8 was Comment C13CPD.ucl CDCl3 {C:\700} tds 8 Comment = C13CPD.ucl CDCl3 {C:\700} tds 8 param 4 at 30822 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30945 Owner = nmrsu FROM acqus param 6 at 31036 Site = null param 7 at 31095 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31208 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31297 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31398 ----------- MNova page 1 Temperature = 298.1523 was Temperature 298.1523 FROM acqus Temperature = 298.1523 FROM acqus param 11 at 31503 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31620 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31771 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31944 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32049 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32148 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32253 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32354 Presaturation Frequency = param 19 at 32687 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32894 ----------- MNova page 1 Acquisition Date = 2023-04-01T03:09:19 was Acquisition Date 2023-04-01T03:09:19 Acquisition Date = 2023-04-01T03:09:19 param 21 at 33133 ----------- MNova page 1 Modification Date = 2024-11-02T10:57:25 was Modification Date 2024-11-02T10:57:25 FROM acqus Modification Date = 2024-11-02T10:57:25 FROM acqus param 22 at 33294 Class = null param 23 at 33355 Purity = null param 24 at 33420 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33505 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33632 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33743 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33860 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33931 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34064 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34153 Absolute Reference = null param 32 at 34240 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427011 avail=0 MestreLabIFDVendorPlugin done 1 pages for 23/23-C/23-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-allyl-N,2-diphenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-allyl-N,2-diphenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30323 param 1 at 30327 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/RbHxSy9BTJesjDhESZ$ndw/10/fid param 2 at 30578 ----------- MNova page 1 Title = RP319 5-7 xtra vac.10.fid was Title RP319 5-7 xtra vac.10.fid Title = RP319 5-7 xtra vac.10.fid param 3 at 30863 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 8 was Comment PROTON.ucl CDCl3 {C:\700} tds 8 Comment = PROTON.ucl CDCl3 {C:\700} tds 8 param 4 at 31032 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31155 Owner = nmrsu FROM acqus param 6 at 31246 Site = null param 7 at 31305 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31418 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31507 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31608 ----------- MNova page 1 Temperature = 298.1498 was Temperature 298.1498 FROM acqus Temperature = 298.1498 FROM acqus param 11 at 31713 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31826 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31977 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32150 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 32249 ----------- MNova page 1 Receiver Gain = 23.83897 was Receiver Gain 23.83897 FROM acqus Receiver Gain = 23.83897 FROM acqus param 16 at 32358 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32463 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32564 Presaturation Frequency = param 19 at 32897 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 33104 ----------- MNova page 1 Acquisition Date = 2023-04-01T02:19:24 was Acquisition Date 2023-04-01T02:19:24 Acquisition Date = 2023-04-01T02:19:24 param 21 at 33343 ----------- MNova page 1 Modification Date = 2024-11-02T10:56:49 was Modification Date 2024-11-02T10:56:49 FROM acqus Modification Date = 2024-11-02T10:56:49 FROM acqus param 22 at 33504 Class = null param 23 at 33565 Purity = null param 24 at 33630 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33715 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33836 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33947 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 34064 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 34133 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 34266 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34355 Absolute Reference = null param 32 at 34442 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=575076 avail=0 MestreLabIFDVendorPlugin done 1 pages for 23/23-H/23-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 23/23-H/23-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-allyl-N,2-diphenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-allyl-N,2-diphenylacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 23/23-H/23-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 560 Procter::23/23-H/23-H.zip|10/>as>23_23-H_23-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-2-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: 2-(3-fluorophenyl)-N-(pyridin-2-yl)acetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 4/4-C/4-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 564 Procter::4/4-C/4-C.zip|13/>as>4_4-C_4-C.zip..13.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 4/4-C/4-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30220 param 1 at 30224 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/z84cZORrQ6+f+4CNRuL9bw/13/fid param 2 at 30475 ----------- MNova page 1 Title = RP237 char_2.13.fid was Title RP237 char_2.13.fid Title = RP237 char_2.13.fid param 3 at 30748 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 6 was Comment C13CPD.ucl CDCl3 {C:\700} tds 6 Comment = C13CPD.ucl CDCl3 {C:\700} tds 6 param 4 at 30917 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31040 Owner = nmrsu FROM acqus param 6 at 31131 Site = null param 7 at 31190 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31303 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31392 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31493 ----------- MNova page 1 Temperature = 298.1502 was Temperature 298.1502 FROM acqus Temperature = 298.1502 FROM acqus param 11 at 31598 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31715 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31866 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32039 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32144 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32243 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32348 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32449 Presaturation Frequency = param 19 at 32782 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32989 ----------- MNova page 1 Acquisition Date = 2023-06-06T13:54:16 was Acquisition Date 2023-06-06T13:54:16 Acquisition Date = 2023-06-06T13:54:16 param 21 at 33228 ----------- MNova page 1 Modification Date = 2024-11-02T07:11:11 was Modification Date 2024-11-02T07:11:11 FROM acqus Modification Date = 2024-11-02T07:11:11 FROM acqus param 22 at 33389 Class = null param 23 at 33450 Purity = null param 24 at 33515 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33600 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33727 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33838 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33955 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 34026 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34159 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34248 Absolute Reference = null param 32 at 34335 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427242 avail=0 MestreLabIFDVendorPlugin done 1 pages for 4/4-C/4-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 4/4-F/4-F.zip|16/ [IFDRepresentation type=null ref=[IFDReference 571 Procter::4/4-F/4-F.zip|16/>as>4_4-F_4-F.zip..16.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27367 param 1 at 27371 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/$ACkJWf5Sia7Y7fG+twy3A/16/fid param 2 at 27622 ----------- MNova page 1 Title = $ACkJWf5Sia7Y7fG+twy3A.16.fid was Title $ACkJWf5Sia7Y7fG+twy3A.16.fid Title = $ACkJWf5Sia7Y7fG+twy3A.16.fid param 3 at 27915 ----------- MNova page 1 Comment = F19.ucl CDCl3 {C:\700} tds 5 was Comment F19.ucl CDCl3 {C:\700} tds 5 Comment = F19.ucl CDCl3 {C:\700} tds 5 param 4 at 28078 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28201 Owner = nmrsu FROM acqus param 6 at 28292 Site = null param 7 at 28351 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 28464 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28553 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 28654 ----------- MNova page 1 Temperature = 298.1497 was Temperature 298.1497 FROM acqus Temperature = 298.1497 FROM acqus param 11 at 28759 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 28868 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29019 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29192 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29291 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 29390 ----------- MNova page 1 Relaxation Delay = 36.0 was Relaxation Delay 36 FROM acqus Relaxation Delay = 36 FROM acqus param 17 at 29497 ----------- MNova page 1 Pulse Width = 14.6 was Pulse Width 14.6 FROM acqus Pulse Width = 14.6 FROM acqus param 18 at 29598 Presaturation Frequency = param 19 at 29931 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4 Acquisition Time = 4 param 20 at 30122 ----------- MNova page 1 Acquisition Date = 2023-02-09T03:15:50 was Acquisition Date 2023-02-09T03:15:50 Acquisition Date = 2023-02-09T03:15:50 param 21 at 30361 ----------- MNova page 1 Modification Date = 2024-11-02T07:12:08 was Modification Date 2024-11-02T07:12:08 FROM acqus Modification Date = 2024-11-02T07:12:08 FROM acqus param 22 at 30522 Class = null param 23 at 30583 Purity = null param 24 at 30648 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30733 ----------- MNova page 1 Spectrometer Frequency = 658.921507297 was Spectrometer Frequency 658.921507297 Spectrometer Frequency = 658.921507297 param 26 at 30854 ----------- MNova page 1 Spectral Width = 156250.0 was Spectral Width 156250 Spectral Width = 156250 param 27 at 30945 ----------- MNova page 1 Lowest Frequency = -144023.740757055 was Lowest Frequency -144023.740757055 Lowest Frequency = -144023.740757055 param 28 at 31062 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 31133 ----------- MNova page 1 Acquired Size = 625000 was Acquired Size 625000 Acquired Size = 625000 param 30 at 31268 ----------- MNova page 1 Spectral Size = 1048576 was Spectral Size 1048576 Spectral Size = 1048576 param 31 at 31359 Absolute Reference = null param 32 at 31446 ----------- MNova page 1 Digital Resolution = 0.149011611938477 was Digital Resolution 0.149011611938477 Digital Resolution = 0.149011611938477 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=5492382 avail=0 MestreLabIFDVendorPlugin done 1 pages for 4/4-F/4-F.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 4/4-F/4-F.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 4/4-H/4-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1420 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30000 param 1 at 30004 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/YqYGWuLYQvW2wLpRcbmr6A/10/fid param 2 at 30255 ----------- MNova page 1 Title = RP237 char_2.10.fid was Title RP237 char_2.10.fid Title = RP237 char_2.10.fid param 3 at 30528 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 6 was Comment PROTON.ucl CDCl3 {C:\700} tds 6 Comment = PROTON.ucl CDCl3 {C:\700} tds 6 param 4 at 30697 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30820 Owner = nmrsu FROM acqus param 6 at 30911 Site = null param 7 at 30970 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31083 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31172 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31273 ----------- MNova page 1 Temperature = 298.1496 was Temperature 298.1496 FROM acqus Temperature = 298.1496 FROM acqus param 11 at 31378 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31491 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31642 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31815 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31914 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 32023 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32128 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32229 Presaturation Frequency = param 19 at 32562 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32769 ----------- MNova page 1 Acquisition Date = 2023-06-06T12:43:22 was Acquisition Date 2023-06-06T12:43:22 Acquisition Date = 2023-06-06T12:43:22 param 21 at 33008 ----------- MNova page 1 Modification Date = 2024-11-02T07:09:26 was Modification Date 2024-11-02T07:09:26 FROM acqus Modification Date = 2024-11-02T07:09:26 FROM acqus param 22 at 33169 Class = null param 23 at 33230 Purity = null param 24 at 33295 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33380 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33501 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33612 ----------- MNova page 1 Lowest Frequency = -2636.74335542072 was Lowest Frequency -2636.74335542072 Lowest Frequency = -2636.74335542072 param 28 at 33729 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33798 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33931 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34020 Absolute Reference = null param 32 at 34107 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574398 avail=0 MestreLabIFDVendorPlugin done 1 pages for 4/4-H/4-H.mnova ============================================= !rezip pattern found 4/4-H/4-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 580 Procter::4/4-H/4-H.zip|10/>as>4_4-H_4-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 15/15-C/15-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30138 param 1 at 30142 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/Q6kTQowqTFCk$u01D3NvEw/13/fid param 2 at 30393 ----------- MNova page 1 Title = RP318 washed full.13.fid was Title RP318 washed full.13.fid Title = RP318 washed full.13.fid param 3 at 30676 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 13 was Comment C13CPD.ucl CDCl3 {C:\700} tds 13 Comment = C13CPD.ucl CDCl3 {C:\700} tds 13 param 4 at 30847 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30970 Owner = nmrsu FROM acqus param 6 at 31061 Site = null param 7 at 31120 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31233 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31322 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31423 ----------- MNova page 1 Temperature = 297.999 was Temperature 297.999 FROM acqus Temperature = 297.999 FROM acqus param 11 at 31526 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31643 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31794 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31967 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32072 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32171 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32276 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32377 Presaturation Frequency = param 19 at 32710 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32917 ----------- MNova page 1 Acquisition Date = 2023-08-09T19:46:01 was Acquisition Date 2023-08-09T19:46:01 Acquisition Date = 2023-08-09T19:46:01 param 21 at 33156 ----------- MNova page 1 Modification Date = 2024-11-02T10:11:35 was Modification Date 2024-11-02T10:11:35 FROM acqus Modification Date = 2024-11-02T10:11:35 FROM acqus param 22 at 33317 Class = null param 23 at 33378 Purity = null param 24 at 33443 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33528 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33655 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33766 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33883 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33954 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34087 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34176 Absolute Reference = null param 32 at 34263 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427064 avail=0 MestreLabIFDVendorPlugin done 1 pages for 15/15-C/15-C.mnova ============================================= !rezip pattern found 15/15-C/15-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 588 Procter::15/15-C/15-C.zip|13/>as>15_15-C_15-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 15/15-H/15-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 590 Procter::15/15-H/15-H.zip|10/>as>15_15-H_15-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30057 param 1 at 30061 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/O3kRyR6pT$GQ0I7PlYQKwQ/10/fid param 2 at 30312 ----------- MNova page 1 Title = RP318 washed full.10.fid was Title RP318 washed full.10.fid Title = RP318 washed full.10.fid param 3 at 30595 ----------- MNova page 1 Comment = PROTON36s.ucl CDCl3 {C:\700} tds 13 was Comment PROTON36s.ucl CDCl3 {C:\700} tds 13 Comment = PROTON36s.ucl CDCl3 {C:\700} tds 13 param 4 at 30772 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30895 Owner = nmrsu FROM acqus param 6 at 30986 Site = null param 7 at 31045 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31158 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31247 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31348 ----------- MNova page 1 Temperature = 298.0001 was Temperature 298.0001 FROM acqus Temperature = 298.0001 FROM acqus param 11 at 31453 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31566 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31717 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31890 ----------- MNova page 1 Number of Scans = 32 was Number of Scans 32 FROM acqus Number of Scans = 32 FROM acqus param 15 at 31991 ----------- MNova page 1 Receiver Gain = 16.00379 was Receiver Gain 16.00379 FROM acqus Receiver Gain = 16.00379 FROM acqus param 16 at 32100 ----------- MNova page 1 Relaxation Delay = 36.0 was Relaxation Delay 36 FROM acqus Relaxation Delay = 36 FROM acqus param 17 at 32207 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32308 Presaturation Frequency = param 19 at 32641 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32848 ----------- MNova page 1 Acquisition Date = 2023-08-09T14:09:47 was Acquisition Date 2023-08-09T14:09:47 Acquisition Date = 2023-08-09T14:09:47 param 21 at 33087 ----------- MNova page 1 Modification Date = 2024-11-02T10:09:42 was Modification Date 2024-11-02T10:09:42 FROM acqus Modification Date = 2024-11-02T10:09:42 FROM acqus param 22 at 33248 Class = null param 23 at 33309 Purity = null param 24 at 33374 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33459 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33580 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33691 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33808 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33877 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 34010 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34099 Absolute Reference = null param 32 at 34186 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574564 avail=0 MestreLabIFDVendorPlugin done 1 pages for 15/15-H/15-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 3/3-C/3-C.zip|11/ [IFDRepresentation type=null ref=[IFDReference 595 Procter::3/3-C/3-C.zip|11/>as>3_3-C_3-C.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1402 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28194 param 1 at 28198 Data File Name = /private/var/folders/bp/m_4195y96sx1d256lqvkcvym0000gq/T/2NggvjHZQQWs2OFmDoSCGA/13C/11/fid param 2 at 28457 ----------- MNova page 1 Title = 13C.11.fid was Title 13C.11.fid Title = 13C.11.fid param 3 at 28712 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 24 was Comment C13CPD.ucl CDCl3 {C:\700} tds 24 Comment = C13CPD.ucl CDCl3 {C:\700} tds 24 param 4 at 28883 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29006 Owner = nmrsu FROM acqus param 6 at 29097 Site = null param 7 at 29156 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 29269 Author = null param 9 at 29332 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29433 ----------- MNova page 1 Temperature = 298.1479 was Temperature 298.1479 FROM acqus Temperature = 298.1479 FROM acqus param 11 at 29538 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 29655 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29886 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 30059 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 30164 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30263 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 30368 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 30469 Presaturation Frequency = param 19 at 30802 ----------- MNova page 1 Acquisition Time = 0.7864140000000003 was Acquisition Time 0.7864140000000003 Acquisition Time = 0.7864140000000003 param 20 at 31027 ----------- MNova page 1 Acquisition Date = 2023-05-30T23:39:26 was Acquisition Date 2023-05-30T23:39:26 Acquisition Date = 2023-05-30T23:39:26 param 21 at 31266 ----------- MNova page 1 Modification Date = 2024-10-02T10:33:52 was Modification Date 2024-10-02T10:33:52 FROM acqus Modification Date = 2024-10-02T10:33:52 FROM acqus param 22 at 31427 Class = null param 23 at 31488 Purity = null param 24 at 31553 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31638 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 31765 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 31876 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 31993 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 32064 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 32197 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 32286 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 param 32 at 32405 Absolute Reference = null processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=423805 avail=0 MestreLabIFDVendorPlugin done 1 pages for 3/3-C/3-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 3/3-C/3-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 3/3-H/3-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 3/3-H/3-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 603 Procter::3/3-H/3-H.zip|10/>as>3_3-H_3-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1766 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27764 param 1 at 27768 Data File Name = /private/var/folders/bp/m_4195y96sx1d256lqvkcvym0000gq/T/MzjlKiuiRrOSip+QO4kmiQ/1H/10/fid param 2 at 28025 ----------- MNova page 1 Title = 1H.10.fid was Title 1H.10.fid Title = 1H.10.fid param 3 at 28278 ----------- MNova page 1 Comment = PROTON90.ucl CDCl3 {C:\700} tds 24 was Comment PROTON90.ucl CDCl3 {C:\700} tds 24 Comment = PROTON90.ucl CDCl3 {C:\700} tds 24 param 4 at 28453 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28576 Owner = nmrsu FROM acqus param 6 at 28667 Site = null param 7 at 28726 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 28839 Author = null param 9 at 28902 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29003 ----------- MNova page 1 Temperature = 298.1494 was Temperature 298.1494 FROM acqus Temperature = 298.1494 FROM acqus param 11 at 29108 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 29217 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29448 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29621 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29720 ----------- MNova page 1 Receiver Gain = 36.0 was Receiver Gain 36 FROM acqus Receiver Gain = 36 FROM acqus param 16 at 29817 ----------- MNova page 1 Relaxation Delay = 56.0 was Relaxation Delay 56 FROM acqus Relaxation Delay = 56 FROM acqus param 17 at 29924 ----------- MNova page 1 Pulse Width = 13.52 was Pulse Width 13.52 FROM acqus Pulse Width = 13.52 FROM acqus param 18 at 30027 Presaturation Frequency = param 19 at 30360 ----------- MNova page 1 Acquisition Time = 3.999959999999997 was Acquisition Time 3.999959999999997 Acquisition Time = 3.999959999999997 param 20 at 30583 ----------- MNova page 1 Acquisition Date = 2023-05-30T22:48:37 was Acquisition Date 2023-05-30T22:48:37 Acquisition Date = 2023-05-30T22:48:37 param 21 at 30822 ----------- MNova page 1 Modification Date = 2024-10-02T10:23:55 was Modification Date 2024-10-02T10:23:55 FROM acqus Modification Date = 2024-10-02T10:23:55 FROM acqus param 22 at 30983 Class = null param 23 at 31044 Purity = null param 24 at 31109 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31194 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 31315 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 31426 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 31543 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31612 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 31745 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31834 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 param 32 at 31955 Absolute Reference = null processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=570221 avail=0 MestreLabIFDVendorPlugin done 1 pages for 3/3-H/3-H.mnova ============================================= MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29554 param 1 at 29558 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/e7ew+CNQRnqh+5Feh3lMAg/13/fid param 2 at 29809 ----------- MNova page 1 Title = RP349 full char.13.fid was Title RP349 full char.13.fid Title = RP349 full char.13.fid param 3 at 30088 ----------- MNova page 1 Comment = C13CPD.ucl DMSO {C:\700} tds 45 was Comment C13CPD.ucl DMSO {C:\700} tds 45 Comment = C13CPD.ucl DMSO {C:\700} tds 45 param 4 at 30257 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30380 Owner = nmrsu FROM acqus param 6 at 30471 Site = null param 7 at 30530 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30643 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30732 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 30831 ----------- MNova page 1 Temperature = 297.9991 was Temperature 297.9991 FROM acqus Temperature = 297.9991 FROM acqus param 11 at 30936 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31053 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31204 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31377 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31482 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 31581 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31686 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 31787 Presaturation Frequency = param 19 at 32120 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32327 ----------- MNova page 1 Acquisition Date = 2023-11-22T02:59:44 was Acquisition Date 2023-11-22T02:59:44 Acquisition Date = 2023-11-22T02:59:44 param 21 at 32566 ----------- MNova page 1 Modification Date = 2024-11-02T10:02:08 was Modification Date 2024-11-02T10:02:08 FROM acqus Modification Date = 2024-11-02T10:02:08 FROM acqus param 22 at 32727 Class = null param 23 at 32788 Purity = null param 24 at 32853 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32938 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33065 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33176 ----------- MNova page 1 Lowest Frequency = -2529.51059150913 was Lowest Frequency -2529.51059150913 Lowest Frequency = -2529.51059150913 param 28 at 33293 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33364 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33497 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33586 Absolute Reference = null param 32 at 33673 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426413 avail=0 MestreLabIFDVendorPlugin done 1 pages for 12/12-C/12-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 12/12-C/12-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 12/12-C/12-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 612 Procter::12/12-C/12-C.zip|13/>as>12_12-C_12-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 12/12-H/12-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 616 Procter::12/12-H/12-H.zip|10/>as>12_12-H_12-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3-bromophenyl)-1H-pyrazole-3-carboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 15 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 15 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30270 param 1 at 30274 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/ETYNHVLGTCW4plGNtixKRQ/10/fid param 2 at 30525 ----------- MNova page 1 Title = RP349 full char.10.fid was Title RP349 full char.10.fid Title = RP349 full char.10.fid param 3 at 30804 ----------- MNova page 1 Comment = PROTON.ucl DMSO {C:\700} tds 45 was Comment PROTON.ucl DMSO {C:\700} tds 45 Comment = PROTON.ucl DMSO {C:\700} tds 45 param 4 at 30973 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31096 Owner = nmrsu FROM acqus param 6 at 31187 Site = null param 7 at 31246 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31359 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31448 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 31547 ----------- MNova page 1 Temperature = 297.9991 was Temperature 297.9991 FROM acqus Temperature = 297.9991 FROM acqus param 11 at 31652 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31765 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31916 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32089 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 32188 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 32297 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32402 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32503 Presaturation Frequency = param 19 at 32836 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 33043 ----------- MNova page 1 Acquisition Date = 2023-11-21T19:16:51 was Acquisition Date 2023-11-21T19:16:51 Acquisition Date = 2023-11-21T19:16:51 param 21 at 33282 ----------- MNova page 1 Modification Date = 2024-11-02T10:01:28 was Modification Date 2024-11-02T10:01:28 FROM acqus Modification Date = 2024-11-02T10:01:28 FROM acqus param 22 at 33443 Class = null param 23 at 33504 Purity = null param 24 at 33569 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33654 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33775 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33886 ----------- MNova page 1 Lowest Frequency = -2632.38024490511 was Lowest Frequency -2632.38024490511 Lowest Frequency = -2632.38024490511 param 28 at 34003 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 34072 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 34205 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34294 Absolute Reference = null param 32 at 34381 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=575508 avail=0 MestreLabIFDVendorPlugin done 1 pages for 12/12-H/12-H.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 12/12-H/12-H.jdx ! JCAMPDX Plugin TODO: accept JDX file 37b/37b-C/37b-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1456 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30136 param 1 at 30140 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/1HBTaUDUTBmQQUdVpTj2ww/11/fid param 2 at 30391 ----------- MNova page 1 Title = RP184 - 2 for 13C.11.fid was Title RP184 - 2 for 13C.11.fid Title = RP184 - 2 for 13C.11.fid param 3 at 30674 C13CPD.ucl CDCl3 {D:\500} tds 20 was Comment RP184 B(OArF3)3 recryst C13CPD.ucl CDCl3 {D:\500} tds 20yst param 4 at 30895 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31018 Owner = root FROM acqus param 6 at 31107 Site = null param 7 at 31166 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 31279 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31368 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31469 ----------- MNova page 1 Temperature = 301.591 was Temperature 301.591 FROM acqus Temperature = 301.591 FROM acqus param 11 at 31572 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31689 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31840 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 32003 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32108 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32207 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32312 ----------- MNova page 1 Pulse Width = 10.0 was Pulse Width 10 FROM acqus Pulse Width = 10 FROM acqus param 18 at 32409 Presaturation Frequency = param 19 at 32742 ----------- MNova page 1 Acquisition Time = 1.0878839 was Acquisition Time 1.0878839 Acquisition Time = 1.0878839 param 20 at 32949 ----------- MNova page 1 Acquisition Date = 2022-03-23T07:01:29 was Acquisition Date 2022-03-23T07:01:29 Acquisition Date = 2022-03-23T07:01:29 param 21 at 33188 ----------- MNova page 1 Modification Date = 2024-11-03T10:14:02 was Modification Date 2024-11-03T10:14:02 FROM acqus Modification Date = 2024-11-03T10:14:02 FROM acqus param 22 at 33349 Class = null param 23 at 33410 Purity = null param 24 at 33475 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33560 ----------- MNova page 1 Spectrometer Frequency = 125.772879460623 was Spectrometer Frequency 125.772879460623 Spectrometer Frequency = 125.772879460623 param 26 at 33687 ----------- MNova page 1 Spectral Width = 35714.2857142857 was Spectral Width 35714.2857142857 Spectral Width = 35714.2857142857 param 27 at 33798 ----------- MNova page 1 Lowest Frequency = -2750.44452864811 was Lowest Frequency -2750.44452864811 Lowest Frequency = -2750.44452864811 param 28 at 33915 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33986 ----------- MNova page 1 Acquired Size = 38853 was Acquired Size 38853 Acquired Size = 38853 param 30 at 34119 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34208 Absolute Reference = null param 32 at 34295 ----------- MNova page 1 Digital Resolution = 0.272478376116071 was Digital Resolution 0.272478376116071 Digital Resolution = 0.272478376116071 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=441000 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37b/37b-C/37b-C.mnova ============================================= !rezip pattern found 37b/37b-C/37b-C.zip|11/ [IFDRepresentation type=null ref=[IFDReference 626 Procter::37b/37b-C/37b-C.zip|11/>as>37b_37b-C_37b-C.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1456 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27129 param 1 at 27133 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/1qA$O6AISQyxBfS9FuDgDA/11/fid param 2 at 27384 ----------- MNova page 1 Title = RP184 - 2.11.fid was Title RP184 - 2.11.fid Title = RP184 - 2.11.fid param 3 at 27651 B11.ucl CDCl3 {U:\400} tds 16 was Comment RP184 -2 B(OArF3)3 B11.ucl CDCl3 {U:\400} tds 163 param 4 at 27856 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27979 Owner = aea FROM acqus param 6 at 28066 Site = null param 7 at 28125 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 28232 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28321 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 28422 ----------- MNova page 1 Temperature = 294.46 was Temperature 294.46 FROM acqus Temperature = 294.46 FROM acqus param 11 at 28523 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 28632 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28783 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 28952 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 29053 ----------- MNova page 1 Receiver Gain = 1620.0 was Receiver Gain 1620 FROM acqus Receiver Gain = 1620 FROM acqus param 16 at 29154 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29259 ----------- MNova page 1 Pulse Width = 82.5 was Pulse Width 82.5 FROM acqus Pulse Width = 82.5 FROM acqus param 18 at 29360 Presaturation Frequency = param 19 at 29693 ----------- MNova page 1 Acquisition Time = 0.9999332 was Acquisition Time 0.9999332 Acquisition Time = 0.9999332 param 20 at 29900 ----------- MNova page 1 Acquisition Date = 2022-03-22T01:02:00 was Acquisition Date 2022-03-22T01:02:00 Acquisition Date = 2022-03-22T01:02:00 param 21 at 30139 ----------- MNova page 1 Modification Date = 2024-11-03T10:14:38 was Modification Date 2024-11-03T10:14:38 FROM acqus Modification Date = 2024-11-03T10:14:38 FROM acqus param 22 at 30300 Class = null param 23 at 30361 Purity = null param 24 at 30426 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30511 ----------- MNova page 1 Spectrometer Frequency = 128.3673381341 was Spectrometer Frequency 128.3673381341 Spectrometer Frequency = 128.3673381341 param 26 at 30634 ----------- MNova page 1 Spectral Width = 51020.4081632652 was Spectral Width 51020.4081632652 Spectral Width = 51020.4081632652 param 27 at 30745 ----------- MNova page 1 Lowest Frequency = -26152.0388332461 was Lowest Frequency -26152.0388332461 Lowest Frequency = -26152.0388332461 param 28 at 30862 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30933 ----------- MNova page 1 Acquired Size = 51017 was Acquired Size 51017 Acquired Size = 51017 param 30 at 31066 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31155 Absolute Reference = null param 32 at 31242 ----------- MNova page 1 Digital Resolution = 0.389254823022958 was Digital Resolution 0.389254823022958 Digital Resolution = 0.389254823022958 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=533325 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37b/37b-B/37b-B.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 37b/37b-B/37b-B.jdx !rezip pattern found 37b/37b-B/37b-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 633 Procter::37b/37b-B/37b-B.zip|11/>as>37b_37b-B_37b-B.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 37b/37b-H/37b-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 637 Procter::37b/37b-H/37b-H.zip|10/>as>37b_37b-H_37b-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 37b/37b-H/37b-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1456 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28046 param 1 at 28050 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/fIOQ6acuQGOeZJimMesmjQ/10/fid param 2 at 28301 ----------- MNova page 1 Title = RP184 - 2.10.fid was Title RP184 - 2.10.fid Title = RP184 - 2.10.fid param 3 at 28568 PROTON.ucl CDCl3 {U:\400} tds 16 was Comment RP184 -2 B(OArF3)3 PROTON.ucl CDCl3 {U:\400} tds 16 param 4 at 28779 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28902 Owner = aea FROM acqus param 6 at 28989 Site = null param 7 at 29048 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 29155 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29244 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29345 ----------- MNova page 1 Temperature = 294.5795 was Temperature 294.5795 FROM acqus Temperature = 294.5795 FROM acqus param 11 at 29450 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29563 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29714 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 29883 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29982 ----------- MNova page 1 Receiver Gain = 362.0 was Receiver Gain 362 FROM acqus Receiver Gain = 362 FROM acqus param 16 at 30081 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30186 ----------- MNova page 1 Pulse Width = 13.45 was Pulse Width 13.45 FROM acqus Pulse Width = 13.45 FROM acqus param 18 at 30289 Presaturation Frequency = param 19 at 30622 ----------- MNova page 1 Acquisition Time = 3.9845889 was Acquisition Time 3.9845889 Acquisition Time = 3.9845889 param 20 at 30829 ----------- MNova page 1 Acquisition Date = 2022-03-22T00:59:00 was Acquisition Date 2022-03-22T00:59:00 Acquisition Date = 2022-03-22T00:59:00 param 21 at 31068 ----------- MNova page 1 Modification Date = 2024-11-03T10:13:02 was Modification Date 2024-11-03T10:13:02 FROM acqus Modification Date = 2024-11-03T10:13:02 FROM acqus param 22 at 31229 Class = null param 23 at 31290 Purity = null param 24 at 31355 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31440 ----------- MNova page 1 Spectrometer Frequency = 400.102470781281 was Spectrometer Frequency 400.102470781281 Spectrometer Frequency = 400.102470781281 param 26 at 31567 ----------- MNova page 1 Spectral Width = 8223.68421052632 was Spectral Width 8223.68421052632 Spectral Width = 8223.68421052632 param 27 at 31678 ----------- MNova page 1 Lowest Frequency = -1651.06130125182 was Lowest Frequency -1651.06130125182 Lowest Frequency = -1651.06130125182 param 28 at 31795 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31864 ----------- MNova page 1 Acquired Size = 32768 was Acquired Size 32768 Acquired Size = 32768 param 30 at 31997 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 32084 Absolute Reference = null param 32 at 32171 ----------- MNova page 1 Digital Resolution = 0.125483462685033 was Digital Resolution 0.125483462685033 Digital Resolution = 0.125483462685033 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=362806 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37b/37b-H/37b-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 37b/37b-F/37b-F.jdx MNova version 14.3.3-33362 reading page 1 pos=1456 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29439 param 1 at 29443 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/EMCbefr$Tj6cdhqPq4RjyQ/12/fid param 2 at 29694 ----------- MNova page 1 Title = RP184 - 2.12.fid was Title RP184 - 2.12.fid Title = RP184 - 2.12.fid param 3 at 29961 F19CPD.ucl CDCl3 {U:\400} tds 16 was Comment RP184 -2 B(OArF3)3 F19CPD.ucl CDCl3 {U:\400} tds 16 param 4 at 30172 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30295 Owner = aea FROM acqus param 6 at 30382 Site = null param 7 at 30441 ----------- MNova page 1 Instrument = av400 was Instrument av400 FROM acqus Instrument = av400 FROM acqus param 8 at 30548 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30637 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30738 ----------- MNova page 1 Temperature = 294.699 was Temperature 294.699 FROM acqus Temperature = 294.699 FROM acqus param 11 at 30841 ----------- MNova page 1 Pulse Sequence = zgfhigqn.2 was Pulse Sequence zgfhigqn.2 FROM acqus Pulse Sequence = zgfhigqn.2 FROM acqus param 12 at 30966 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31117 ----------- MNova page 1 Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 was Probe 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus Probe = 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/1080 FROM acqus param 14 at 31286 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 31387 ----------- MNova page 1 Receiver Gain = 2050.0 was Receiver Gain 2050 FROM acqus Receiver Gain = 2050 FROM acqus param 16 at 31488 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31593 ----------- MNova page 1 Pulse Width = 64.0 was Pulse Width 64 FROM acqus Pulse Width = 64 FROM acqus param 18 at 31690 Presaturation Frequency = param 19 at 32023 ----------- MNova page 1 Acquisition Time = 0.7340032 was Acquisition Time 0.7340032 Acquisition Time = 0.7340032 param 20 at 32230 ----------- MNova page 1 Acquisition Date = 2022-03-22T01:05:00 was Acquisition Date 2022-03-22T01:05:00 Acquisition Date = 2022-03-22T01:05:00 param 21 at 32469 ----------- MNova page 1 Modification Date = 2024-11-03T10:15:14 was Modification Date 2024-11-03T10:15:14 FROM acqus Modification Date = 2024-11-03T10:15:14 FROM acqus param 22 at 32630 Class = null param 23 at 32691 Purity = null param 24 at 32756 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32841 ----------- MNova page 1 Spectrometer Frequency = 376.432490997498 was Spectrometer Frequency 376.432490997498 Spectrometer Frequency = 376.432490997498 param 26 at 32968 ----------- MNova page 1 Spectral Width = 89285.7142857142 was Spectral Width 89285.7142857142 Spectral Width = 89285.7142857142 param 27 at 33079 ----------- MNova page 1 Lowest Frequency = -82289.8713579931 was Lowest Frequency -82289.8713579931 Lowest Frequency = -82289.8713579931 param 28 at 33196 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 33267 ----------- MNova page 1 Acquired Size = 65536 was Acquired Size 65536 Acquired Size = 65536 param 30 at 33400 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33489 Absolute Reference = null param 32 at 33576 ----------- MNova page 1 Digital Resolution = 0.681195940290178 was Digital Resolution 0.681195940290178 Digital Resolution = 0.681195940290178 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=653196 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37b/37b-F/37b-F.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(3,4,5-trifluorophenyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 11 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 11 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 37b/37b-F/37b-F.zip|12/ [IFDRepresentation type=null ref=[IFDReference 646 Procter::37b/37b-F/37b-F.zip|12/>as>37b_37b-F_37b-F.zip..12.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26498 param 1 at 26502 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/3QYWrB12T9arDJYM4383cQ/11/fid param 2 at 26753 ----------- MNova page 1 Title = 3QYWrB12T9arDJYM4383cQ.11.fid was Title 3QYWrB12T9arDJYM4383cQ.11.fid Title = 3QYWrB12T9arDJYM4383cQ.11.fid param 3 at 27046 ----------- MNova page 1 Comment = B11zgbs.ucl None {D:\500} tds 26 was Comment B11zgbs.ucl None {D:\500} tds 26 Comment = B11zgbs.ucl None {D:\500} tds 26 param 4 at 27217 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27340 Owner = root FROM acqus param 6 at 27429 Site = null param 7 at 27488 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 27601 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27690 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 27789 ----------- MNova page 1 Temperature = 298.1586 was Temperature 298.1586 FROM acqus Temperature = 298.1586 FROM acqus param 11 at 27894 ----------- MNova page 1 Pulse Sequence = zgbs was Pulse Sequence zgbs FROM acqus Pulse Sequence = zgbs FROM acqus param 12 at 28007 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28158 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 28321 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 28422 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28521 ----------- MNova page 1 Relaxation Delay = 0.3 was Relaxation Delay 0.3 FROM acqus Relaxation Delay = 0.3 FROM acqus param 17 at 28630 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28731 Presaturation Frequency = param 19 at 29064 ----------- MNova page 1 Acquisition Time = 0.7999912000000002 was Acquisition Time 0.7999912000000002 Acquisition Time = 0.7999912000000002 param 20 at 29289 ----------- MNova page 1 Acquisition Date = 2025-01-14T12:15:06 was Acquisition Date 2025-01-14T12:15:06 Acquisition Date = 2025-01-14T12:15:06 param 21 at 29528 ----------- MNova page 1 Modification Date = 2025-02-12T07:58:50 was Modification Date 2025-02-12T07:58:50 FROM acqus Modification Date = 2025-02-12T07:58:50 FROM acqus param 22 at 29689 Class = null param 23 at 29750 Purity = null param 24 at 29815 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 29900 ----------- MNova page 1 Spectrometer Frequency = 160.461579166 was Spectrometer Frequency 160.461579166 Spectrometer Frequency = 160.461579166 param 26 at 30021 ----------- MNova page 1 Spectral Width = 65789.4736842105 was Spectral Width 65789.4736842105 Spectral Width = 65789.4736842105 param 27 at 30132 ----------- MNova page 1 Lowest Frequency = -33248.9649628043 was Lowest Frequency -33248.9649628043 Lowest Frequency = -33248.9649628043 param 28 at 30249 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30320 ----------- MNova page 1 Acquired Size = 52631 was Acquired Size 52631 Acquired Size = 52631 param 30 at 30453 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30542 Absolute Reference = null param 32 at 30629 ----------- MNova page 1 Digital Resolution = 0.501933850740131 was Digital Resolution 0.501933850740131 Digital Resolution = 0.501933850740131 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=545026 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38f/38f-B/38f-B.mnova ============================================= !rezip pattern found 38f/38f-B/38f-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 650 Procter::38f/38f-B/38f-B.zip|11/>as>38f_38f-B_38f-B.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: OH An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 2-Cl(C6H4)B(OH)2 + 2NH2Py 70C 18 hrs tBuOAc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: OH An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 2-Cl(C6H4)B(OH)2 + 2NH2Py 70C 18 hrs tBuOAc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38f/38f-B/38f.cdxml MF=null ! JCAMPDX Plugin TODO: accept JDX file 38f/38f-B/38f-B.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: OH An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 2-Cl(C6H4)B(OH)2 + 2NH2Py 70C 18 hrs tBuOAc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: OH An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 2-Cl(C6H4)B(OH)2 + 2NH2Py 70C 18 hrs tBuOAc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38f/38f.cdxml MF=null ! JCAMPDX Plugin TODO: accept JDX file 38f/38f-H/38f-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: OH An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 2-Cl(C6H4)B(OH)2 + 2NH2Py 70C 18 hrs tBuOAc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: OH An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: 2-Cl(C6H4)B(OH)2 + 2NH2Py 70C 18 hrs tBuOAc !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 17 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 17 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38f/38f-H/38f.cdxml MF=null !rezip pattern found 38f/38f-H/38f-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 657 Procter::38f/38f-H/38f-H.zip|10/>as>38f_38f-H_38f-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26968 param 1 at 26972 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/5uy2GhVGTDe0L0o+F86MoA/10/fid param 2 at 27223 ----------- MNova page 1 Title = 5uy2GhVGTDe0L0o+F86MoA.10.fid was Title 5uy2GhVGTDe0L0o+F86MoA.10.fid Title = 5uy2GhVGTDe0L0o+F86MoA.10.fid param 3 at 27516 ----------- MNova page 1 Comment = PROTON.ucl None {D:\500} tds 26 was Comment PROTON.ucl None {D:\500} tds 26 Comment = PROTON.ucl None {D:\500} tds 26 param 4 at 27685 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27808 Owner = root FROM acqus param 6 at 27897 Site = null param 7 at 27956 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 28069 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28158 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 28257 ----------- MNova page 1 Temperature = 298.1595 was Temperature 298.1595 FROM acqus Temperature = 298.1595 FROM acqus param 11 at 28362 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 28475 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28626 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 28789 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 28888 ----------- MNova page 1 Receiver Gain = 6.618108 was Receiver Gain 6.618108 FROM acqus Receiver Gain = 6.618108 FROM acqus param 16 at 28997 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29102 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 29199 Presaturation Frequency = param 19 at 29532 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4 Acquisition Time = 4 param 20 at 29723 ----------- MNova page 1 Acquisition Date = 2025-01-14T12:12:49 was Acquisition Date 2025-01-14T12:12:49 Acquisition Date = 2025-01-14T12:12:49 param 21 at 29962 ----------- MNova page 1 Modification Date = 2025-02-12T07:56:42 was Modification Date 2025-02-12T07:56:42 FROM acqus Modification Date = 2025-02-12T07:56:42 FROM acqus param 22 at 30123 Class = null param 23 at 30184 Purity = null param 24 at 30249 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30334 ----------- MNova page 1 Spectrometer Frequency = 500.133088302 was Spectrometer Frequency 500.133088302 Spectrometer Frequency = 500.133088302 param 26 at 30455 ----------- MNova page 1 Spectral Width = 9999.99999999999 was Spectral Width 9999.99999999999 Spectral Width = 9999.99999999999 param 27 at 30566 ----------- MNova page 1 Lowest Frequency = -3015.914193855 was Lowest Frequency -3015.914193855 Lowest Frequency = -3015.914193855 param 28 at 30679 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 30748 ----------- MNova page 1 Acquired Size = 40000 was Acquired Size 40000 Acquired Size = 40000 param 30 at 30881 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 30968 Absolute Reference = null param 32 at 31055 ----------- MNova page 1 Digital Resolution = 0.152587890625 was Digital Resolution 0.152587890625 Digital Resolution = 0.152587890625 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=418431 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38f/38f-H/38f-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: pyridin-2-amine XmlChemDrawReader unassigned text: 2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane XmlCdxReader attaching fragment 21586 Ph XmlCdxReader attaching fragment 21585 Ph XmlCdxReader attaching fragment 12441 Ph !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: pyridin-2-amine XmlChemDrawReader unassigned text: 2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane XmlCdxReader attaching fragment 21586 Ph XmlCdxReader attaching fragment 21585 Ph XmlCdxReader attaching fragment 12441 Ph !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: pyridin-2-amine XmlChemDrawReader unassigned text: 2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane XmlCdxReader attaching fragment 21586 Ph XmlCdxReader attaching fragment 21585 Ph XmlCdxReader attaching fragment 12441 Ph !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: pyridin-2-amine XmlChemDrawReader unassigned text: 2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane XmlCdxReader attaching fragment 21586 Ph XmlCdxReader attaching fragment 21585 Ph XmlCdxReader attaching fragment 12441 Ph !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 38a/38a-C/38a-C.zip|14/ [IFDRepresentation type=null ref=[IFDReference 662 Procter::38a/38a-C/38a-C.zip|14/>as>38a_38a-C_38a-C.zip..14.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1680 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28163 param 1 at 28167 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/xS28LK7sRbOOdkGOhfuIvg/14/fid param 2 at 28418 ----------- MNova page 1 Title = xS28LK7sRbOOdkGOhfuIvg.14.fid was Title xS28LK7sRbOOdkGOhfuIvg.14.fid Title = xS28LK7sRbOOdkGOhfuIvg.14.fid param 3 at 28711 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {D:\500} tds 26 was Comment C13CPD.ucl CDCl3 {D:\500} tds 26 Comment = C13CPD.ucl CDCl3 {D:\500} tds 26 param 4 at 28882 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29005 Owner = root FROM acqus param 6 at 29094 Site = null param 7 at 29153 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 29266 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29355 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29456 ----------- MNova page 1 Temperature = 298.0003 was Temperature 298.0003 FROM acqus Temperature = 298.0003 FROM acqus param 11 at 29561 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 29678 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29829 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 29992 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 30097 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30196 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 30301 ----------- MNova page 1 Pulse Width = 10.0 was Pulse Width 10 FROM acqus Pulse Width = 10 FROM acqus param 18 at 30398 Presaturation Frequency = param 19 at 30731 ----------- MNova page 1 Acquisition Time = 1.0878840000000003 was Acquisition Time 1.0878840000000003 Acquisition Time = 1.0878840000000003 param 20 at 30956 ----------- MNova page 1 Acquisition Date = 2022-12-02T01:07:41 was Acquisition Date 2022-12-02T01:07:41 Acquisition Date = 2022-12-02T01:07:41 param 21 at 31195 ----------- MNova page 1 Modification Date = 2024-11-10T09:56:28 was Modification Date 2024-11-10T09:56:28 FROM acqus Modification Date = 2024-11-10T09:56:28 FROM acqus param 22 at 31356 Class = null param 23 at 31417 Purity = null param 24 at 31482 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31567 ----------- MNova page 1 Spectrometer Frequency = 125.772879460623 was Spectrometer Frequency 125.772879460623 Spectrometer Frequency = 125.772879460623 param 26 at 31694 ----------- MNova page 1 Spectral Width = 35714.2857142857 was Spectral Width 35714.2857142857 Spectral Width = 35714.2857142857 param 27 at 31805 ----------- MNova page 1 Lowest Frequency = -2750.44452864811 was Lowest Frequency -2750.44452864811 Lowest Frequency = -2750.44452864811 param 28 at 31922 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 31993 ----------- MNova page 1 Acquired Size = 38853 was Acquired Size 38853 Acquired Size = 38853 param 30 at 32126 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 32215 Absolute Reference = null param 32 at 32302 ----------- MNova page 1 Digital Resolution = 0.272478376116071 was Digital Resolution 0.272478376116071 Digital Resolution = 0.272478376116071 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=437577 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38a/38a-C/38a-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 38a/38a-C/38a-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: pyridin-2-amine XmlChemDrawReader unassigned text: 2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane XmlCdxReader attaching fragment 21586 Ph XmlCdxReader attaching fragment 21585 Ph XmlCdxReader attaching fragment 12441 Ph !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: pyridin-2-amine XmlChemDrawReader unassigned text: 2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane XmlCdxReader attaching fragment 21586 Ph XmlCdxReader attaching fragment 21585 Ph XmlCdxReader attaching fragment 12441 Ph !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 38a/38a-B/38a-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 668 Procter::38a/38a-B/38a-B.zip|11/>as>38a_38a-B_38a-B.zip..11.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1680 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26881 param 1 at 26885 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/wWQrXOeXTACniA+mWqiCew/11/fid param 2 at 27136 ----------- MNova page 1 Title = wWQrXOeXTACniA+mWqiCew.11.fid was Title wWQrXOeXTACniA+mWqiCew.11.fid Title = wWQrXOeXTACniA+mWqiCew.11.fid param 3 at 27429 ----------- MNova page 1 Comment = B11.ucl CDCl3 {D:\500} tds 26 was Comment B11.ucl CDCl3 {D:\500} tds 26 Comment = B11.ucl CDCl3 {D:\500} tds 26 param 4 at 27594 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27717 Owner = root FROM acqus param 6 at 27806 Site = null param 7 at 27865 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 27978 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28067 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 28168 ----------- MNova page 1 Temperature = 298.0021 was Temperature 298.0021 FROM acqus Temperature = 298.0021 FROM acqus param 11 at 28273 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 28382 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28533 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 28696 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 28797 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28896 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 29001 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 29102 Presaturation Frequency = param 19 at 29435 ----------- MNova page 1 Acquisition Time = 0.7999912000000002 was Acquisition Time 0.7999912000000002 Acquisition Time = 0.7999912000000002 param 20 at 29660 ----------- MNova page 1 Acquisition Date = 2022-12-01T16:55:20 was Acquisition Date 2022-12-01T16:55:20 Acquisition Date = 2022-12-01T16:55:20 param 21 at 29899 ----------- MNova page 1 Modification Date = 2024-11-10T09:57:22 was Modification Date 2024-11-10T09:57:22 FROM acqus Modification Date = 2024-11-10T09:57:22 FROM acqus param 22 at 30060 Class = null param 23 at 30121 Purity = null param 24 at 30186 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30271 ----------- MNova page 1 Spectrometer Frequency = 160.461579166 was Spectrometer Frequency 160.461579166 Spectrometer Frequency = 160.461579166 param 26 at 30392 ----------- MNova page 1 Spectral Width = 65789.4736842105 was Spectral Width 65789.4736842105 Spectral Width = 65789.4736842105 param 27 at 30503 ----------- MNova page 1 Lowest Frequency = -32894.7376320751 was Lowest Frequency -32894.7376320751 Lowest Frequency = -32894.7376320751 param 28 at 30620 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30691 ----------- MNova page 1 Acquired Size = 52631 was Acquired Size 52631 Acquired Size = 52631 param 30 at 30824 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30913 Absolute Reference = null param 32 at 31000 ----------- MNova page 1 Digital Resolution = 0.501933850740131 was Digital Resolution 0.501933850740131 Digital Resolution = 0.501933850740131 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=545422 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38a/38a-B/38a-B.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 38a/38a-B/38a-B.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: pyridin-2-amine XmlChemDrawReader unassigned text: 2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane XmlCdxReader attaching fragment 21586 Ph XmlCdxReader attaching fragment 21585 Ph XmlCdxReader attaching fragment 12441 Ph !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: pyridin-2-amine XmlChemDrawReader unassigned text: 2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane XmlCdxReader attaching fragment 21586 Ph XmlCdxReader attaching fragment 21585 Ph XmlCdxReader attaching fragment 12441 Ph !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 31 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 31 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms ! JCAMPDX Plugin TODO: accept JDX file 38a/38a-H/38a-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1680 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27962 param 1 at 27966 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/XbX35K9gS6anp875E9GSiQ/10/fid param 2 at 28217 ----------- MNova page 1 Title = XbX35K9gS6anp875E9GSiQ.10.fid was Title XbX35K9gS6anp875E9GSiQ.10.fid Title = XbX35K9gS6anp875E9GSiQ.10.fid param 3 at 28510 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {D:\500} tds 26 was Comment PROTON.ucl CDCl3 {D:\500} tds 26 Comment = PROTON.ucl CDCl3 {D:\500} tds 26 param 4 at 28681 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28804 Owner = root FROM acqus param 6 at 28893 Site = null param 7 at 28952 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 29065 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29154 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29255 ----------- MNova page 1 Temperature = 297.9975 was Temperature 297.9975 FROM acqus Temperature = 297.9975 FROM acqus param 11 at 29360 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29473 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29624 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 29787 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29886 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 29985 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30090 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 30187 Presaturation Frequency = param 19 at 30520 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4 Acquisition Time = 4 param 20 at 30711 ----------- MNova page 1 Acquisition Date = 2022-12-01T16:51:37 was Acquisition Date 2022-12-01T16:51:37 Acquisition Date = 2022-12-01T16:51:37 param 21 at 30950 ----------- MNova page 1 Modification Date = 2024-11-10T09:54:37 was Modification Date 2024-11-10T09:54:37 FROM acqus Modification Date = 2024-11-10T09:54:37 FROM acqus param 22 at 31111 Class = null param 23 at 31172 Purity = null param 24 at 31237 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31322 ----------- MNova page 1 Spectrometer Frequency = 500.133088302 was Spectrometer Frequency 500.133088302 Spectrometer Frequency = 500.133088302 param 26 at 31443 ----------- MNova page 1 Spectral Width = 9999.99999999999 was Spectral Width 9999.99999999999 Spectral Width = 9999.99999999999 param 27 at 31554 ----------- MNova page 1 Lowest Frequency = -1925.09585434882 was Lowest Frequency -1925.09585434882 Lowest Frequency = -1925.09585434882 param 28 at 31671 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31740 ----------- MNova page 1 Acquired Size = 40000 was Acquired Size 40000 Acquired Size = 40000 param 30 at 31873 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 31960 Absolute Reference = null param 32 at 32047 ----------- MNova page 1 Digital Resolution = 0.152587890625 was Digital Resolution 0.152587890625 Digital Resolution = 0.152587890625 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=419996 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38a/38a-H/38a-H.mnova ============================================= !rezip pattern found 38a/38a-H/38a-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 679 Procter::38a/38a-H/38a-H.zip|10/>as>38a_38a-H_38a-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 37e/37e-B/37e-B.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trichloroethyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 XmlCdxReader attaching fragment 14100 CCl3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 7 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 7 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trichloroethyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 XmlCdxReader attaching fragment 14100 CCl3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 7 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 7 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1500 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26498 param 1 at 26502 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/JgTX$w$1Q2Gaw4sOlFtmQQ/11/fid param 2 at 26753 ----------- MNova page 1 Title = JgTX$w$1Q2Gaw4sOlFtmQQ.11.fid was Title JgTX$w$1Q2Gaw4sOlFtmQQ.11.fid Title = JgTX$w$1Q2Gaw4sOlFtmQQ.11.fid param 3 at 27046 B11.ucl CDCl3 {D:\500} tds 25 was Comment RP243 B(OCH2CCl3)3 several days B11.ucl CDCl3 {D:\500} tds 253 several days param 4 at 27277 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27400 Owner = root FROM acqus param 6 at 27489 Site = null param 7 at 27548 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 27661 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27750 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 27851 ----------- MNova page 1 Temperature = 298.1486 was Temperature 298.1486 FROM acqus Temperature = 298.1486 FROM acqus param 11 at 27956 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 28065 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28216 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 28379 ----------- MNova page 1 Number of Scans = 64 was Number of Scans 64 FROM acqus Number of Scans = 64 FROM acqus param 15 at 28480 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 28579 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 28684 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28785 Presaturation Frequency = param 19 at 29118 ----------- MNova page 1 Acquisition Time = 0.7999912000000002 was Acquisition Time 0.7999912000000002 Acquisition Time = 0.7999912000000002 param 20 at 29343 ----------- MNova page 1 Acquisition Date = 2022-09-21T10:11:50 was Acquisition Date 2022-09-21T10:11:50 Acquisition Date = 2022-09-21T10:11:50 param 21 at 29582 ----------- MNova page 1 Modification Date = 2024-11-03T10:29:33 was Modification Date 2024-11-03T10:29:33 FROM acqus Modification Date = 2024-11-03T10:29:33 FROM acqus param 22 at 29743 Class = null param 23 at 29804 Purity = null param 24 at 29869 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 29954 ----------- MNova page 1 Spectrometer Frequency = 160.461579166 was Spectrometer Frequency 160.461579166 Spectrometer Frequency = 160.461579166 param 26 at 30075 ----------- MNova page 1 Spectral Width = 65789.4736842105 was Spectral Width 65789.4736842105 Spectral Width = 65789.4736842105 param 27 at 30186 ----------- MNova page 1 Lowest Frequency = -32894.7376320751 was Lowest Frequency -32894.7376320751 Lowest Frequency = -32894.7376320751 param 28 at 30303 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 30374 ----------- MNova page 1 Acquired Size = 52631 was Acquired Size 52631 Acquired Size = 52631 param 30 at 30507 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30596 Absolute Reference = null param 32 at 30683 ----------- MNova page 1 Digital Resolution = 0.501933850740131 was Digital Resolution 0.501933850740131 Digital Resolution = 0.501933850740131 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=544996 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37e/37e-B/37e-B.mnova ============================================= !rezip pattern found 37e/37e-B/37e-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 686 Procter::37e/37e-B/37e-B.zip|11/>as>37e_37e-B_37e-B.zip..11.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 37e/37e-C/37eC.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trichloroethyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 XmlCdxReader attaching fragment 14100 CCl3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 7 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 7 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trichloroethyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 XmlCdxReader attaching fragment 14100 CCl3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 7 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 7 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 37e/37e-C/37e-C.zip|12/ [IFDRepresentation type=null ref=[IFDReference 692 Procter::37e/37e-C/37e-C.zip|12/>as>37e_37e-C_37e-C.zip..12.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1500 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29529 param 1 at 29533 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/fEsgWwMPR9q4wyVYzJ7Ctw/12/fid param 2 at 29784 ----------- MNova page 1 Title = RP243 with 13C.12.fid was Title RP243 with 13C.12.fid Title = RP243 with 13C.12.fid param 3 at 30061 C13CPD.ucl CDCl3 {D:\500} tds 25 was Comment RP243 B(OCH2CCl3)3 several days C13CPD.ucl CDCl3 {D:\500} tds 25everal days param 4 at 30298 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30421 Owner = root FROM acqus param 6 at 30510 Site = null param 7 at 30569 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 30682 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30771 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30872 ----------- MNova page 1 Temperature = 298.1524 was Temperature 298.1524 FROM acqus Temperature = 298.1524 FROM acqus param 11 at 30977 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31094 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31245 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 31408 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31513 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 31612 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31717 ----------- MNova page 1 Pulse Width = 10.0 was Pulse Width 10 FROM acqus Pulse Width = 10 FROM acqus param 18 at 31814 Presaturation Frequency = param 19 at 32147 ----------- MNova page 1 Acquisition Time = 1.0878839 was Acquisition Time 1.0878839 Acquisition Time = 1.0878839 param 20 at 32354 ----------- MNova page 1 Acquisition Date = 2022-09-21T20:11:35 was Acquisition Date 2022-09-21T20:11:35 Acquisition Date = 2022-09-21T20:11:35 param 21 at 32593 ----------- MNova page 1 Modification Date = 2024-11-03T10:30:08 was Modification Date 2024-11-03T10:30:08 FROM acqus Modification Date = 2024-11-03T10:30:08 FROM acqus param 22 at 32754 Class = null param 23 at 32815 Purity = null param 24 at 32880 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32965 ----------- MNova page 1 Spectrometer Frequency = 125.772879460623 was Spectrometer Frequency 125.772879460623 Spectrometer Frequency = 125.772879460623 param 26 at 33092 ----------- MNova page 1 Spectral Width = 35714.2857142857 was Spectral Width 35714.2857142857 Spectral Width = 35714.2857142857 param 27 at 33203 ----------- MNova page 1 Lowest Frequency = -2750.44452864811 was Lowest Frequency -2750.44452864811 Lowest Frequency = -2750.44452864811 param 28 at 33320 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33391 ----------- MNova page 1 Acquired Size = 38853 was Acquired Size 38853 Acquired Size = 38853 param 30 at 33524 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33613 Absolute Reference = null param 32 at 33700 ----------- MNova page 1 Digital Resolution = 0.272478376116071 was Digital Resolution 0.272478376116071 Digital Resolution = 0.272478376116071 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=440377 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37e/37e-C/37e-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trichloroethyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 XmlCdxReader attaching fragment 14100 CCl3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 7 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 7 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trichloroethyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 XmlCdxReader attaching fragment 14100 CCl3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 7 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 7 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1500 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28067 param 1 at 28071 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/21T3S5OHRF+QbAE8g2gzdA/10/fid param 2 at 28322 ----------- MNova page 1 Title = 21T3S5OHRF+QbAE8g2gzdA.10.fid was Title 21T3S5OHRF+QbAE8g2gzdA.10.fid Title = 21T3S5OHRF+QbAE8g2gzdA.10.fid param 3 at 28615 PROTON.ucl CDCl3 {D:\500} tds 25 was Comment RP243 B(OCH2CCl3)3 several days PROTON.ucl CDCl3 {D:\500} tds 25everal days param 4 at 28852 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28975 Owner = root FROM acqus param 6 at 29064 Site = null param 7 at 29123 ----------- MNova page 1 Instrument = AvNeo500 was Instrument AvNeo500 FROM acqus Instrument = AvNeo500 FROM acqus param 8 at 29236 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29325 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29426 ----------- MNova page 1 Temperature = 298.1457 was Temperature 298.1457 FROM acqus Temperature = 298.1457 FROM acqus param 11 at 29531 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 29644 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29795 ----------- MNova page 1 Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) was Probe Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus Probe = Z800701_0070 (PA BBO 500S2 BB-H-D-05 Z) FROM acqus param 14 at 29958 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30057 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30156 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 30261 ----------- MNova page 1 Pulse Width = 15.0 was Pulse Width 15 FROM acqus Pulse Width = 15 FROM acqus param 18 at 30358 Presaturation Frequency = param 19 at 30691 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4 Acquisition Time = 4 param 20 at 30882 ----------- MNova page 1 Acquisition Date = 2022-09-21T10:07:51 was Acquisition Date 2022-09-21T10:07:51 Acquisition Date = 2022-09-21T10:07:51 param 21 at 31121 ----------- MNova page 1 Modification Date = 2024-11-03T10:28:51 was Modification Date 2024-11-03T10:28:51 FROM acqus Modification Date = 2024-11-03T10:28:51 FROM acqus param 22 at 31282 Class = null param 23 at 31343 Purity = null param 24 at 31408 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31493 ----------- MNova page 1 Spectrometer Frequency = 500.133088302 was Spectrometer Frequency 500.133088302 Spectrometer Frequency = 500.133088302 param 26 at 31614 ----------- MNova page 1 Spectral Width = 9999.99999999999 was Spectral Width 9999.99999999999 Spectral Width = 9999.99999999999 param 27 at 31725 ----------- MNova page 1 Lowest Frequency = -1925.09585434882 was Lowest Frequency -1925.09585434882 Lowest Frequency = -1925.09585434882 param 28 at 31842 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31911 ----------- MNova page 1 Acquired Size = 40000 was Acquired Size 40000 Acquired Size = 40000 param 30 at 32044 ----------- MNova page 1 Spectral Size = 65536 was Spectral Size 65536 Spectral Size = 65536 param 31 at 32131 Absolute Reference = null param 32 at 32218 ----------- MNova page 1 Digital Resolution = 0.152587890625 was Digital Resolution 0.152587890625 Digital Resolution = 0.152587890625 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=420533 avail=0 MestreLabIFDVendorPlugin done 1 pages for 37e/37e-H/37e-H.mnova ============================================= !rezip pattern found 37e/37e-H/37e-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 697 Procter::37e/37e-H/37e-H.zip|10/>as>37e_37e-H_37e-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trichloroethyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 XmlCdxReader attaching fragment 14100 CCl3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 7 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 7 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: tris(2,2,2-trichloroethyl) borate XmlChemDrawReader unassigned text: 3 XmlChemDrawReader unassigned text: 3 XmlCdxReader attaching fragment 14100 CCl3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 7 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 7 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 37e/37e-H/37e-H.jdx ! JCAMPDX Plugin TODO: accept JDX file 38h/38h-B/38h-B.jdx MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26153 param 1 at 26157 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/FJ07QmtpSD+ygfejAd4DkQ/11/fid param 2 at 26408 ----------- MNova page 1 Title = FJ07QmtpSD+ygfejAd4DkQ.11.fid was Title FJ07QmtpSD+ygfejAd4DkQ.11.fid Title = FJ07QmtpSD+ygfejAd4DkQ.11.fid param 3 at 26701 ----------- MNova page 1 Comment = B11zgbs.ucl None {C:\700} tds 30 was Comment B11zgbs.ucl None {C:\700} tds 30 Comment = B11zgbs.ucl None {C:\700} tds 30 param 4 at 26872 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 26995 Owner = nmrsu FROM acqus param 6 at 27086 Site = null param 7 at 27145 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 27258 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27347 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 27446 ----------- MNova page 1 Temperature = 298.0016 was Temperature 298.0016 FROM acqus Temperature = 298.0016 FROM acqus param 11 at 27551 ----------- MNova page 1 Pulse Sequence = zgbs was Pulse Sequence zgbs FROM acqus Pulse Sequence = zgbs FROM acqus param 12 at 27664 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 27815 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 27988 ----------- MNova page 1 Number of Scans = 256 was Number of Scans 256 FROM acqus Number of Scans = 256 FROM acqus param 15 at 28091 ----------- MNova page 1 Receiver Gain = 36.67535 was Receiver Gain 36.67535 FROM acqus Receiver Gain = 36.67535 FROM acqus param 16 at 28200 ----------- MNova page 1 Relaxation Delay = 0.4 was Relaxation Delay 0.4 FROM acqus Relaxation Delay = 0.4 FROM acqus param 17 at 28309 ----------- MNova page 1 Pulse Width = 14.5 was Pulse Width 14.5 FROM acqus Pulse Width = 14.5 FROM acqus param 18 at 28410 Presaturation Frequency = param 19 at 28743 ----------- MNova page 1 Acquisition Time = 0.5999950000000001 was Acquisition Time 0.5999950000000001 Acquisition Time = 0.5999950000000001 param 20 at 28968 ----------- MNova page 1 Acquisition Date = 2025-01-08T23:16:39 was Acquisition Date 2025-01-08T23:16:39 Acquisition Date = 2025-01-08T23:16:39 param 21 at 29207 ----------- MNova page 1 Modification Date = 2025-02-12T08:40:33 was Modification Date 2025-02-12T08:40:33 FROM acqus Modification Date = 2025-02-12T08:40:33 FROM acqus param 22 at 29368 Class = null param 23 at 29429 Purity = null param 24 at 29494 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 29579 ----------- MNova page 1 Spectrometer Frequency = 224.700111909 was Spectrometer Frequency 224.700111909 Spectrometer Frequency = 224.700111909 param 26 at 29700 ----------- MNova page 1 Spectral Width = 90909.0909090909 was Spectral Width 90909.0909090909 Spectral Width = 90909.0909090909 param 27 at 29811 ----------- MNova page 1 Lowest Frequency = -45547.534814719 was Lowest Frequency -45547.534814719 Lowest Frequency = -45547.534814719 param 28 at 29926 ----------- MNova page 1 Nucleus = 11B was Nucleus 11B Nucleus = 11B param 29 at 29997 ----------- MNova page 1 Acquired Size = 54545 was Acquired Size 54545 Acquired Size = 54545 param 30 at 30130 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 30219 Absolute Reference = null param 32 at 30306 ----------- MNova page 1 Digital Resolution = 0.693581321022727 was Digital Resolution 0.693581321022727 Digital Resolution = 0.693581321022727 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=559660 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38h/38h-B/38h-B.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: B(OCH2CF3)3 + 2NH2Py tBuOAc XmlCdxReader attaching fragment 85 CF3 XmlCdxReader attaching fragment 74 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: B(OCH2CF3)3 + 2NH2Py tBuOAc XmlCdxReader attaching fragment 85 CF3 XmlCdxReader attaching fragment 74 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38h/38h-B/38h.cdxml MF=null !rezip pattern found 38h/38h-B/38h-B.zip|11/ [IFDRepresentation type=null ref=[IFDReference 705 Procter::38h/38h-B/38h-B.zip|11/>as>38h_38h-B_38h-B.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: B(OCH2CF3)3 + 2NH2Py tBuOAc XmlCdxReader attaching fragment 85 CF3 XmlCdxReader attaching fragment 74 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: B(OCH2CF3)3 + 2NH2Py tBuOAc XmlCdxReader attaching fragment 85 CF3 XmlCdxReader attaching fragment 74 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38h/38h.cdxml MF=null MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 27250 param 1 at 27254 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/J+RkukZLTGK7KSxTibZnUg/10/fid param 2 at 27505 ----------- MNova page 1 Title = J+RkukZLTGK7KSxTibZnUg.10.fid was Title J+RkukZLTGK7KSxTibZnUg.10.fid Title = J+RkukZLTGK7KSxTibZnUg.10.fid param 3 at 27798 ----------- MNova page 1 Comment = PROTON.ucl None {C:\700} tds 30 was Comment PROTON.ucl None {C:\700} tds 30 Comment = PROTON.ucl None {C:\700} tds 30 param 4 at 27967 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28090 Owner = nmrsu FROM acqus param 6 at 28181 Site = null param 7 at 28240 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 28353 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 28442 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 28541 ----------- MNova page 1 Temperature = 297.9992 was Temperature 297.9992 FROM acqus Temperature = 297.9992 FROM acqus param 11 at 28646 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 28759 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28910 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29083 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 29182 ----------- MNova page 1 Receiver Gain = 2.708333 was Receiver Gain 2.708333 FROM acqus Receiver Gain = 2.708333 FROM acqus param 16 at 29291 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 29396 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 29497 Presaturation Frequency = param 19 at 29830 ----------- MNova page 1 Acquisition Time = 3.999959999999997 was Acquisition Time 3.999959999999997 Acquisition Time = 3.999959999999997 param 20 at 30053 ----------- MNova page 1 Acquisition Date = 2025-01-08T23:10:17 was Acquisition Date 2025-01-08T23:10:17 Acquisition Date = 2025-01-08T23:10:17 param 21 at 30292 ----------- MNova page 1 Modification Date = 2025-02-12T08:38:51 was Modification Date 2025-02-12T08:38:51 FROM acqus Modification Date = 2025-02-12T08:38:51 FROM acqus param 22 at 30453 Class = null param 23 at 30514 Purity = null param 24 at 30579 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30664 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 30785 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 30896 ----------- MNova page 1 Lowest Frequency = -2909.51140381917 was Lowest Frequency -2909.51140381917 Lowest Frequency = -2909.51140381917 param 28 at 31013 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 31082 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 31215 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 31304 Absolute Reference = null param 32 at 31391 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=569775 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38h/38h-H/38h-H.mnova ============================================= !rezip pattern found 38h/38h-H/38h-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 710 Procter::38h/38h-H/38h-H.zip|10/>as>38h_38h-H_38h-H.zip..10.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: B(OCH2CF3)3 + 2NH2Py tBuOAc XmlCdxReader attaching fragment 85 CF3 XmlCdxReader attaching fragment 74 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: B(OCH2CF3)3 + 2NH2Py tBuOAc XmlCdxReader attaching fragment 85 CF3 XmlCdxReader attaching fragment 74 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38h/38h-H/38h.cdxml MF=null ! JCAMPDX Plugin TODO: accept JDX file 38h/38h-H/38h-H.jdx ! JCAMPDX Plugin TODO: accept JDX file 38h/38h-F/38h-F.jdx !rezip pattern found 38h/38h-F/38h-F.zip|12/ [IFDRepresentation type=null ref=[IFDReference 717 Procter::38h/38h-F/38h-F.zip|12/>as>38h_38h-F_38h-F.zip..12.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: B(OCH2CF3)3 + 2NH2Py tBuOAc XmlCdxReader attaching fragment 85 CF3 XmlCdxReader attaching fragment 74 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Accepted unusual valence(s): B(4); N(4) !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; !Jmol Warning: B An atom in this label has an invalid valence. !Jmol Warning: N An atom in this label has an invalid valence. XmlChemDrawReader unassigned text: B(OCH2CF3)3 + 2NH2Py tBuOAc XmlCdxReader attaching fragment 85 CF3 XmlCdxReader attaching fragment 74 CF3 XmlCdxReader attaching fragment 4 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 26 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 26 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! DefaultStructureHelper WARNING: SMILES could not be created for 38h/38h-F/38h.cdxml MF=null MNova version 14.3.3-33362 reading page 1 pos=1388 page header = MestrelabIFDVendor ------------ page 1 parameters found at 26689 param 1 at 26693 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/mIQJYdxwQZ63yz+UjakyVg/12/fid param 2 at 26944 ----------- MNova page 1 Title = mIQJYdxwQZ63yz+UjakyVg.12.fid was Title mIQJYdxwQZ63yz+UjakyVg.12.fid Title = mIQJYdxwQZ63yz+UjakyVg.12.fid param 3 at 27237 ----------- MNova page 1 Comment = F19.ucl None {C:\700} tds 30 was Comment F19.ucl None {C:\700} tds 30 Comment = F19.ucl None {C:\700} tds 30 param 4 at 27400 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 27523 Owner = nmrsu FROM acqus param 6 at 27614 Site = null param 7 at 27673 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 27786 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 27875 ----------- MNova page 1 Solvent = None was Solvent None FROM acqus Solvent = None FROM acqus param 10 at 27974 ----------- MNova page 1 Temperature = 298.0009 was Temperature 298.0009 FROM acqus Temperature = 298.0009 FROM acqus param 11 at 28079 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 28192 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 28343 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 28516 ----------- MNova page 1 Number of Scans = 16 was Number of Scans 16 FROM acqus Number of Scans = 16 FROM acqus param 15 at 28617 ----------- MNova page 1 Receiver Gain = 39.12037 was Receiver Gain 39.12037 FROM acqus Receiver Gain = 39.12037 FROM acqus param 16 at 28726 ----------- MNova page 1 Relaxation Delay = 5.0 was Relaxation Delay 5 FROM acqus Relaxation Delay = 5 FROM acqus param 17 at 28831 ----------- MNova page 1 Pulse Width = 21.5 was Pulse Width 21.5 FROM acqus Pulse Width = 21.5 FROM acqus param 18 at 28932 Presaturation Frequency = param 19 at 29265 ----------- MNova page 1 Acquisition Time = 0.8126464000000008 was Acquisition Time 0.8126464000000008 Acquisition Time = 0.8126464000000008 param 20 at 29490 ----------- MNova page 1 Acquisition Date = 2025-01-08T23:20:17 was Acquisition Date 2025-01-08T23:20:17 Acquisition Date = 2025-01-08T23:20:17 param 21 at 29729 ----------- MNova page 1 Modification Date = 2025-02-12T08:39:46 was Modification Date 2025-02-12T08:39:46 FROM acqus Modification Date = 2025-02-12T08:39:46 FROM acqus param 22 at 29890 Class = null param 23 at 29951 Purity = null param 24 at 30016 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 30101 ----------- MNova page 1 Spectrometer Frequency = 658.949843754856 was Spectrometer Frequency 658.949843754856 Spectrometer Frequency = 658.949843754856 param 26 at 30228 ----------- MNova page 1 Spectral Width = 161290.322580645 was Spectral Width 161290.322580645 Spectral Width = 161290.322580645 param 27 at 30339 ----------- MNova page 1 Lowest Frequency = -118459.004612709 was Lowest Frequency -118459.004612709 Lowest Frequency = -118459.004612709 param 28 at 30456 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 30527 ----------- MNova page 1 Acquired Size = 131072 was Acquired Size 131072 Acquired Size = 131072 param 30 at 30662 ----------- MNova page 1 Spectral Size = 262144 was Spectral Size 262144 Spectral Size = 262144 param 31 at 30751 Absolute Reference = null param 32 at 30838 ----------- MNova page 1 Digital Resolution = 0.615273752520161 was Digital Resolution 0.615273752520161 Digital Resolution = 0.615273752520161 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=1225061 avail=0 MestreLabIFDVendorPlugin done 1 pages for 38h/38h-F/38h-F.mnova ============================================= !rezip pattern found 13/13-H/13-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 721 Procter::13/13-H/13-H.zip|10/>as>13_13-H_13-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29940 param 1 at 29944 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/wOC5NoJOSMSMpagCMX7cmA/10/fid param 2 at 30195 ----------- MNova page 1 Title = RP261 char.10.fid was Title RP261 char.10.fid Title = RP261 char.10.fid param 3 at 30464 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 25 was Comment PROTON.ucl CDCl3 {C:\700} tds 25 Comment = PROTON.ucl CDCl3 {C:\700} tds 25 param 4 at 30635 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30758 Owner = nmrsu FROM acqus param 6 at 30849 Site = null param 7 at 30908 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31021 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31110 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31211 ----------- MNova page 1 Temperature = 298.1511 was Temperature 298.1511 FROM acqus Temperature = 298.1511 FROM acqus param 11 at 31316 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31429 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31580 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31753 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31852 ----------- MNova page 1 Receiver Gain = 23.11658 was Receiver Gain 23.11658 FROM acqus Receiver Gain = 23.11658 FROM acqus param 16 at 31961 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32066 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32167 Presaturation Frequency = param 19 at 32500 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32707 ----------- MNova page 1 Acquisition Date = 2023-05-30T23:43:41 was Acquisition Date 2023-05-30T23:43:41 Acquisition Date = 2023-05-30T23:43:41 param 21 at 32946 ----------- MNova page 1 Modification Date = 2024-11-02T10:04:09 was Modification Date 2024-11-02T10:04:09 FROM acqus Modification Date = 2024-11-02T10:04:09 FROM acqus param 22 at 33107 Class = null param 23 at 33168 Purity = null param 24 at 33233 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33318 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33439 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33550 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33667 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33736 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33869 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33958 Absolute Reference = null param 32 at 34045 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574323 avail=0 MestreLabIFDVendorPlugin done 1 pages for 13/13-H/13-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 13/13-H/13-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30038 param 1 at 30042 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/2C1Ihu7HQkada$0dsBz0PA/13/fid param 2 at 30293 ----------- MNova page 1 Title = RP261 char.13.fid was Title RP261 char.13.fid Title = RP261 char.13.fid param 3 at 30562 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 25 was Comment C13CPD.ucl CDCl3 {C:\700} tds 25 Comment = C13CPD.ucl CDCl3 {C:\700} tds 25 param 4 at 30733 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30856 Owner = nmrsu FROM acqus param 6 at 30947 Site = null param 7 at 31006 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31119 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31208 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31309 ----------- MNova page 1 Temperature = 298.1494 was Temperature 298.1494 FROM acqus Temperature = 298.1494 FROM acqus param 11 at 31414 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31531 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31682 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31855 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31960 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32059 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32164 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32265 Presaturation Frequency = param 19 at 32598 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32805 ----------- MNova page 1 Acquisition Date = 2023-05-31T00:44:34 was Acquisition Date 2023-05-31T00:44:34 Acquisition Date = 2023-05-31T00:44:34 param 21 at 33044 ----------- MNova page 1 Modification Date = 2024-11-02T10:04:54 was Modification Date 2024-11-02T10:04:54 FROM acqus Modification Date = 2024-11-02T10:04:54 FROM acqus param 22 at 33205 Class = null param 23 at 33266 Purity = null param 24 at 33331 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33416 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33543 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33654 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33771 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33842 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33975 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34064 Absolute Reference = null param 32 at 34151 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426874 avail=0 MestreLabIFDVendorPlugin done 1 pages for 13/13-C/13-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 13/13-C/13-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzylpicolinamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 16 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 16 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !rezip pattern found 13/13-C/13-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 731 Procter::13/13-C/13-C.zip|13/>as>13_13-C_13-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)-5-(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 1308 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)-5-(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 1308 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)-5-(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 1308 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)-5-(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 1308 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 5/5-H/5-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30024 param 1 at 30028 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/lKB+HzFpRZ+0Ue5thjUbgw/10/fid param 2 at 30279 ----------- MNova page 1 Title = RP320 char.10.fid was Title RP320 char.10.fid Title = RP320 char.10.fid param 3 at 30548 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 5 was Comment PROTON.ucl CDCl3 {C:\700} tds 5 Comment = PROTON.ucl CDCl3 {C:\700} tds 5 param 4 at 30717 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30840 Owner = nmrsu FROM acqus param 6 at 30931 Site = null param 7 at 30990 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31103 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31192 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31293 ----------- MNova page 1 Temperature = 298.0013 was Temperature 298.0013 FROM acqus Temperature = 298.0013 FROM acqus param 11 at 31398 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31511 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31662 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31835 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31934 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 32043 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 32148 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 32249 Presaturation Frequency = param 19 at 32582 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32789 ----------- MNova page 1 Acquisition Date = 2023-12-05T06:18:01 was Acquisition Date 2023-12-05T06:18:01 Acquisition Date = 2023-12-05T06:18:01 param 21 at 33028 ----------- MNova page 1 Modification Date = 2024-11-02T07:38:22 was Modification Date 2024-11-02T07:38:22 FROM acqus Modification Date = 2024-11-02T07:38:22 FROM acqus param 22 at 33189 Class = null param 23 at 33250 Purity = null param 24 at 33315 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33400 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33521 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33632 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33749 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33818 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33951 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34040 Absolute Reference = null param 32 at 34127 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=574433 avail=0 MestreLabIFDVendorPlugin done 1 pages for 5/5-H/5-H.mnova ============================================= !rezip pattern found 5/5-H/5-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 737 Procter::5/5-H/5-H.zip|10/>as>5_5-H_5-H.zip..10.zip url:null doi:null]] !rezip pattern found 5/5-F/5-F.zip|17/ [IFDRepresentation type=null ref=[IFDReference 739 Procter::5/5-F/5-F.zip|17/>as>5_5-F_5-F.zip..17.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)-5-(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 1308 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)-5-(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 1308 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28138 param 1 at 28142 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/gQuAYHkQTP6IOG3WzVHdkA/17/fid param 2 at 28393 ----------- MNova page 1 Title = RP320 char.17.fid was Title RP320 char.17.fid Title = RP320 char.17.fid param 3 at 28662 ----------- MNova page 1 Comment = F19.ucl CDCl3 {C:\700} tds 5 was Comment F19.ucl CDCl3 {C:\700} tds 5 Comment = F19.ucl CDCl3 {C:\700} tds 5 param 4 at 28825 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 28948 Owner = nmrsu FROM acqus param 6 at 29039 Site = null param 7 at 29098 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 29211 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29300 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29401 ----------- MNova page 1 Temperature = 298.002 was Temperature 298.002 FROM acqus Temperature = 298.002 FROM acqus param 11 at 29504 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 29613 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 29764 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 29937 ----------- MNova page 1 Number of Scans = 4 was Number of Scans 4 FROM acqus Number of Scans = 4 FROM acqus param 15 at 30036 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30135 ----------- MNova page 1 Relaxation Delay = 13.6 was Relaxation Delay 13.6 FROM acqus Relaxation Delay = 13.6 FROM acqus param 17 at 30246 ----------- MNova page 1 Pulse Width = 14.6 was Pulse Width 14.6 FROM acqus Pulse Width = 14.6 FROM acqus param 18 at 30347 Presaturation Frequency = param 19 at 30680 ----------- MNova page 1 Acquisition Time = 1.4999996 was Acquisition Time 1.4999996 Acquisition Time = 1.4999996 param 20 at 30887 ----------- MNova page 1 Acquisition Date = 2023-12-07T00:04:00 was Acquisition Date 2023-12-07T00:04:00 Acquisition Date = 2023-12-07T00:04:00 param 21 at 31126 ----------- MNova page 1 Modification Date = 2024-11-02T07:40:35 was Modification Date 2024-11-02T07:40:35 FROM acqus Modification Date = 2024-11-02T07:40:35 FROM acqus param 22 at 31287 Class = null param 23 at 31348 Purity = null param 24 at 31413 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31498 ----------- MNova page 1 Spectrometer Frequency = 658.941276918577 was Spectrometer Frequency 658.941276918577 Spectrometer Frequency = 658.941276918577 param 26 at 31625 ----------- MNova page 1 Spectral Width = 227272.727272727 was Spectral Width 227272.727272727 Spectral Width = 227272.727272727 param 27 at 31736 ----------- MNova page 1 Lowest Frequency = -159765.464309632 was Lowest Frequency -159765.464309632 Lowest Frequency = -159765.464309632 param 28 at 31853 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 31924 ----------- MNova page 1 Acquired Size = 340909 was Acquired Size 340909 Acquired Size = 340909 param 30 at 32059 ----------- MNova page 1 Spectral Size = 524288 was Spectral Size 524288 Spectral Size = 524288 param 31 at 32148 Absolute Reference = null param 32 at 32235 ----------- MNova page 1 Digital Resolution = 0.433488325639204 was Digital Resolution 0.433488325639204 Digital Resolution = 0.433488325639204 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=3011327 avail=0 MestreLabIFDVendorPlugin done 1 pages for 5/5-F/5-F.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 5/5-F/5-F.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)-5-(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 1308 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(2-(dimethylamino)-5-(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 1308 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 23 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 23 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 5/5-C/5-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 746 Procter::5/5-C/5-C.zip|13/>as>5_5-C_5-C.zip..13.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1424 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29412 param 1 at 29416 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/IbrL9UGtTiyAfvA5zAhZmA/13/fid param 2 at 29667 ----------- MNova page 1 Title = RP320 char.13.fid was Title RP320 char.13.fid Title = RP320 char.13.fid param 3 at 29936 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 5 was Comment C13CPD.ucl CDCl3 {C:\700} tds 5 Comment = C13CPD.ucl CDCl3 {C:\700} tds 5 param 4 at 30105 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30228 Owner = nmrsu FROM acqus param 6 at 30319 Site = null param 7 at 30378 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30491 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30580 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30681 ----------- MNova page 1 Temperature = 297.9994 was Temperature 297.9994 FROM acqus Temperature = 297.9994 FROM acqus param 11 at 30786 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 30903 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31054 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31227 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31332 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 31431 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31536 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 31637 Presaturation Frequency = param 19 at 31970 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32177 ----------- MNova page 1 Acquisition Date = 2023-12-07T02:34:01 was Acquisition Date 2023-12-07T02:34:01 Acquisition Date = 2023-12-07T02:34:01 param 21 at 32416 ----------- MNova page 1 Modification Date = 2024-11-02T07:39:40 was Modification Date 2024-11-02T07:39:40 FROM acqus Modification Date = 2024-11-02T07:39:40 FROM acqus param 22 at 32577 Class = null param 23 at 32638 Purity = null param 24 at 32703 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32788 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 32915 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33026 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33143 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33214 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33347 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33436 Absolute Reference = null param 32 at 33523 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426272 avail=0 MestreLabIFDVendorPlugin done 1 pages for 5/5-C/5-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 5/5-C/5-C.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28958 param 1 at 28962 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/4lgyzj4KSc29qZ1mQlhe$A/10/fid param 2 at 29213 ----------- MNova page 1 Title = RP297 char.10.fid was Title RP297 char.10.fid Title = RP297 char.10.fid param 3 at 29482 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 27 was Comment PROTON.ucl CDCl3 {C:\700} tds 27 Comment = PROTON.ucl CDCl3 {C:\700} tds 27 param 4 at 29653 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29776 Owner = nmrsu FROM acqus param 6 at 29867 Site = null param 7 at 29926 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30039 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30128 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30229 ----------- MNova page 1 Temperature = 298.1469 was Temperature 298.1469 FROM acqus Temperature = 298.1469 FROM acqus param 11 at 30334 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 30447 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30598 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 30771 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30870 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 30979 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31084 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 31185 Presaturation Frequency = param 19 at 31518 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 31725 ----------- MNova page 1 Acquisition Date = 2023-03-07T21:34:07 was Acquisition Date 2023-03-07T21:34:07 Acquisition Date = 2023-03-07T21:34:07 param 21 at 31964 ----------- MNova page 1 Modification Date = 2024-11-02T10:06:35 was Modification Date 2024-11-02T10:06:35 FROM acqus Modification Date = 2024-11-02T10:06:35 FROM acqus param 22 at 32125 Class = null param 23 at 32186 Purity = null param 24 at 32251 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32336 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 32457 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 32568 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 32685 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 32754 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 32887 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 32976 Absolute Reference = null param 32 at 33063 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=572955 avail=0 MestreLabIFDVendorPlugin done 1 pages for 14/14-H/14-H.mnova ============================================= !rezip pattern found 14/14-H/14-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 755 Procter::14/14-H/14-H.zip|10/>as>14_14-H_14-H.zip..10.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 14/14-H/14-H.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-2-(2-chlorophenyl)-2-hydroxyacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-2-(2-chlorophenyl)-2-hydroxyacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-2-(2-chlorophenyl)-2-hydroxyacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-2-(2-chlorophenyl)-2-hydroxyacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms Omitted undefined stereo Omitted undefined stereo ! JCAMPDX Plugin TODO: accept JDX file 14/14-C/14-C.jdx !rezip pattern found 14/14-C/14-C.zip|11/ [IFDRepresentation type=null ref=[IFDReference 763 Procter::14/14-C/14-C.zip|11/>as>14_14-C_14-C.zip..11.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-2-(2-chlorophenyl)-2-hydroxyacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Omitted undefined stereo !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-benzyl-2-(2-chlorophenyl)-2-hydroxyacetamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 19 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 19 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms Omitted undefined stereo Omitted undefined stereo MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30067 param 1 at 30071 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/ycNJy8J2QzWuf1jcGFrumg/11/fid param 2 at 30322 ----------- MNova page 1 Title = RP297 DMSO.11.fid was Title RP297 DMSO.11.fid Title = RP297 DMSO.11.fid param 3 at 30591 ----------- MNova page 1 Comment = C13CPD.ucl DMSO {C:\700} tds 46 was Comment C13CPD.ucl DMSO {C:\700} tds 46 Comment = C13CPD.ucl DMSO {C:\700} tds 46 param 4 at 30760 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30883 Owner = nmrsu FROM acqus param 6 at 30974 Site = null param 7 at 31033 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31146 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31235 ----------- MNova page 1 Solvent = DMSO was Solvent DMSO FROM acqus Solvent = DMSO FROM acqus param 10 at 31334 ----------- MNova page 1 Temperature = 297.9994 was Temperature 297.9994 FROM acqus Temperature = 297.9994 FROM acqus param 11 at 31439 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31556 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31707 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31880 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31985 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32084 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32189 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32290 Presaturation Frequency = param 19 at 32623 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32830 ----------- MNova page 1 Acquisition Date = 2023-11-22T05:26:35 was Acquisition Date 2023-11-22T05:26:35 Acquisition Date = 2023-11-22T05:26:35 param 21 at 33069 ----------- MNova page 1 Modification Date = 2024-11-02T10:07:24 was Modification Date 2024-11-02T10:07:24 FROM acqus Modification Date = 2024-11-02T10:07:24 FROM acqus param 22 at 33230 Class = null param 23 at 33291 Purity = null param 24 at 33356 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33441 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33568 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33679 ----------- MNova page 1 Lowest Frequency = -2529.51059150913 was Lowest Frequency -2529.51059150913 Lowest Frequency = -2529.51059150913 param 28 at 33796 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33867 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34000 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34089 Absolute Reference = null param 32 at 34176 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426796 avail=0 MestreLabIFDVendorPlugin done 1 pages for 14/14-C/14-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 9224 CF3 XmlCdxReader attaching fragment 9163 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 24 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 24 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 9224 CF3 XmlCdxReader attaching fragment 9163 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 24 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 24 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 9224 CF3 XmlCdxReader attaching fragment 9163 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 24 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 24 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 9224 CF3 XmlCdxReader attaching fragment 9163 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 24 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 24 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 22/22-F/22-F.zip|16/ [IFDRepresentation type=null ref=[IFDReference 766 Procter::22/22-F/22-F.zip|16/>as>22_22-F_22-F.zip..16.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 28576 param 1 at 28580 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/Wg9jQ0MKQAW7cJrMKm0A0g/16/fid param 2 at 28831 ----------- MNova page 1 Title = RP343 char_2.16.fid was Title RP343 char_2.16.fid Title = RP343 char_2.16.fid param 3 at 29104 ----------- MNova page 1 Comment = F19.ucl CDCl3 {C:\700} tds 24 was Comment F19.ucl CDCl3 {C:\700} tds 24 Comment = F19.ucl CDCl3 {C:\700} tds 24 param 4 at 29269 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 29392 Owner = nmrsu FROM acqus param 6 at 29483 Site = null param 7 at 29542 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 29655 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 29744 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 29845 ----------- MNova page 1 Temperature = 298.1493 was Temperature 298.1493 FROM acqus Temperature = 298.1493 FROM acqus param 11 at 29950 ----------- MNova page 1 Pulse Sequence = zg was Pulse Sequence zg FROM acqus Pulse Sequence = zg FROM acqus param 12 at 30059 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 30210 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 30383 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 30482 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 30581 ----------- MNova page 1 Relaxation Delay = 11.0 was Relaxation Delay 11 FROM acqus Relaxation Delay = 11 FROM acqus param 17 at 30688 ----------- MNova page 1 Pulse Width = 14.6 was Pulse Width 14.6 FROM acqus Pulse Width = 14.6 FROM acqus param 18 at 30789 Presaturation Frequency = param 19 at 31122 ----------- MNova page 1 Acquisition Time = 4.0 was Acquisition Time 4.0000000 Acquisition Time = 4.0000000 param 20 at 31329 ----------- MNova page 1 Acquisition Date = 2023-07-09T11:21:45 was Acquisition Date 2023-07-09T11:21:45 Acquisition Date = 2023-07-09T11:21:45 param 21 at 31568 ----------- MNova page 1 Modification Date = 2024-11-02T10:54:35 was Modification Date 2024-11-02T10:54:35 FROM acqus Modification Date = 2024-11-02T10:54:35 FROM acqus param 22 at 31729 Class = null param 23 at 31790 Purity = null param 24 at 31855 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 31940 ----------- MNova page 1 Spectrometer Frequency = 658.921507297 was Spectrometer Frequency 658.921507297 Spectrometer Frequency = 658.921507297 param 26 at 32061 ----------- MNova page 1 Spectral Width = 156250.0 was Spectral Width 156250 Spectral Width = 156250 param 27 at 32152 ----------- MNova page 1 Lowest Frequency = -144023.740757055 was Lowest Frequency -144023.740757055 Lowest Frequency = -144023.740757055 param 28 at 32269 ----------- MNova page 1 Nucleus = 19F was Nucleus 19F Nucleus = 19F param 29 at 32340 ----------- MNova page 1 Acquired Size = 625000 was Acquired Size 625000 Acquired Size = 625000 param 30 at 32475 ----------- MNova page 1 Spectral Size = 1048576 was Spectral Size 1048576 Spectral Size = 1048576 param 31 at 32566 Absolute Reference = null param 32 at 32653 ----------- MNova page 1 Digital Resolution = 0.149011611938477 was Digital Resolution 0.149011611938477 Digital Resolution = 0.149011611938477 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=5494088 avail=0 MestreLabIFDVendorPlugin done 1 pages for 22/22-F/22-F.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 22/22-F/22-F.jdx ! JCAMPDX Plugin TODO: accept JDX file 22/22-H/22-H.jdx MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29601 param 1 at 29605 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/gKtT28WwSb238t+9RUj7uA/10/fid param 2 at 29856 ----------- MNova page 1 Title = RP343 char_2.10.fid was Title RP343 char_2.10.fid Title = RP343 char_2.10.fid param 3 at 30129 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 24 was Comment PROTON.ucl CDCl3 {C:\700} tds 24 Comment = PROTON.ucl CDCl3 {C:\700} tds 24 param 4 at 30300 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30423 Owner = nmrsu FROM acqus param 6 at 30514 Site = null param 7 at 30573 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30686 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30775 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30876 ----------- MNova page 1 Temperature = 298.1516 was Temperature 298.1516 FROM acqus Temperature = 298.1516 FROM acqus param 11 at 30981 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 31094 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31245 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31418 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 31517 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 31626 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 31731 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 31832 Presaturation Frequency = param 19 at 32165 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 32372 ----------- MNova page 1 Acquisition Date = 2023-07-09T09:52:14 was Acquisition Date 2023-07-09T09:52:14 Acquisition Date = 2023-07-09T09:52:14 param 21 at 32611 ----------- MNova page 1 Modification Date = 2024-11-02T10:53:16 was Modification Date 2024-11-02T10:53:16 FROM acqus Modification Date = 2024-11-02T10:53:16 FROM acqus param 22 at 32772 Class = null param 23 at 32833 Purity = null param 24 at 32898 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32983 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 33104 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 33215 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 33332 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 33401 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 33534 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33623 Absolute Reference = null param 32 at 33710 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=573646 avail=0 MestreLabIFDVendorPlugin done 1 pages for 22/22-H/22-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 9224 CF3 XmlCdxReader attaching fragment 9163 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 24 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 24 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 9224 CF3 XmlCdxReader attaching fragment 9163 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 24 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 24 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 22/22-H/22-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 776 Procter::22/22-H/22-H.zip|10/>as>22_22-H_22-H.zip..10.zip url:null doi:null]] !rezip pattern found 22/22-C/22-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 779 Procter::22/22-C/22-C.zip|13/>as>22_22-C_22-C.zip..13.zip url:null doi:null]] !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 9224 CF3 XmlCdxReader attaching fragment 9163 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 24 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 24 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 1 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-(3,5-bis(trifluoromethyl)phenyl)-2-phenylacetamide XmlCdxReader attaching fragment 9224 CF3 XmlCdxReader attaching fragment 9163 CF3 !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 24 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 24 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 30198 param 1 at 30202 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/h7aopE5OTGqjFHpxx$dTJw/13/fid param 2 at 30453 ----------- MNova page 1 Title = RP343 char_2.13.fid was Title RP343 char_2.13.fid Title = RP343 char_2.13.fid param 3 at 30726 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 24 was Comment C13CPD.ucl CDCl3 {C:\700} tds 24 Comment = C13CPD.ucl CDCl3 {C:\700} tds 24 param 4 at 30897 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 31020 Owner = nmrsu FROM acqus param 6 at 31111 Site = null param 7 at 31170 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 31283 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 31372 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 31473 ----------- MNova page 1 Temperature = 298.1489 was Temperature 298.1489 FROM acqus Temperature = 298.1489 FROM acqus param 11 at 31578 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31695 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31846 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 32019 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 32124 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 32223 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 32328 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 32429 Presaturation Frequency = param 19 at 32762 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32969 ----------- MNova page 1 Acquisition Date = 2023-07-09T10:53:58 was Acquisition Date 2023-07-09T10:53:58 Acquisition Date = 2023-07-09T10:53:58 param 21 at 33208 ----------- MNova page 1 Modification Date = 2024-11-02T10:53:54 was Modification Date 2024-11-02T10:53:54 FROM acqus Modification Date = 2024-11-02T10:53:54 FROM acqus param 22 at 33369 Class = null param 23 at 33430 Purity = null param 24 at 33495 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 33580 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33707 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33818 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33935 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 34006 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 34139 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 34228 Absolute Reference = null param 32 at 34315 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=427195 avail=0 MestreLabIFDVendorPlugin done 1 pages for 22/22-C/22-C.mnova ============================================= ! JCAMPDX Plugin TODO: accept JDX file 22/22-C/22-C.jdx !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylcyclopropanecarboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 12 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 12 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylcyclopropanecarboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 12 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 12 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms ! JCAMPDX Plugin TODO: accept JDX file 25/25-H/25-H.jdx !rezip pattern found 25/25-H/25-H.zip|10/ [IFDRepresentation type=null ref=[IFDReference 787 Procter::25/25-H/25-H.zip|10/>as>25_25-H_25-H.zip..10.zip url:null doi:null]] MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 32712 param 1 at 32716 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/Ig5CK6ZpQoWBDRlUk5z0jg/10/fid param 2 at 32967 ----------- MNova page 1 Title = RP336 2D.10.fid was Title RP336 2D.10.fid Title = RP336 2D.10.fid param 3 at 33232 ----------- MNova page 1 Comment = PROTON.ucl CDCl3 {C:\700} tds 4 was Comment PROTON.ucl CDCl3 {C:\700} tds 4 Comment = PROTON.ucl CDCl3 {C:\700} tds 4 param 4 at 33401 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 33524 Owner = nmrsu FROM acqus param 6 at 33615 Site = null param 7 at 33674 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 33787 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 33876 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 33977 ----------- MNova page 1 Temperature = 298.0009 was Temperature 298.0009 FROM acqus Temperature = 298.0009 FROM acqus param 11 at 34082 ----------- MNova page 1 Pulse Sequence = zg30 was Pulse Sequence zg30 FROM acqus Pulse Sequence = zg30 FROM acqus param 12 at 34195 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 34346 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 34519 ----------- MNova page 1 Number of Scans = 8 was Number of Scans 8 FROM acqus Number of Scans = 8 FROM acqus param 15 at 34618 ----------- MNova page 1 Receiver Gain = 11.73611 was Receiver Gain 11.73611 FROM acqus Receiver Gain = 11.73611 FROM acqus param 16 at 34727 ----------- MNova page 1 Relaxation Delay = 1.0 was Relaxation Delay 1 FROM acqus Relaxation Delay = 1 FROM acqus param 17 at 34832 ----------- MNova page 1 Pulse Width = 12.3 was Pulse Width 12.3 FROM acqus Pulse Width = 12.3 FROM acqus param 18 at 34933 Presaturation Frequency = param 19 at 35266 ----------- MNova page 1 Acquisition Time = 3.9999599 was Acquisition Time 3.9999599 Acquisition Time = 3.9999599 param 20 at 35473 ----------- MNova page 1 Acquisition Date = 2023-12-05T04:16:59 was Acquisition Date 2023-12-05T04:16:59 Acquisition Date = 2023-12-05T04:16:59 param 21 at 35712 ----------- MNova page 1 Modification Date = 2024-11-02T13:51:50 was Modification Date 2024-11-02T13:51:50 FROM acqus Modification Date = 2024-11-02T13:51:50 FROM acqus param 22 at 35873 Class = null param 23 at 35934 Purity = null param 24 at 35999 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 36084 ----------- MNova page 1 Spectrometer Frequency = 700.354324661 was Spectrometer Frequency 700.354324661 Spectrometer Frequency = 700.354324661 param 26 at 36205 ----------- MNova page 1 Spectral Width = 13888.8888888889 was Spectral Width 13888.8888888889 Spectral Width = 13888.8888888889 param 27 at 36316 ----------- MNova page 1 Lowest Frequency = -2638.28410073218 was Lowest Frequency -2638.28410073218 Lowest Frequency = -2638.28410073218 param 28 at 36433 ----------- MNova page 1 Nucleus = 1H was Nucleus 1H Nucleus = 1H param 29 at 36502 ----------- MNova page 1 Acquired Size = 55555 was Acquired Size 55555 Acquired Size = 55555 param 30 at 36635 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 36724 Absolute Reference = null param 32 at 36811 ----------- MNova page 1 Digital Resolution = 0.105963812934028 was Digital Resolution 0.105963812934028 Digital Resolution = 0.105963812934028 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=579687 avail=0 MestreLabIFDVendorPlugin done 1 pages for 25/25-H/25-H.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylcyclopropanecarboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 12 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 12 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylcyclopropanecarboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 12 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 12 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms MNova version 14.3.3-33362 reading page 1 pos=1428 page header = MestrelabIFDVendor ------------ page 1 parameters found at 29550 param 1 at 29554 Data File Name = /private/var/folders/f6/rjf_tdyn2v98c5c0wvkgn4s80000gq/T/GV4YhQi$SXmeKc7dar0yKQ/13/fid param 2 at 29805 ----------- MNova page 1 Title = RP336 2D.13.fid was Title RP336 2D.13.fid Title = RP336 2D.13.fid param 3 at 30070 ----------- MNova page 1 Comment = C13CPD.ucl CDCl3 {C:\700} tds 4 was Comment C13CPD.ucl CDCl3 {C:\700} tds 4 Comment = C13CPD.ucl CDCl3 {C:\700} tds 4 param 4 at 30239 ----------- MNova page 1 Origin = Bruker was Origin Bruker BioSpin GmbH FROM acqus Origin = Bruker BioSpin GmbH FROM acqus param 5 at 30362 Owner = nmrsu FROM acqus param 6 at 30453 Site = null param 7 at 30512 ----------- MNova page 1 Instrument = AVNEO700 was Instrument AVNEO700 FROM acqus Instrument = AVNEO700 FROM acqus param 8 at 30625 ----------- MNova page 1 Author = username was Author FROM acqus Author = FROM acqus param 9 at 30714 ----------- MNova page 1 Solvent = CDCl3 was Solvent CDCl3 FROM acqus Solvent = CDCl3 FROM acqus param 10 at 30815 ----------- MNova page 1 Temperature = 298.0009 was Temperature 298.0009 FROM acqus Temperature = 298.0009 FROM acqus param 11 at 30920 ----------- MNova page 1 Pulse Sequence = zgpg30 was Pulse Sequence zgpg30 FROM acqus Pulse Sequence = zgpg30 FROM acqus param 12 at 31037 ----------- MNova page 1 Experiment = 1D was Experiment 1D Experiment = 1D param 13 at 31188 ----------- MNova page 1 Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) was Probe Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus Probe = Z154039_0001 (CP BBO 700S3 BB-H&F-D-05 Z ET) FROM acqus param 14 at 31361 ----------- MNova page 1 Number of Scans = 1024 was Number of Scans 1024 FROM acqus Number of Scans = 1024 FROM acqus param 15 at 31466 ----------- MNova page 1 Receiver Gain = 101.0 was Receiver Gain 101 FROM acqus Receiver Gain = 101 FROM acqus param 16 at 31565 ----------- MNova page 1 Relaxation Delay = 2.0 was Relaxation Delay 2 FROM acqus Relaxation Delay = 2 FROM acqus param 17 at 31670 ----------- MNova page 1 Pulse Width = 10.7 was Pulse Width 10.7 FROM acqus Pulse Width = 10.7 FROM acqus param 18 at 31771 Presaturation Frequency = param 19 at 32104 ----------- MNova page 1 Acquisition Time = 0.786414 was Acquisition Time 0.7864140 Acquisition Time = 0.7864140 param 20 at 32311 ----------- MNova page 1 Acquisition Date = 2023-12-06T23:00:30 was Acquisition Date 2023-12-06T23:00:30 Acquisition Date = 2023-12-06T23:00:30 param 21 at 32550 ----------- MNova page 1 Modification Date = 2024-11-02T13:52:29 was Modification Date 2024-11-02T13:52:29 FROM acqus Modification Date = 2024-11-02T13:52:29 FROM acqus param 22 at 32711 Class = null param 23 at 32772 Purity = null param 24 at 32837 ----------- MNova page 1 Spectrum Quality = 0 was Spectrum Quality 0 Spectrum Quality = 0 param 25 at 32922 ----------- MNova page 1 Spectrometer Frequency = 176.124279947708 was Spectrometer Frequency 176.124279947708 Spectrometer Frequency = 176.124279947708 param 26 at 33049 ----------- MNova page 1 Spectral Width = 47169.8113207547 was Spectral Width 47169.8113207547 Spectral Width = 47169.8113207547 param 27 at 33160 ----------- MNova page 1 Lowest Frequency = -2431.63967239581 was Lowest Frequency -2431.63967239581 Lowest Frequency = -2431.63967239581 param 28 at 33277 ----------- MNova page 1 Nucleus = 13C was Nucleus 13C Nucleus = 13C param 29 at 33348 ----------- MNova page 1 Acquired Size = 37095 was Acquired Size 37095 Acquired Size = 37095 param 30 at 33481 ----------- MNova page 1 Spectral Size = 131072 was Spectral Size 131072 Spectral Size = 131072 param 31 at 33570 Absolute Reference = null param 32 at 33657 ----------- MNova page 1 Digital Resolution = 0.35987710053066 was Digital Resolution 0.35987710053066 Digital Resolution = 0.35987710053066 processed 32 parameters ======Page 1 additional blocks: 10 1 pages processed, version=14.3.3-33362 MNovaReader ------- nPages=1 nSpectra=1 nMOL=0 nCDX=0 nPNG=0 closing pos=426420 avail=0 MestreLabIFDVendorPlugin done 1 pages for 25/25-C/25-C.mnova ============================================= !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylcyclopropanecarboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 12 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 12 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !Jmol The Resolver thinks XmlCdx !Jmol filtering with ;NO3D;NOHYDROGEN; XmlChemDrawReader unassigned text: N-cyclohexylcyclopropanecarboxamide !Jmol CDXML: 2D !Jmol This model is 2D. Its 3D structure has not been generated; use LOAD "" FILTER "2D" to optimize 3D. !Jmol #jmolScript: select thismodel;wireframe only !Jmol reading 12 atoms !Jmol ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false !Jmol 1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them. !Jmol Default Van der Waals type for model set to Babel !Jmol 12 atoms created !Jmol ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation !Jmol Time for creating model: 0 ms !rezip pattern found 25/25-C/25-C.zip|13/ [IFDRepresentation type=null ref=[IFDReference 792 Procter::25/25-C/25-C.zip|13/>as>25_25-C_25-C.zip..13.zip url:null doi:null]] ! JCAMPDX Plugin TODO: accept JDX file 25/25-C/25-C.jdx !2a #struc=0 #spec=0 #cmpd=0 !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.cdxml::/**/{IFD.property.structure.id::*}.cdxml} !found IFD.property.structure.id 32 !found IFD.representation.structure.cdxml /32-H/32.cdxml !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.structure.id 32 !found IFD.representation.structure.cdxml /32.cdxml !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.structure.id 32 !found IFD.representation.structure.cdxml /32-C/32.cdxml !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.structure.id 35 !found IFD.representation.structure.cdxml /35-H/35.cdxml !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.structure.id 35 !found IFD.representation.structure.cdxml /35-C/35.cdxml !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.structure.id 35 !found IFD.representation.structure.cdxml /35.cdxml !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.structure.id 34 !found IFD.representation.structure.cdxml /34-C/34.cdxml !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.structure.id 34 !found IFD.representation.structure.cdxml /34.cdxml !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.structure.id 34 !found IFD.representation.structure.cdxml /34-H/34.cdxml !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.structure.id 33 !found IFD.representation.structure.cdxml /33-C/33.cdxml !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.structure.id 33 !found IFD.representation.structure.cdxml /33-H/33.cdxml !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.structure.id 33 !found IFD.representation.structure.cdxml /33.cdxml !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.structure.id 20 !found IFD.representation.structure.cdxml /20.cdxml !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.structure.id 20 !found IFD.representation.structure.cdxml /20-C/20.cdxml !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.structure.id 20 !found IFD.representation.structure.cdxml /20-H/20.cdxml !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.structure.id 18 !found IFD.representation.structure.cdxml /18-C/18.cdxml !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.structure.id 18 !found IFD.representation.structure.cdxml /18.cdxml !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.structure.id 18 !found IFD.representation.structure.cdxml /18-H/18.cdxml !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.structure.id 18 !found IFD.representation.structure.cdxml /18-F/18.cdxml !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.structure.id 27 !found IFD.representation.structure.cdxml /27-C/27.cdxml !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.structure.id 27 !found IFD.representation.structure.cdxml /27.cdxml !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.structure.id 27 !found IFD.representation.structure.cdxml /27-H/27.cdxml !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.structure.id 9 !found IFD.representation.structure.cdxml /9-C/9.cdxml !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.structure.id 9 !found IFD.representation.structure.cdxml /9-H/9.cdxml !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.structure.id 9 !found IFD.representation.structure.cdxml /9.cdxml !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.structure.id 11 !found IFD.representation.structure.cdxml /11-C/11.cdxml !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.structure.id 11 !found IFD.representation.structure.cdxml /11.cdxml !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.structure.id 11 !found IFD.representation.structure.cdxml /11-H/11.cdxml !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.structure.id 7 !found IFD.representation.structure.cdxml /7.cdxml !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.structure.id 7 !found IFD.representation.structure.cdxml /7-C/7.cdxml !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.structure.id 7 !found IFD.representation.structure.cdxml /7-H/7.cdxml !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.structure.id 29 !found IFD.representation.structure.cdxml /29-C/29.cdxml !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.structure.id 29 !found IFD.representation.structure.cdxml /29-H/29.cdxml !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.structure.id 29 !found IFD.representation.structure.cdxml /29.cdxml !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.structure.id 16 !found IFD.representation.structure.cdxml /16-C/16.cdxml !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.structure.id 16 !found IFD.representation.structure.cdxml /16-H/16.cdxml !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.structure.id 16 !found IFD.representation.structure.cdxml /16.cdxml !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.structure.id 38j !found IFD.representation.structure.cdxml /38j-F/38j.cdxml !found IFD.property.fairspec.compound.id 38j !found IFD.property.structure.id 38j !found IFD.representation.structure.cdxml /38j-H/38j.cdxml !found IFD.property.fairspec.compound.id 38j !found IFD.property.structure.id 38j !found IFD.representation.structure.cdxml /38j.cdxml !found IFD.property.fairspec.compound.id 38j !found IFD.property.structure.id 38j !found IFD.representation.structure.cdxml /38j-B/38j.cdxml !found IFD.property.fairspec.compound.id 38j !found IFD.property.structure.id 38d !found IFD.representation.structure.cdxml /38d-H/38d.cdxml !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.structure.id 38d !found IFD.representation.structure.cdxml /38d.cdxml !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.structure.id 38d !found IFD.representation.structure.cdxml /38d-B/38d.cdxml !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.structure.id 38d !found IFD.representation.structure.cdxml /38d-C/38d.cdxml !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.structure.id 37g !found IFD.representation.structure.cdxml /37g-H/37g.cdxml !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.structure.id 37g !found IFD.representation.structure.cdxml /37g.cdxml !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.structure.id 37g !found IFD.representation.structure.cdxml /37g-B/37g.cdxml !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.structure.id 38c !found IFD.representation.structure.cdxml /38c.cdxml !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.structure.id 38c !found IFD.representation.structure.cdxml /38c-H/38c.cdxml !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.structure.id 38c !found IFD.representation.structure.cdxml /38c-B/38c.cdxml !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.structure.id 6 !found IFD.representation.structure.cdxml /6.cdxml !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.structure.id 6 !found IFD.representation.structure.cdxml /6-H/6.cdxml !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.structure.id 6 !found IFD.representation.structure.cdxml /6-C/6.cdxml !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.structure.id 28 !found IFD.representation.structure.cdxml /28-H/28.cdxml !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.structure.id 28 !found IFD.representation.structure.cdxml /28-C/28.cdxml !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.structure.id 28 !found IFD.representation.structure.cdxml /28.cdxml !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.structure.id 17 !found IFD.representation.structure.cdxml /17-H/17.cdxml !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.structure.id 17 !found IFD.representation.structure.cdxml /17.cdxml !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.structure.id 17 !found IFD.representation.structure.cdxml /17-C/17.cdxml !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.structure.id 10 !found IFD.representation.structure.cdxml /10-H/10.cdxml !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.structure.id 10 !found IFD.representation.structure.cdxml /10.cdxml !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.structure.id 10 !found IFD.representation.structure.cdxml /10-C/10.cdxml !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.structure.id 19 !found IFD.representation.structure.cdxml /19.cdxml !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.structure.id 19 !found IFD.representation.structure.cdxml /19-H/19.cdxml !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.structure.id 18 !found IFD.representation.structure.cdxml /19-C/18.cdxml !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.structure.id 26 !found IFD.representation.structure.cdxml /26.cdxml !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.structure.id 26 !found IFD.representation.structure.cdxml /26-H/26.cdxml !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.structure.id 26 !found IFD.representation.structure.cdxml /26-C/26.cdxml !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.structure.id 8 !found IFD.representation.structure.cdxml /8-H/8.cdxml !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.structure.id 8 !found IFD.representation.structure.cdxml /8.cdxml !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.structure.id 8 !found IFD.representation.structure.cdxml /8-C/8.cdxml !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.structure.id 21 !found IFD.representation.structure.cdxml /21-H/21.cdxml !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.structure.id 21 !found IFD.representation.structure.cdxml /21.cdxml !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.structure.id 21 !found IFD.representation.structure.cdxml /21-C/21.cdxml !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.structure.id 38b !found IFD.representation.structure.cdxml /38b-C/38b.cdxml !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.structure.id 38b !found IFD.representation.structure.cdxml /38b-B/38b.cdxml !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.structure.id 38b !found IFD.representation.structure.cdxml /38b.cdxml !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.structure.id 38b !found IFD.representation.structure.cdxml /38b-H/38b.cdxml !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.structure.id 37f !found IFD.representation.structure.cdxml /37f-B/37f.cdxml !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.structure.id 37f !found IFD.representation.structure.cdxml /37f-C/37f.cdxml !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.structure.id 37f !found IFD.representation.structure.cdxml /37f.cdxml !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.structure.id 37f !found IFD.representation.structure.cdxml /37f-F/37f.cdxml !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.structure.id 37a !found IFD.representation.structure.cdxml /37a-C/37a.cdxml !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 37a !found IFD.representation.structure.cdxml /37a-B/37a.cdxml !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 37a !found IFD.representation.structure.cdxml /37a.cdxml !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 37a !found IFD.representation.structure.cdxml /37a-H/37a.cdxml !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 37a !found IFD.representation.structure.cdxml /37a-F/37a.cdxml !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 38e !found IFD.representation.structure.cdxml /38e.cdxml !found IFD.property.fairspec.compound.id 38e !found IFD.property.structure.id 38e !found IFD.representation.structure.cdxml /38e-B/38e.cdxml !found IFD.property.fairspec.compound.id 38e !found IFD.property.structure.id 38e !found IFD.representation.structure.cdxml /38e-H/38e.cdxml !found IFD.property.fairspec.compound.id 38e !found IFD.property.structure.id 36 !found IFD.representation.structure.cdxml /36-H/36.cdxml !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.structure.id 36 !found IFD.representation.structure.cdxml /36.cdxml !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.structure.id 36 !found IFD.representation.structure.cdxml /36-C/36.cdxml !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.structure.id 31 !found IFD.representation.structure.cdxml /31-H/31.cdxml !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.structure.id 31 !found IFD.representation.structure.cdxml /31-C/31.cdxml !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.structure.id 31 !found IFD.representation.structure.cdxml /31.cdxml !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.structure.id 30 !found IFD.representation.structure.cdxml /30-C/30.cdxml !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.structure.id 30 !found IFD.representation.structure.cdxml /30.cdxml !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.structure.id 30 !found IFD.representation.structure.cdxml /30-H/30.cdxml !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.structure.id 38i !found IFD.representation.structure.cdxml /38i-F/38i.cdxml !found IFD.property.fairspec.compound.id 38i !found IFD.property.structure.id 38i !found IFD.representation.structure.cdxml /38i-H/38i.cdxml !found IFD.property.fairspec.compound.id 38i !found IFD.property.structure.id 38i !found IFD.representation.structure.cdxml /38i.cdxml !found IFD.property.fairspec.compound.id 38i !found IFD.property.structure.id 38i !found IFD.representation.structure.cdxml /38i-B/38i.cdxml !found IFD.property.fairspec.compound.id 38i !found IFD.property.structure.id 37d !found IFD.representation.structure.cdxml /37d-H/37d.cdxml !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 37d !found IFD.representation.structure.cdxml /37d-F/37d.cdxml !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 37d !found IFD.representation.structure.cdxml /37d.cdxml !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 37d !found IFD.representation.structure.cdxml /37d-B/37d.cdxml !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 37d !found IFD.representation.structure.cdxml /37d-C/37d.cdxml !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 38g !found IFD.representation.structure.cdxml /38g.cdxml !found IFD.property.fairspec.compound.id 38g !found IFD.property.structure.id 38g !found IFD.representation.structure.cdxml /38g-F/38g.cdxml !found IFD.property.fairspec.compound.id 38g !found IFD.property.structure.id 38g !found IFD.representation.structure.cdxml /38g-H/38g.cdxml !found IFD.property.fairspec.compound.id 38g !found IFD.property.structure.id 38g !found IFD.representation.structure.cdxml /38g-B/38g.cdxml !found IFD.property.fairspec.compound.id 38g !found IFD.property.structure.id 37c !found IFD.representation.structure.cdxml /37c-H/37c.cdxml !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.structure.id 37c !found IFD.representation.structure.cdxml /37c-C/37c.cdxml !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.structure.id 37c !found IFD.representation.structure.cdxml /37c.cdxml !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.structure.id 37c !found IFD.representation.structure.cdxml /37c-B/37c.cdxml !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.structure.id 24 !found IFD.representation.structure.cdxml /24.cdxml !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.structure.id 24 !found IFD.representation.structure.cdxml /24-C/24.cdxml !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.structure.id 24 !found IFD.representation.structure.cdxml /24-H/24.cdxml !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.structure.id 23 !found IFD.representation.structure.cdxml /23-C/23.cdxml !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.structure.id 23 !found IFD.representation.structure.cdxml /23.cdxml !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.structure.id 23 !found IFD.representation.structure.cdxml /23-H/23.cdxml !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.structure.id 4 !found IFD.representation.structure.cdxml /4.cdxml !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.structure.id 4 !found IFD.representation.structure.cdxml /4-C/4.cdxml !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.structure.id 4 !found IFD.representation.structure.cdxml /4-F/4.cdxml !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.structure.id 4 !found IFD.representation.structure.cdxml /4-H/4.cdxml !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.structure.id 15 !found IFD.representation.structure.cdxml /15-C/15.cdxml !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.structure.id 15 !found IFD.representation.structure.cdxml /15-H/15.cdxml !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.structure.id 15 !found IFD.representation.structure.cdxml /15.cdxml !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.structure.id 3 !found IFD.representation.structure.cdxml /3-C/3.cdxml !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.structure.id 3 !found IFD.representation.structure.cdxml /3.cdxml !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.structure.id 3 !found IFD.representation.structure.cdxml /3-H/3.cdxml !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.structure.id 12 !found IFD.representation.structure.cdxml /12-C/12.cdxml !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.structure.id 12 !found IFD.representation.structure.cdxml /12.cdxml !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.structure.id 12 !found IFD.representation.structure.cdxml /12-H/12.cdxml !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.structure.id 37b !found IFD.representation.structure.cdxml /37b-C/37b.cdxml !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 37b !found IFD.representation.structure.cdxml /37b-B/37b.cdxml !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 37b !found IFD.representation.structure.cdxml /37b.cdxml !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 37b !found IFD.representation.structure.cdxml /37b-H/37b.cdxml !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 37b !found IFD.representation.structure.cdxml /37b-F/37b.cdxml !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 38f !found IFD.representation.structure.cdxml /38f-B/38f.cdxml !found IFD.property.fairspec.compound.id 38f !found IFD.property.structure.id 38f !found IFD.representation.structure.cdxml /38f.cdxml !found IFD.property.fairspec.compound.id 38f !found IFD.property.structure.id 38f !found IFD.representation.structure.cdxml /38f-H/38f.cdxml !found IFD.property.fairspec.compound.id 38f !found IFD.property.structure.id 38a !found IFD.representation.structure.cdxml /38a.cdxml !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.structure.id 38a !found IFD.representation.structure.cdxml /38a-C/38a.cdxml !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.structure.id 38a !found IFD.representation.structure.cdxml /38a-B/38a.cdxml !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.structure.id 38a !found IFD.representation.structure.cdxml /38a-H/38a.cdxml !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.structure.id 37e !found IFD.representation.structure.cdxml /37e-B/37e.cdxml !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.structure.id 37e !found IFD.representation.structure.cdxml /37e-C/37e.cdxml !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.structure.id 37e !found IFD.representation.structure.cdxml /37e.cdxml !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.structure.id 37e !found IFD.representation.structure.cdxml /37e-H/37e.cdxml !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.structure.id 38h !found IFD.representation.structure.cdxml /38h-B/38h.cdxml !found IFD.property.fairspec.compound.id 38h !found IFD.property.structure.id 38h !found IFD.representation.structure.cdxml /38h.cdxml !found IFD.property.fairspec.compound.id 38h !found IFD.property.structure.id 38h !found IFD.representation.structure.cdxml /38h-H/38h.cdxml !found IFD.property.fairspec.compound.id 38h !found IFD.property.structure.id 38h !found IFD.representation.structure.cdxml /38h-F/38h.cdxml !found IFD.property.fairspec.compound.id 38h !found IFD.property.structure.id 13 !found IFD.representation.structure.cdxml /13-H/13.cdxml !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.structure.id 13 !found IFD.representation.structure.cdxml /13.cdxml !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.structure.id 13 !found IFD.representation.structure.cdxml /13-C/13.cdxml !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.structure.id 5 !found IFD.representation.structure.cdxml /5.cdxml !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.structure.id 5 !found IFD.representation.structure.cdxml /5-H/5.cdxml !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.structure.id 5 !found IFD.representation.structure.cdxml /5-F/5.cdxml !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.structure.id 5 !found IFD.representation.structure.cdxml /5-C/5.cdxml !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.structure.id 14 !found IFD.representation.structure.cdxml /14-H/14.cdxml !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.structure.id 14 !found IFD.representation.structure.cdxml /14.cdxml !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.structure.id 14 !found IFD.representation.structure.cdxml /14-C/14.cdxml !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.structure.id 22 !found IFD.representation.structure.cdxml /22.cdxml !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.structure.id 22 !found IFD.representation.structure.cdxml /22-F/22.cdxml !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.structure.id 22 !found IFD.representation.structure.cdxml /22-H/22.cdxml !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.structure.id 22 !found IFD.representation.structure.cdxml /22-C/22.cdxml !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.structure.id 25 !found IFD.representation.structure.cdxml /25-H/25.cdxml !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !found IFD.property.structure.id 25 !found IFD.representation.structure.cdxml /25.cdxml !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !found IFD.property.structure.id 25 !found IFD.representation.structure.cdxml /25-C/25.cdxml !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.mol::/**/{IFD.property.structure.id::*}.mol} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.png::/**/{IFD.property.structure.id::*}.png} !found IFD.property.structure.id 32 !found IFD.representation.structure.png /32-H/32.png !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.structure.id 32 !found IFD.representation.structure.png /32.png !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.structure.id 32 !found IFD.representation.structure.png /32-C/32.png !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.structure.id 35 !found IFD.representation.structure.png /35-H/35.png !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.structure.id 35 !found IFD.representation.structure.png /35.png !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.structure.id 35 !found IFD.representation.structure.png /35-C/35.png !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.structure.id 34 !found IFD.representation.structure.png /34-C/34.png !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.structure.id 34 !found IFD.representation.structure.png /34.png !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.structure.id 34 !found IFD.representation.structure.png /34-H/34.png !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.structure.id 33 !found IFD.representation.structure.png /33-C/33.png !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.structure.id 33 !found IFD.representation.structure.png /33-H/33.png !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.structure.id 33 !found IFD.representation.structure.png /33.png !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.structure.id 20 !found IFD.representation.structure.png /20-C/20.png !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.structure.id 20 !found IFD.representation.structure.png /20.png !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.structure.id 20 !found IFD.representation.structure.png /20-H/20.png !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.structure.id 18 !found IFD.representation.structure.png /18-C/18.png !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.structure.id 18 !found IFD.representation.structure.png /18-H/18.png !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.structure.id 18 !found IFD.representation.structure.png /18.png !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.structure.id 18 !found IFD.representation.structure.png /18-F/18.png !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.structure.id 27 !found IFD.representation.structure.png /27-C/27.png !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.structure.id 27 !found IFD.representation.structure.png /27-H/27.png !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.structure.id 27 !found IFD.representation.structure.png /27.png !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.structure.id 9 !found IFD.representation.structure.png /9-C/9.png !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.structure.id 9 !found IFD.representation.structure.png /9.png !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.structure.id 9 !found IFD.representation.structure.png /9-H/9.png !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.structure.id 11 !found IFD.representation.structure.png /11-C/11.png !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.structure.id 11 !found IFD.representation.structure.png /11.png !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.structure.id 11 !found IFD.representation.structure.png /11-H/11.png !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.structure.id 7 !found IFD.representation.structure.png /7-C/7.png !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.structure.id 7 !found IFD.representation.structure.png /7-H/7.png !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.structure.id 7 !found IFD.representation.structure.png /7.png !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.structure.id 29 !found IFD.representation.structure.png /29-C/29.png !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.structure.id 29 !found IFD.representation.structure.png /29.png !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.structure.id 29 !found IFD.representation.structure.png /29-H/29.png !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.structure.id 16 !found IFD.representation.structure.png /16-C/16.png !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.structure.id 16 !found IFD.representation.structure.png /16.png !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.structure.id 16 !found IFD.representation.structure.png /16-H/16.png !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.structure.id 38j !found IFD.representation.structure.png /38j-F/38j.png !found IFD.property.fairspec.compound.id 38j !found IFD.property.structure.id 38j !found IFD.representation.structure.png /38j-H/38j.png !found IFD.property.fairspec.compound.id 38j !found IFD.property.structure.id 38j !found IFD.representation.structure.png /38j.png !found IFD.property.fairspec.compound.id 38j !found IFD.property.structure.id 38j !found IFD.representation.structure.png /38j-B/38j.png !found IFD.property.fairspec.compound.id 38j !found IFD.property.structure.id 38d !found IFD.representation.structure.png /38d-H/38d.png !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.structure.id 38d !found IFD.representation.structure.png /38d-B/38d.png !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.structure.id 38d !found IFD.representation.structure.png /38d-C/38d.png !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.structure.id 38d !found IFD.representation.structure.png /38d.png !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.structure.id 37g !found IFD.representation.structure.png /37g-H/37g.png !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.structure.id 37g !found IFD.representation.structure.png /37g.png !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.structure.id 37g !found IFD.representation.structure.png /37g-B/37g.png !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.structure.id 38c !found IFD.representation.structure.png /38c-H/38c.png !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.structure.id 38c !found IFD.representation.structure.png /38c-B/38c.png !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.structure.id 38c !found IFD.representation.structure.png /38c.png !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.structure.id 6 !found IFD.representation.structure.png /6-H/6.png !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.structure.id 6 !found IFD.representation.structure.png /6.png !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.structure.id 6 !found IFD.representation.structure.png /6-C/6.png !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.structure.id 28 !found IFD.representation.structure.png /28.png !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.structure.id 28 !found IFD.representation.structure.png /28-H/28.png !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.structure.id 28 !found IFD.representation.structure.png /28-C/28.png !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.structure.id 17 !found IFD.representation.structure.png /17.png !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.structure.id 17 !found IFD.representation.structure.png /17-H/17.png !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.structure.id 17 !found IFD.representation.structure.png /17-C/17.png !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.structure.id 10 !found IFD.representation.structure.png /10-H/10.png !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.structure.id 10 !found IFD.representation.structure.png /10.png !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.structure.id 10 !found IFD.representation.structure.png /10-C/10.png !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.structure.id 19 !found IFD.representation.structure.png /19-H/19.png !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.structure.id 19 !found IFD.representation.structure.png /19.png !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.structure.id 18 !found IFD.representation.structure.png /19-C/18.png !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.structure.id 26 !found IFD.representation.structure.png /26-H/26.png !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.structure.id 26 !found IFD.representation.structure.png /26.png !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.structure.id 26 !found IFD.representation.structure.png /26-C/26.png !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.structure.id 8 !found IFD.representation.structure.png /8.png !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.structure.id 8 !found IFD.representation.structure.png /8-H/8.png !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.structure.id 8 !found IFD.representation.structure.png /8-C/8.png !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.structure.id 21 !found IFD.representation.structure.png /21-H/21.png !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.structure.id 21 !found IFD.representation.structure.png /21.png !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.structure.id 21 !found IFD.representation.structure.png /21-C/21.png !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.structure.id 38b !found IFD.representation.structure.png /38b-C/38b.png !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.structure.id 38b !found IFD.representation.structure.png /38b-B/38b.png !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.structure.id 38b !found IFD.representation.structure.png /38b-H/38b.png !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.structure.id 38b !found IFD.representation.structure.png /38b.png !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.structure.id 37f !found IFD.representation.structure.png /37f.png !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.structure.id 37f !found IFD.representation.structure.png /37f-B/37f.png !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.structure.id 37f-C !found IFD.representation.structure.png /37f-C/37f-C.png !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.structure.id 37f !found IFD.representation.structure.png /37f-F/37f.png !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.structure.id 37a !found IFD.representation.structure.png /37a.png !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 37a-C !found IFD.representation.structure.png /37a-C/37a-C.png !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 37a !found IFD.representation.structure.png /37a-B/37a.png !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 37a !found IFD.representation.structure.png /37a-H/37a.png !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 37a !found IFD.representation.structure.png /37a-F/37a.png !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.structure.id 38e !found IFD.representation.structure.png /38e-B/38e.png !found IFD.property.fairspec.compound.id 38e !found IFD.property.structure.id 38e !found IFD.representation.structure.png /38e-H/38e.png !found IFD.property.fairspec.compound.id 38e !found IFD.property.structure.id 38e !found IFD.representation.structure.png /38e.png !found IFD.property.fairspec.compound.id 38e !found IFD.property.structure.id 36 !found IFD.representation.structure.png /36-H/36.png !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.structure.id 36 !found IFD.representation.structure.png /36.png !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.structure.id 36 !found IFD.representation.structure.png /36-C/36.png !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.structure.id 31 !found IFD.representation.structure.png /31-H/31.png !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.structure.id 31 !found IFD.representation.structure.png /31-C/31.png !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.structure.id 31 !found IFD.representation.structure.png /31.png !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.structure.id 30 !found IFD.representation.structure.png /30-C/30.png !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.structure.id 30 !found IFD.representation.structure.png /30.png !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.structure.id 30 !found IFD.representation.structure.png /30-H/30.png !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.structure.id 38i !found IFD.representation.structure.png /38i.png !found IFD.property.fairspec.compound.id 38i !found IFD.property.structure.id 38i !found IFD.representation.structure.png /38i-F/38i.png !found IFD.property.fairspec.compound.id 38i !found IFD.property.structure.id 38i !found IFD.representation.structure.png /38i-H/38i.png !found IFD.property.fairspec.compound.id 38i !found IFD.property.structure.id 38i !found IFD.representation.structure.png /38i-B/38i.png !found IFD.property.fairspec.compound.id 38i !found IFD.property.structure.id 37d !found IFD.representation.structure.png /37d.png !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 37d !found IFD.representation.structure.png /37d-H/37d.png !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 37d !found IFD.representation.structure.png /37d-F/37d.png !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 37d !found IFD.representation.structure.png /37d-B/37d.png !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 37d !found IFD.representation.structure.png /37d-C/37d.png !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.structure.id 38g !found IFD.representation.structure.png /38g-F/38g.png !found IFD.property.fairspec.compound.id 38g !found IFD.property.structure.id 38g !found IFD.representation.structure.png /38g-H/38g.png !found IFD.property.fairspec.compound.id 38g !found IFD.property.structure.id 38g !found IFD.representation.structure.png /38g-B/38g.png !found IFD.property.fairspec.compound.id 38g !found IFD.property.structure.id 38g !found IFD.representation.structure.png /38g.png !found IFD.property.fairspec.compound.id 38g !found IFD.property.structure.id 37c !found IFD.representation.structure.png /37c.png !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.structure.id 37c !found IFD.representation.structure.png /37c-H/37c.png !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.structure.id 37c !found IFD.representation.structure.png /37c-C/37c.png !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.structure.id 37c !found IFD.representation.structure.png /37c-B/37c.png !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.structure.id 24 !found IFD.representation.structure.png /24-C/24.png !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.structure.id 24 !found IFD.representation.structure.png /24.png !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.structure.id 24 !found IFD.representation.structure.png /24-H/24.png !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.structure.id 23 !found IFD.representation.structure.png /23-C/23.png !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.structure.id 23 !found IFD.representation.structure.png /23-H/23.png !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.structure.id 23 !found IFD.representation.structure.png /23.png !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.structure.id 4 !found IFD.representation.structure.png /4-C/4.png !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.structure.id 4 !found IFD.representation.structure.png /4.png !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.structure.id 4 !found IFD.representation.structure.png /4-F/4.png !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.structure.id 4 !found IFD.representation.structure.png /4-H/4.png !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.structure.id 15 !found IFD.representation.structure.png /15.png !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.structure.id 15 !found IFD.representation.structure.png /15-C/15.png !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.structure.id 15 !found IFD.representation.structure.png /15-H/15.png !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.structure.id 3 !found IFD.representation.structure.png /3-C/3.png !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.structure.id 3 !found IFD.representation.structure.png /3-H/3.png !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.structure.id 3 !found IFD.representation.structure.png /3.png !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.structure.id 12 !found IFD.representation.structure.png /12-C/12.png !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.structure.id 12 !found IFD.representation.structure.png /12.png !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.structure.id 12 !found IFD.representation.structure.png /12-H/12.png !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.structure.id 37b !found IFD.representation.structure.png /37b.png !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 37b !found IFD.representation.structure.png /37b-C/37b.png !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 37b !found IFD.representation.structure.png /37b-B/37b.png !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 37b !found IFD.representation.structure.png /37b-H/37b.png !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 37b !found IFD.representation.structure.png /37b-F/37b.png !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.structure.id 38f !found IFD.representation.structure.png /38f-B/38f.png !found IFD.property.fairspec.compound.id 38f !found IFD.property.structure.id 38f !found IFD.representation.structure.png /38f-H/38f.png !found IFD.property.fairspec.compound.id 38f !found IFD.property.structure.id 38f !found IFD.representation.structure.png /38f.png !found IFD.property.fairspec.compound.id 38f !found IFD.property.structure.id 38a !found IFD.representation.structure.png /38a-C/38a.png !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.structure.id 38a !found IFD.representation.structure.png /38a-B/38a.png !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.structure.id 38a !found IFD.representation.structure.png /38a-H/38a.png !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.structure.id 38a !found IFD.representation.structure.png /38a.png !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.structure.id 37e !found IFD.representation.structure.png /37e-B/37e.png !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.structure.id 37e !found IFD.representation.structure.png /37e.png !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.structure.id 37e !found IFD.representation.structure.png /37e-C/37e.png !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.structure.id 37e !found IFD.representation.structure.png /37e-H/37e.png !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.structure.id 38h !found IFD.representation.structure.png /38h-B/38h.png !found IFD.property.fairspec.compound.id 38h !found IFD.property.structure.id 38h !found IFD.representation.structure.png /38h.png !found IFD.property.fairspec.compound.id 38h !found IFD.property.structure.id 38h !found IFD.representation.structure.png /38h-H/38h.png !found IFD.property.fairspec.compound.id 38h !found IFD.property.structure.id 38h !found IFD.representation.structure.png /38h-F/38h.png !found IFD.property.fairspec.compound.id 38h !found IFD.property.structure.id 13 !found IFD.representation.structure.png /13.png !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.structure.id 13 !found IFD.representation.structure.png /13-H/13.png !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.structure.id 13 !found IFD.representation.structure.png /13-C/13.png !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.structure.id 5 !found IFD.representation.structure.png /5-H/5.png !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.structure.id 5 !found IFD.representation.structure.png /5-F/5.png !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.structure.id 5 !found IFD.representation.structure.png /5-C/5.png !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.structure.id 5 !found IFD.representation.structure.png /5.png !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.structure.id 14 !found IFD.representation.structure.png /14-H/14.png !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.structure.id 14 !found IFD.representation.structure.png /14.png !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.structure.id 14 !found IFD.representation.structure.png /14-C/14.png !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.structure.id 22 !found IFD.representation.structure.png /22-F/22.png !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.structure.id 22 !found IFD.representation.structure.png /22-H/22.png !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.structure.id 22 !found IFD.representation.structure.png /22.png !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.structure.id 22 !found IFD.representation.structure.png /22-C/22.png !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.structure.id 25 !found IFD.representation.structure.png /25-H/25.png !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !found IFD.property.structure.id 25 !found IFD.representation.structure.png /25-C/25.png !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !found IFD.property.structure.id 25 !found IFD.representation.structure.png /25.png !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.cif::/**/{IFD.property.structure.id::*.cif}} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.structure.cml::/{IFD.property.structure.id::-comp/*}/*.cml} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.comp.input::/{IFD.property.dataobject.id::-comp/*/*/*}.gjf} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.comp.output::/{IFD.property.dataobject.id::-comp/*/*/*}.fchk} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.comp.output::/{IFD.property.dataobject.id::-comp/*/*/*}.log} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.ir.document::/{IFD.property.dataobject.id::*-IR}/*.pdf} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ *-*/{compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.mnova}} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ *-*/{compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.jdx}} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ *-*/{compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.zip}} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ *-*/{compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.pdf}} !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.mnova}} !found IFD.property.dataobject.id 32-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 32-H.mnova !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.dataobject.id 32-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 32-C.mnova !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.dataobject.id 35-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 35-H.mnova !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.dataobject.id 35-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 35-C.mnova !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.dataobject.id 34-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 34-C.mnova !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.dataobject.id 34-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 34-H.mnova !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.dataobject.id 33-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 33-C.mnova !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.dataobject.id 33-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 33-H.mnova !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.dataobject.id 20-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 20-C.mnova !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.dataobject.id 20-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 20-H.mnova !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.dataobject.id 18-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-C.mnova !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 18-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-H.mnova !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 18-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-F.mnova !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 27-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 27-C.mnova !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.dataobject.id 27-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 27-H.mnova !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.dataobject.id 9-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 9-C.mnova !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.dataobject.id 9-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 9-H.mnova !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.dataobject.id 11-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 11-C.mnova !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.dataobject.id 11-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 11-H.mnova !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.dataobject.id 7-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 7-C.mnova !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.dataobject.id 7-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 7-H.mnova !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.dataobject.id 29-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 29-C.mnova !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.dataobject.id 29-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 29-H.mnova !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.dataobject.id 16-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 16-C.mnova !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.dataobject.id 16-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 16-H.mnova !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.dataobject.id 38j-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-F.mnova !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38j-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-H.mnova !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38j-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-B.mnova !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38d-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-H.mnova !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 38d-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-B.mnova !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 38d-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-C.mnova !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 37g-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37g-H.mnova !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.dataobject.id 37g-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37g-B.mnova !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.dataobject.id 38c-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38c-H.mnova !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.dataobject.id 38c-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38c-B.mnova !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.dataobject.id 6-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 6-H.mnova !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.dataobject.id 6-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 6-C.mnova !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.dataobject.id 28-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 28-H.mnova !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.dataobject.id 28-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 28-C.mnova !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.dataobject.id 17-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 17-H.mnova !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.dataobject.id 17-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 17-C.mnova !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.dataobject.id 10-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 10-H.mnova !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.dataobject.id 10-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 10-C.mnova !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.dataobject.id 19-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 19-H.mnova !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.dataobject.id 19-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 19-C.mnova !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.dataobject.id 26-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 26-H.mnova !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.dataobject.id 26-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 26-C.mnova !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.dataobject.id 8-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 8-H.mnova !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.dataobject.id 8-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 8-C.mnova !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.dataobject.id 21-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 21-H.mnova !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.dataobject.id 21-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 21-C.mnova !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.dataobject.id 38b-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-C.mnova !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 38b-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-B.mnova !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 38b-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-H.mnova !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 37f-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-B.mnova !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37f-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-C.mnova !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37f-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-F.mnova !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37a-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-C.mnova !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-B.mnova !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-H.mnova !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-F.mnova !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 38e-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38e-B.mnova !found IFD.property.fairspec.compound.id 38e !found IFD.property.dataobject.id 38e-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38e-H.mnova !found IFD.property.fairspec.compound.id 38e !found IFD.property.dataobject.id 36-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 36-H.mnova !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.dataobject.id 36-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 36-C.mnova !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.dataobject.id 31-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 31-H.mnova !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.dataobject.id 31-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 31-C.mnova !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.dataobject.id 30-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 30-C.mnova !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.dataobject.id 30-1H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 30-1H.mnova !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.dataobject.id 38i-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-F.mnova !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 38i-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-H.mnova !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 38i-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-B.mnova !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 37d-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-H.mnova !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-F.mnova !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-B.mnova !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-C.mnova !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 38g-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-F.mnova !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 38g-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-H.mnova !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 38g-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-B.mnova !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 37c-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-H.mnova !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 37c-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-C.mnova !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 37c-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-B.mnova !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 24-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 24-C.mnova !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.dataobject.id 24-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 24-H.mnova !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.dataobject.id 23-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 23-C.mnova !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.dataobject.id 23-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 23-H.mnova !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.dataobject.id 4-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-C.mnova !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 4-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-F.mnova !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 4-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-H.mnova !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 15-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 15-C.mnova !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.dataobject.id 15-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 15-H.mnova !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.dataobject.id 3-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 3-C.mnova !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.dataobject.id 3-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 3-H.mnova !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.dataobject.id 12-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 12-C.mnova !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.dataobject.id 12-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 12-H.mnova !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.dataobject.id 37b-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-C.mnova !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-B.mnova !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-H.mnova !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-F.mnova !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 38f-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38f-B.mnova !found IFD.property.fairspec.compound.id 38f !found IFD.property.dataobject.id 38f-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38f-H.mnova !found IFD.property.fairspec.compound.id 38f !found IFD.property.dataobject.id 38a-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-C.mnova !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 38a-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-B.mnova !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 38a-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-H.mnova !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 37e-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-B.mnova !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 37e-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-C.mnova !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 37e-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-H.mnova !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 38h-B.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-B.mnova !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 38h-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-H.mnova !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 38h-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-F.mnova !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 13-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 13-H.mnova !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.dataobject.id 13-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 13-C.mnova !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.dataobject.id 5-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-H.mnova !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 5-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-F.mnova !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 5-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-C.mnova !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 14-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 14-H.mnova !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.dataobject.id 14-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 14-C.mnova !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.dataobject.id 22-F.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-F.mnova !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 22-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-H.mnova !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 22-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-C.mnova !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 25-H.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 25-H.mnova !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !found IFD.property.dataobject.id 25-C.mnova !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 25-C.mnova !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.jdx}} !found IFD.property.dataobject.id 32-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 32-H.jdx !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.dataobject.id 32-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 32-C.jdx !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.dataobject.id 35-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 35-H.jdx !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.dataobject.id 35-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 35-C.jdx !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.dataobject.id 34-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 34-C.jdx !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.dataobject.id 34-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 34-H.jdx !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.dataobject.id 33-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 33-C.jdx !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.dataobject.id 33-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 33-H.jdx !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.dataobject.id 20-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 20-C.jdx !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.dataobject.id 20-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 20-H.jdx !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.dataobject.id 18-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-C.jdx !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 18-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-H.jdx !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 18-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-F.jdx !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 27-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 27-C.jdx !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.dataobject.id 27-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 27-H.jdx !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.dataobject.id 9-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 9-C.jdx !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.dataobject.id 9-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 9-H.jdx !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.dataobject.id 11-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 11-C.jdx !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.dataobject.id 11-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 11-H.jdx !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.dataobject.id 7-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 7-C.jdx !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.dataobject.id 7-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 7-H.jdx !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.dataobject.id RP230 characterise.10.fid.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset RP230 characterise.10.fid.jdx !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.dataobject.id 29-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 29-C.jdx !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.dataobject.id 29-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 29-H.jdx !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.dataobject.id 16-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 16-C.jdx !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.dataobject.id 16-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 16-H.jdx !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.dataobject.id 38j-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-F.jdx !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38j-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-H.jdx !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38j-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-B.jdx !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38d-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-H.jdx !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 38d-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-B.jdx !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 38d-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-C.jdx !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 37g-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37g-H.jdx !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.dataobject.id 37g-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37g-B.jdx !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.dataobject.id 38c-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38c-H.jdx !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.dataobject.id 38c-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38c-B.jdx !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.dataobject.id 6-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 6-H.jdx !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.dataobject.id 6-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 6-C.jdx !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.dataobject.id 28-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 28-H.jdx !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.dataobject.id 28-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 28-C.jdx !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.dataobject.id 17-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 17-H.jdx !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.dataobject.id 17-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 17-C.jdx !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.dataobject.id 10-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 10-H.jdx !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.dataobject.id 10-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 10-C.jdx !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.dataobject.id 19-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 19-H.jdx !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.dataobject.id 19-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 19-C.jdx !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.dataobject.id 26-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 26-H.jdx !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.dataobject.id 26-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 26-C.jdx !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.dataobject.id 8-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 8-H.jdx !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.dataobject.id 8-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 8-C.jdx !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.dataobject.id 21-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 21-H.jdx !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.dataobject.id 21-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 21-C.jdx !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.dataobject.id 38b-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-C.jdx !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 38b-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-B.jdx !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 38b-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-H.jdx !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 37f-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-B.jdx !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37f-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-C.jdx !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37f-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-F.jdx !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37a-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-C.jdx !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-B.jdx !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-H.jdx !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-F.jdx !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 38e-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38e-B.jdx !found IFD.property.fairspec.compound.id 38e !found IFD.property.dataobject.id 38e-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38e-H.jdx !found IFD.property.fairspec.compound.id 38e !found IFD.property.dataobject.id 36-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 36-H.jdx !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.dataobject.id 36-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 36-C.jdx !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.dataobject.id 31-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 31-H.jdx !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.dataobject.id 31-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 31-C.jdx !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.dataobject.id 30-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 30-C.jdx !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.dataobject.id 30-1H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 30-1H.jdx !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.dataobject.id 38i-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-F.jdx !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 38i-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-H.jdx !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 38i-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-B.jdx !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 37d-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-H.jdx !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-F.jdx !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-B.jdx !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-C.jdx !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 38g-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-F.jdx !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 38g-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-H.jdx !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 38g-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-B.jdx !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 37c-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-H.jdx !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 37c-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-C.jdx !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 37c-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-B.jdx !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 24-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 24-C.jdx !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.dataobject.id 24-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 24-H.jdx !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.dataobject.id 23-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 23-C.jdx !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.dataobject.id 23-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 23-H.jdx !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.dataobject.id 4-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-C.jdx !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 4-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-F.jdx !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 4-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-H.jdx !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 15-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 15-C.jdx !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.dataobject.id 3-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 3-C.jdx !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.dataobject.id 3-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 3-H.jdx !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.dataobject.id 12-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 12-C.jdx !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.dataobject.id 12-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 12-H.jdx !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.dataobject.id 37b-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-C.jdx !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-B.jdx !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-H.jdx !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-F.jdx !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 38f-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38f-B.jdx !found IFD.property.fairspec.compound.id 38f !found IFD.property.dataobject.id 38f-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38f-H.jdx !found IFD.property.fairspec.compound.id 38f !found IFD.property.dataobject.id 38a-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-C.jdx !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 38a-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-B.jdx !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 38a-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-H.jdx !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 37e-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-B.jdx !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 37eC.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37eC.jdx !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 37e-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-H.jdx !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 38h-B.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-B.jdx !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 38h-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-H.jdx !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 38h-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-F.jdx !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 13-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 13-H.jdx !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.dataobject.id 13-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 13-C.jdx !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.dataobject.id 5-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-H.jdx !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 5-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-F.jdx !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 5-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-C.jdx !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 14-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 14-H.jdx !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.dataobject.id 14-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 14-C.jdx !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.dataobject.id 22-F.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-F.jdx !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 22-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-H.jdx !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 22-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-C.jdx !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 25-H.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 25-H.jdx !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !found IFD.property.dataobject.id 25-C.jdx !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 25-C.jdx !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.zip}} !found IFD.property.dataobject.id 32-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 32-H.zip !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.dataobject.id 32-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 32-C.zip !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.dataobject.id 35-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 35-H.zip !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.dataobject.id 35-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 35-C.zip !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.dataobject.id 34-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 34-C.zip !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.dataobject.id 34-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 34-H.zip !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.dataobject.id 33-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 33-C.zip !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.dataobject.id 33-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 33-H.zip !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.dataobject.id 20-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 20-C.zip !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.dataobject.id 20-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 20-H.zip !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.dataobject.id 18-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-C.zip !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 18-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-H.zip !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 18-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-F.zip !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 27-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 27-C.zip !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.dataobject.id 27-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 27-H.zip !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.dataobject.id 9-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 9-C.zip !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.dataobject.id 9-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 9-H.zip !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.dataobject.id 11-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 11-C.zip !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.dataobject.id 11-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 11-H.zip !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.dataobject.id 7-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 7-C.zip !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.dataobject.id 7-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 7-H.zip !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.dataobject.id 29-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 29-C.zip !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.dataobject.id 29-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 29-H.zip !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.dataobject.id 16-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 16-C.zip !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.dataobject.id 16-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 16-H.zip !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.dataobject.id 38j-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-F.zip !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38j-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-H.zip !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38j-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-B.zip !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38d-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-H.zip !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 38d-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-B.zip !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 38d-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-C.zip !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 37g-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37g-H.zip !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.dataobject.id 37g-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37g-B.zip !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.dataobject.id 38c-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38c-H.zip !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.dataobject.id 38c-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38c-B.zip !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.dataobject.id 6-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 6-H.zip !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.dataobject.id 6-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 6-C.zip !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.dataobject.id 28-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 28-H.zip !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.dataobject.id 28-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 28-C.zip !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.dataobject.id 17-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 17-H.zip !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.dataobject.id 17-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 17-C.zip !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.dataobject.id 10-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 10-H.zip !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.dataobject.id 10-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 10-C.zip !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.dataobject.id 19-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 19-H.zip !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.dataobject.id 19-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 19-C.zip !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.dataobject.id 26-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 26-H.zip !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.dataobject.id 26-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 26-C.zip !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.dataobject.id 8-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 8-H.zip !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.dataobject.id 8-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 8-C.zip !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.dataobject.id 21-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 21-H.zip !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.dataobject.id 21-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 21-C.zip !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.dataobject.id 38b-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-C.zip !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 38b-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-B.zip !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 38b-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-H.zip !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 37f-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-B.zip !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37f-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-C.zip !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37f-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-F.zip !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37a-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-C.zip !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-B.zip !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-H.zip !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-F.zip !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 38e-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38e-B.zip !found IFD.property.fairspec.compound.id 38e !found IFD.property.dataobject.id 38e-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38e-H.zip !found IFD.property.fairspec.compound.id 38e !found IFD.property.dataobject.id 36-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 36-H.zip !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.dataobject.id 36-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 36-C.zip !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.dataobject.id 31-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 31-H.zip !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.dataobject.id 31-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 31-C.zip !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.dataobject.id 30-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 30-C.zip !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.dataobject.id 30-1H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 30-1H.zip !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.dataobject.id 38i-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-F.zip !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 38i-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-H.zip !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 38i-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-B.zip !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 37d-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-H.zip !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-F.zip !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-B.zip !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-C.zip !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 38g-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-F.zip !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 38g-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-H.zip !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 38g-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-B.zip !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 37c-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-H.zip !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 37c-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-C.zip !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 37c-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-B.zip !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 24-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 24-C.zip !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.dataobject.id 24-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 24-H.zip !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.dataobject.id 23-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 23-C.zip !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.dataobject.id 23-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 23-H.zip !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.dataobject.id 4-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-C.zip !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 4-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-F.zip !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 4-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-H.zip !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 15-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 15-C.zip !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.dataobject.id 15-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 15-H.zip !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.dataobject.id 3-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 3-C.zip !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.dataobject.id 3-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 3-H.zip !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.dataobject.id 12-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 12-C.zip !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.dataobject.id 12-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 12-H.zip !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.dataobject.id 37b-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-C.zip !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-B.zip !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-H.zip !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-F.zip !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 38f-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38f-B.zip !found IFD.property.fairspec.compound.id 38f !found IFD.property.dataobject.id 38f-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38f-H.zip !found IFD.property.fairspec.compound.id 38f !found IFD.property.dataobject.id 38a-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-C.zip !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 38a-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-B.zip !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 38a-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-H.zip !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 37e-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-B.zip !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 37e-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-C.zip !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 37e-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-H.zip !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 38h-B.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-B.zip !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 38h-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-H.zip !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 38h-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-F.zip !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 13-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 13-H.zip !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.dataobject.id 13-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 13-C.zip !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.dataobject.id 5-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-H.zip !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 5-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-F.zip !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 5-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-C.zip !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 14-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 14-H.zip !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.dataobject.id 14-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 14-C.zip !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.dataobject.id 22-F.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-F.zip !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 22-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-H.zip !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 22-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-C.zip !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 25-H.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 25-H.zip !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !found IFD.property.dataobject.id 25-C.zip !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 25-C.zip !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}/*/{IFD.representation.dataobject.fairspec.nmr.vendor_dataset::{IFD.property.dataobject.id::*.pdf}} !found IFD.property.dataobject.id 32-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 32-H.pdf !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.dataobject.id 32-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 32-C.pdf !found IFD.property.fairspec.compound.id 32 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=32 !found IFD.property.dataobject.id 35-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 35-H.pdf !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.dataobject.id 35-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 35-C.pdf !found IFD.property.fairspec.compound.id 35 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=35 !found IFD.property.dataobject.id 34-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 34-C.pdf !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.dataobject.id 34-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 34-H.pdf !found IFD.property.fairspec.compound.id 34 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=34 !found IFD.property.dataobject.id 33-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 33-C.pdf !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.dataobject.id 33-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 33-H.pdf !found IFD.property.fairspec.compound.id 33 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=33 !found IFD.property.dataobject.id 20-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 20-C.pdf !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.dataobject.id 20-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 20-H.pdf !found IFD.property.fairspec.compound.id 20 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=20 !found IFD.property.dataobject.id 18-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-C.pdf !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 18-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-H.pdf !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 18-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 18-F.pdf !found IFD.property.fairspec.compound.id 18 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=18 !found IFD.property.dataobject.id 27-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 27-C.pdf !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.dataobject.id 27-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 27-H.pdf !found IFD.property.fairspec.compound.id 27 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=27 !found IFD.property.dataobject.id 9-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 9-C.pdf !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.dataobject.id 9-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 9-H.pdf !found IFD.property.fairspec.compound.id 9 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=9 !found IFD.property.dataobject.id 11-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 11-C.pdf !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.dataobject.id 11-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 11-H.pdf !found IFD.property.fairspec.compound.id 11 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=11 !found IFD.property.dataobject.id 7-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 7-C.pdf !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.dataobject.id 7-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 7-H.pdf !found IFD.property.fairspec.compound.id 7 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=7 !found IFD.property.dataobject.id 29-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 29-C.pdf !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.dataobject.id 29-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 29-H.pdf !found IFD.property.fairspec.compound.id 29 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=29 !found IFD.property.dataobject.id 16-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 16-C.pdf !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.dataobject.id 16-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 16-H.pdf !found IFD.property.fairspec.compound.id 16 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=16 !found IFD.property.dataobject.id 38j-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-F.pdf !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38j-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-H.pdf !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38j-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38j-B.pdf !found IFD.property.fairspec.compound.id 38j !found IFD.property.dataobject.id 38d-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-H.pdf !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 38d-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-B.pdf !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 38d-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38d-C.pdf !found IFD.property.fairspec.compound.id 38d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38d !found IFD.property.dataobject.id 37g-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37g-H.pdf !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.dataobject.id 37g-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37g-B.pdf !found IFD.property.fairspec.compound.id 37g !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37g !found IFD.property.dataobject.id 38c-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38c-H.pdf !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.dataobject.id 38c-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38c-B.pdf !found IFD.property.fairspec.compound.id 38c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38c !found IFD.property.dataobject.id 6-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 6-H.pdf !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.dataobject.id 6-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 6-C.pdf !found IFD.property.fairspec.compound.id 6 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=6 !found IFD.property.dataobject.id 28-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 28-H.pdf !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.dataobject.id 28-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 28-C.pdf !found IFD.property.fairspec.compound.id 28 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=28 !found IFD.property.dataobject.id 17-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 17-H.pdf !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.dataobject.id 17-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 17-C.pdf !found IFD.property.fairspec.compound.id 17 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=17 !found IFD.property.dataobject.id 10-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 10-H.pdf !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.dataobject.id 10-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 10-C.pdf !found IFD.property.fairspec.compound.id 10 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=10 !found IFD.property.dataobject.id 19-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 19-H.pdf !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.dataobject.id 19-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 19-C.pdf !found IFD.property.fairspec.compound.id 19 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=19 !found IFD.property.dataobject.id 26-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 26-H.pdf !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.dataobject.id 26-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 26-C.pdf !found IFD.property.fairspec.compound.id 26 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=26 !found IFD.property.dataobject.id 8-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 8-H.pdf !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.dataobject.id 8-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 8-C.pdf !found IFD.property.fairspec.compound.id 8 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=8 !found IFD.property.dataobject.id 21-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 21-H.pdf !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.dataobject.id 21-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 21-C.pdf !found IFD.property.fairspec.compound.id 21 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=21 !found IFD.property.dataobject.id 38b-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-C.pdf !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 38b-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-B.pdf !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 38b-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38b-H.pdf !found IFD.property.fairspec.compound.id 38b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38b !found IFD.property.dataobject.id 37f-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-B.pdf !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37f-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-C.pdf !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37f-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37f-F.pdf !found IFD.property.fairspec.compound.id 37f !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37f !found IFD.property.dataobject.id 37a-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-C.pdf !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-B.pdf !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-H.pdf !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 37a-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37a-F.pdf !found IFD.property.fairspec.compound.id 37a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37a !found IFD.property.dataobject.id 38e-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38e-B.pdf !found IFD.property.fairspec.compound.id 38e !found IFD.property.dataobject.id 38e-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38e-H.pdf !found IFD.property.fairspec.compound.id 38e !found IFD.property.dataobject.id 36-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 36-H.pdf !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.dataobject.id 36-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 36-C.pdf !found IFD.property.fairspec.compound.id 36 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=36 !found IFD.property.dataobject.id 31-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 31-H.pdf !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.dataobject.id 31-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 31-C.pdf !found IFD.property.fairspec.compound.id 31 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=31 !found IFD.property.dataobject.id 30-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 30-C.pdf !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.dataobject.id 30-1H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 30-1H.pdf !found IFD.property.fairspec.compound.id 30 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=30 !found IFD.property.dataobject.id 38i-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-F.pdf !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 38i-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-H.pdf !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 38i-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38i-B.pdf !found IFD.property.fairspec.compound.id 38i !found IFD.property.dataobject.id 37d-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-H.pdf !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-F.pdf !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-B.pdf !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 37d-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37d-C.pdf !found IFD.property.fairspec.compound.id 37d !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37d !found IFD.property.dataobject.id 38g-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-F.pdf !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 38g-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-H.pdf !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 38g-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38g-B.pdf !found IFD.property.fairspec.compound.id 38g !found IFD.property.dataobject.id 37c-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-H.pdf !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 37c-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-C.pdf !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 37c-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37c-B.pdf !found IFD.property.fairspec.compound.id 37c !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37c !found IFD.property.dataobject.id 24-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 24-C.pdf !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.dataobject.id 24-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 24-H.pdf !found IFD.property.fairspec.compound.id 24 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=24 !found IFD.property.dataobject.id 23-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 23-C.pdf !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.dataobject.id 23-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 23-H.pdf !found IFD.property.fairspec.compound.id 23 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=23 !found IFD.property.dataobject.id 4-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-C.pdf !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 4-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-F.pdf !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 4-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 4-H.pdf !found IFD.property.fairspec.compound.id 4 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=4 !found IFD.property.dataobject.id 15-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 15-C.pdf !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.dataobject.id 15-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 15-H.pdf !found IFD.property.fairspec.compound.id 15 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=15 !found IFD.property.dataobject.id 3-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 3-C.pdf !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.dataobject.id 3-1H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 3-1H.pdf !found IFD.property.fairspec.compound.id 3 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=3 !found IFD.property.dataobject.id 12-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 12-C.pdf !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.dataobject.id 12-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 12-H.pdf !found IFD.property.fairspec.compound.id 12 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=12 !found IFD.property.dataobject.id 37b-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-C.pdf !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-B.pdf !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-H.pdf !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 37b-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37b-F.pdf !found IFD.property.fairspec.compound.id 37b !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37b !found IFD.property.dataobject.id 38f-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38f-B.pdf !found IFD.property.fairspec.compound.id 38f !found IFD.property.dataobject.id 38f-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38f-H.pdf !found IFD.property.fairspec.compound.id 38f !found IFD.property.dataobject.id 38a-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-C.pdf !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 38a-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-B.pdf !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 38a-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38a-H.pdf !found IFD.property.fairspec.compound.id 38a !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=38a !found IFD.property.dataobject.id 37e-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-B.pdf !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 37e-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-C.pdf !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 37e-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 37e-H.pdf !found IFD.property.fairspec.compound.id 37e !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=37e !found IFD.property.dataobject.id 38h-B.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-B.pdf !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 38h-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-H.pdf !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 38h-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 38h-F.pdf !found IFD.property.fairspec.compound.id 38h !found IFD.property.dataobject.id 13-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 13-H.pdf !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.dataobject.id 13-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 13-C.pdf !found IFD.property.fairspec.compound.id 13 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=13 !found IFD.property.dataobject.id 5-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-H.pdf !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 5-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-F.pdf !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 5-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 5-C.pdf !found IFD.property.fairspec.compound.id 5 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=5 !found IFD.property.dataobject.id 14-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 14-H.pdf !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.dataobject.id 14-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 14-C.pdf !found IFD.property.fairspec.compound.id 14 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=14 !found IFD.property.dataobject.id 22-F.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-F.pdf !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 22-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-H.pdf !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 22-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 22-C.pdf !found IFD.property.fairspec.compound.id 22 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=22 !found IFD.property.dataobject.id 25-H.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 25-H.pdf !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !found IFD.property.dataobject.id 25-C.pdf !found IFD.representation.dataobject.fairspec.nmr.vendor_dataset 25-C.pdf !found IFD.property.fairspec.compound.id 25 !Extractor adding 5 metadata items for IFD.property.fairspec.compound.id=25 !Phase 2b file:////Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/./procter/ {compound=IFD.property.fairspec.compound.id::*}{IFD.representation.dataobject.fairspec.xray.cif::/**/{IFD.property.dataobject.id::*.cif}} !2b #struc=53 #spec=488 #cmpd=51 !Extractor Phase 2c rezipping 32/32-H/32-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/32_32-H_32-H.zip !Extractor Phase 2c rezipping 32/32-C/32-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/32_32-C_32-C.zip !Extractor Phase 2c rezipping 35/35-H/35-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/35_35-H_35-H.zip !Extractor Phase 2c rezipping 35/35-C/35-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/35_35-C_35-C.zip !Extractor Phase 2c rezipping 34/34-C/34-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/34_34-C_34-C.zip !Extractor Phase 2c rezipping 34/34-H/34-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/34_34-H_34-H.zip !Extractor Phase 2c rezipping 33/33-C/33-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/33_33-C_33-C.zip !Extractor Phase 2c rezipping 33/33-H/33-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/33_33-H_33-H.zip !Extractor Phase 2c rezipping 20/20-C/20-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/20_20-C_20-C.zip !Extractor Phase 2c rezipping 20/20-H/20-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/20_20-H_20-H.zip !Extractor Phase 2c rezipping 18/18-C/18-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/18_18-C_18-C.zip !Extractor Phase 2c rezipping 18/18-H/18-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/18_18-H_18-H.zip !Extractor Phase 2c rezipping 18/18-F/18-F.zip|11/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/18_18-F_18-F.zip 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/Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/37e_37e-H_37e-H.zip !Extractor Phase 2c rezipping 38h/38h-B/38h-B.zip|11/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/38h_38h-B_38h-B.zip !Extractor Phase 2c rezipping 38h/38h-H/38h-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/38h_38h-H_38h-H.zip !Extractor Phase 2c rezipping 38h/38h-F/38h-F.zip|12/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/38h_38h-F_38h-F.zip !Extractor Phase 2c rezipping 13/13-H/13-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/13_13-H_13-H.zip !Extractor Phase 2c rezipping 13/13-C/13-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/13_13-C_13-C.zip !Extractor Phase 2c rezipping 5/5-H/5-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/5_5-H_5-H.zip !Extractor Phase 2c rezipping 5/5-F/5-F.zip|17/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/5_5-F_5-F.zip !Extractor Phase 2c rezipping 5/5-C/5-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/5_5-C_5-C.zip !Extractor Phase 2c rezipping 14/14-H/14-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/14_14-H_14-H.zip !Extractor Phase 2c rezipping 14/14-C/14-C.zip|11/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/14_14-C_14-C.zip !Extractor Phase 2c rezipping 22/22-F/22-F.zip|16/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/22_22-F_22-F.zip !Extractor Phase 2c rezipping 22/22-H/22-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/22_22-H_22-H.zip !Extractor Phase 2c rezipping 22/22-C/22-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/22_22-C_22-C.zip !Extractor Phase 2c rezipping 25/25-H/25-H.zip|10/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/25_25-H_25-H.zip !Extractor Phase 2c rezipping 25/25-C/25-C.zip|13/ as /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/Procter/25_25-C_25-C.zip !2c #struc=53 #spec=488 #cmpd=51 !Structure [IFDStructure 6 id=32 size=6 isValid=true] created and associated with null !Structure [IFDStructure 10 id=35 size=6 isValid=true] created and associated with null !Structure [IFDStructure 14 id=34 size=6 isValid=true] created and associated with null !Structure [IFDStructure 18 id=33 size=6 isValid=true] created and associated with null !Structure [IFDStructure 22 id=20 size=6 isValid=true] created and associated with null !Structure [IFDStructure 26 id=18 size=10 isValid=true] created and associated with null !Structure [IFDStructure 30 id=27 size=6 isValid=true] created and associated with null !Structure [IFDStructure 34 id=9 size=6 isValid=true] created and associated with null !Structure [IFDStructure 38 id=11 size=6 isValid=true] created and associated with null !Structure [IFDStructure 42 id=7 size=6 isValid=true] created and associated with null !Structure [IFDStructure 46 id=29 size=6 isValid=true] created and associated with null !Structure [IFDStructure 50 id=16 size=6 isValid=true] created and associated with null !Structure [IFDStructure 54 id=38j size=8 isValid=true] created and associated with null !Structure [IFDStructure 58 id=38d size=8 isValid=true] created and associated with null !Structure [IFDStructure 62 id=37g size=6 isValid=true] created and associated with null !Structure [IFDStructure 66 id=38c size=6 isValid=true] created and associated with null !Structure [IFDStructure 70 id=6 size=6 isValid=true] created and associated with null !Structure [IFDStructure 74 id=28 size=6 isValid=true] created and associated with null !Structure [IFDStructure 78 id=17 size=6 isValid=true] created and associated with null !Structure [IFDStructure 82 id=10 size=6 isValid=true] created and associated with null !Structure [IFDStructure 86 id=19 size=4 isValid=true] created and associated with null !Structure [IFDStructure 90 id=26 size=6 isValid=true] created and associated with null !Structure [IFDStructure 94 id=8 size=6 isValid=true] created and associated with null !Structure [IFDStructure 98 id=21 size=6 isValid=true] created and associated with null !Structure [IFDStructure 102 id=38b size=8 isValid=true] created and associated with null !Structure [IFDStructure 106 id=37f size=7 isValid=true] created and associated with null !Structure [IFDStructure 110 id=37a size=9 isValid=true] created and associated with null !Structure [IFDStructure 114 id=38e size=6 isValid=true] created and associated with null !Structure [IFDStructure 118 id=36 size=6 isValid=true] created and associated with null !Structure [IFDStructure 122 id=31 size=6 isValid=true] created and associated with null !Structure [IFDStructure 126 id=30 size=6 isValid=true] created and associated with null !Structure [IFDStructure 130 id=38i size=8 isValid=true] created and associated with null !Structure [IFDStructure 134 id=37d size=10 isValid=true] created and associated with null !Structure [IFDStructure 138 id=38g size=8 isValid=true] created and associated with null !Structure [IFDStructure 142 id=37c size=8 isValid=true] created and associated with null !Structure [IFDStructure 146 id=24 size=6 isValid=true] created and associated with null !Structure [IFDStructure 150 id=23 size=6 isValid=true] created and associated with null !Structure [IFDStructure 154 id=4 size=8 isValid=true] created and associated with null !Structure [IFDStructure 158 id=15 size=6 isValid=true] created and associated with null !Structure [IFDStructure 162 id=3 size=6 isValid=true] created and associated with null !Structure [IFDStructure 166 id=12 size=6 isValid=true] created and associated with null !Structure [IFDStructure 170 id=37b size=10 isValid=true] created and associated with null !Structure [IFDStructure 174 id=38f size=6 isValid=true] created and associated with null !Structure [IFDStructure 178 id=38a size=8 isValid=true] created and associated with null !Structure [IFDStructure 182 id=37e size=8 isValid=true] created and associated with null !Structure [IFDStructure 186 id=38h size=8 isValid=true] created and associated with null !Structure [IFDStructure 190 id=13 size=6 isValid=true] created and associated with null !Structure [IFDStructure 194 id=5 size=8 isValid=true] created and associated with null !Structure [IFDStructure 198 id=14 size=6 isValid=true] created and associated with null !Structure [IFDStructure 202 id=22 size=8 isValid=true] created and associated with null !Structure [IFDStructure 206 id=25 size=6 isValid=true] created and associated with null !2d #struc=53 #spec=488 #cmpd=51 !Phase 2e check rejected files and update lists !2 #struc=53 #spec=488 #cmpd=51 !3a #struc=53 #spec=488 #cmpd=51 !3b #struc=53 #spec=488 #cmpd=51 !3c #struc=53 #spec=488 #cmpd=51 !saved /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/_IFD_manifest.json (944 items) !saved /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/_IFD_ignored.json (18 items) !FAIRSpecExtractionHelper.dumpSummary extraction complete: ! [[Resource 1: ./Procter/ len 0]] ! [IFDStructure 0 id=32 size=11 isValid=true] [IFDStructure 1 id=35 size=11 isValid=true] [IFDStructure 2 id=34 size=11 isValid=true] [IFDStructure 3 id=33 size=11 isValid=true] [IFDStructure 4 id=20 size=11 isValid=true] [IFDStructure 5 id=18 size=15 isValid=true] [IFDStructure 6 id=27 size=11 isValid=true] [IFDStructure 7 id=9 size=11 isValid=true] [IFDStructure 8 id=11 size=11 isValid=true] [IFDStructure 9 id=7 size=11 isValid=true] [IFDStructure 10 id=29 size=11 isValid=true] [IFDStructure 11 id=16 size=11 isValid=true] [IFDStructure 12 id=38j size=10 isValid=true] [IFDStructure 13 id=38d size=10 isValid=true] [IFDStructure 14 id=37g size=11 isValid=true] [IFDStructure 15 id=38c size=8 isValid=true] [IFDStructure 16 id=6 size=11 isValid=true] [IFDStructure 17 id=28 size=11 isValid=true] [IFDStructure 18 id=17 size=11 isValid=true] [IFDStructure 19 id=10 size=11 isValid=true] [IFDStructure 20 id=19 size=9 isValid=true] [IFDStructure 21 id=26 size=11 isValid=true] [IFDStructure 22 id=8 size=11 isValid=true] [IFDStructure 23 id=21 size=11 isValid=true] [IFDStructure 24 id=38b size=13 isValid=true] [IFDStructure 25 id=37f size=12 isValid=true] [IFDStructure 26 id=37a size=14 isValid=true] [IFDStructure 27 id=38e size=11 isValid=true] [IFDStructure 28 id=36 size=11 isValid=true] [IFDStructure 29 id=31 size=11 isValid=true] [IFDStructure 30 id=30 size=11 isValid=true] [IFDStructure 31 id=38i size=13 isValid=true] [IFDStructure 32 id=37d size=15 isValid=true] [IFDStructure 33 id=38g size=13 isValid=true] [IFDStructure 34 id=37c size=13 isValid=true] [IFDStructure 35 id=24 size=11 isValid=true] [IFDStructure 36 id=23 size=11 isValid=true] [IFDStructure 37 id=4 size=13 isValid=true] [IFDStructure 38 id=15 size=11 isValid=true] [IFDStructure 39 id=3 size=12 isValid=true] [IFDStructure 40 id=12 size=11 isValid=true] [IFDStructure 41 id=37b size=15 isValid=true] [IFDStructure 42 id=38f size=8 isValid=true] [IFDStructure 43 id=38a size=13 isValid=true] [IFDStructure 44 id=37e size=13 isValid=true] [IFDStructure 45 id=38h size=10 isValid=true] [IFDStructure 46 id=13 size=11 isValid=true] [IFDStructure 47 id=5 size=13 isValid=true] [IFDStructure 48 id=14 size=11 isValid=true] [IFDStructure 49 id=22 size=13 isValid=true] [IFDStructure 50 id=25 size=11 isValid=true] [IFDStructure 51 id=37f-C size=1 isValid=true] [IFDStructure 52 id=37a-C size=1 isValid=true] ## 53 structures [FAIRSpecNMRData 0 id=32-H.mnova size=1 isValid=true] [FAIRSpecNMRData 1 id=32-C.mnova size=1 isValid=true] [FAIRSpecNMRData 2 id=35-H.mnova size=1 isValid=true] [FAIRSpecNMRData 3 id=35-C.mnova size=1 isValid=true] [FAIRSpecNMRData 4 id=34-C.mnova size=1 isValid=true] [FAIRSpecNMRData 5 id=34-H.mnova size=1 isValid=true] [FAIRSpecNMRData 6 id=33-C.mnova size=1 isValid=true] [FAIRSpecNMRData 7 id=33-H.mnova size=1 isValid=true] [FAIRSpecNMRData 8 id=20-C.mnova size=1 isValid=true] [FAIRSpecNMRData 9 id=20-H.mnova size=1 isValid=true] [FAIRSpecNMRData 10 id=18-C.mnova size=1 isValid=true] [FAIRSpecNMRData 11 id=18-H.mnova size=1 isValid=true] [FAIRSpecNMRData 12 id=18-F.mnova size=1 isValid=true] [FAIRSpecNMRData 13 id=27-C.mnova size=1 isValid=true] [FAIRSpecNMRData 14 id=27-H.mnova size=1 isValid=true] [FAIRSpecNMRData 15 id=9-C.mnova size=1 isValid=true] [FAIRSpecNMRData 16 id=9-H.mnova size=1 isValid=true] [FAIRSpecNMRData 17 id=11-C.mnova size=1 isValid=true] [FAIRSpecNMRData 18 id=11-H.mnova size=1 isValid=true] [FAIRSpecNMRData 19 id=7-C.mnova size=1 isValid=true] [FAIRSpecNMRData 20 id=7-H.mnova size=1 isValid=true] [FAIRSpecNMRData 21 id=29-C.mnova size=1 isValid=true] [FAIRSpecNMRData 22 id=29-H.mnova size=1 isValid=true] [FAIRSpecNMRData 23 id=16-C.mnova size=1 isValid=true] [FAIRSpecNMRData 24 id=16-H.mnova size=1 isValid=true] [FAIRSpecNMRData 25 id=38j-F.mnova size=1 isValid=true] [FAIRSpecNMRData 26 id=38j-H.mnova size=1 isValid=true] [FAIRSpecNMRData 27 id=38j-B.mnova size=1 isValid=true] [FAIRSpecNMRData 28 id=38d-H.mnova size=1 isValid=true] [FAIRSpecNMRData 29 id=38d-B.mnova size=1 isValid=true] [FAIRSpecNMRData 30 id=38d-C.mnova size=1 isValid=true] [FAIRSpecNMRData 31 id=37g-H.mnova size=1 isValid=true] [FAIRSpecNMRData 32 id=37g-B.mnova size=1 isValid=true] [FAIRSpecNMRData 33 id=38c-H.mnova size=1 isValid=true] [FAIRSpecNMRData 34 id=38c-B.mnova size=1 isValid=true] [FAIRSpecNMRData 35 id=6-H.mnova size=1 isValid=true] [FAIRSpecNMRData 36 id=6-C.mnova size=1 isValid=true] [FAIRSpecNMRData 37 id=28-H.mnova size=1 isValid=true] [FAIRSpecNMRData 38 id=28-C.mnova size=1 isValid=true] [FAIRSpecNMRData 39 id=17-H.mnova size=1 isValid=true] [FAIRSpecNMRData 40 id=17-C.mnova size=1 isValid=true] [FAIRSpecNMRData 41 id=10-H.mnova size=1 isValid=true] [FAIRSpecNMRData 42 id=10-C.mnova size=1 isValid=true] [FAIRSpecNMRData 43 id=19-H.mnova size=1 isValid=true] [FAIRSpecNMRData 44 id=19-C.mnova size=1 isValid=true] [FAIRSpecNMRData 45 id=26-H.mnova size=1 isValid=true] [FAIRSpecNMRData 46 id=26-C.mnova size=1 isValid=true] [FAIRSpecNMRData 47 id=8-H.mnova size=1 isValid=true] [FAIRSpecNMRData 48 id=8-C.mnova size=1 isValid=true] [FAIRSpecNMRData 49 id=21-H.mnova size=1 isValid=true] [FAIRSpecNMRData 50 id=21-C.mnova size=1 isValid=true] [FAIRSpecNMRData 51 id=38b-C.mnova size=1 isValid=true] [FAIRSpecNMRData 52 id=38b-B.mnova size=1 isValid=true] [FAIRSpecNMRData 53 id=38b-H.mnova size=1 isValid=true] [FAIRSpecNMRData 54 id=37f-B.mnova size=1 isValid=true] [FAIRSpecNMRData 55 id=37f-C.mnova size=1 isValid=true] [FAIRSpecNMRData 56 id=37f-F.mnova size=1 isValid=true] [FAIRSpecNMRData 57 id=37a-C.mnova size=1 isValid=true] [FAIRSpecNMRData 58 id=37a-B.mnova size=1 isValid=true] [FAIRSpecNMRData 59 id=37a-H.mnova size=1 isValid=true] [FAIRSpecNMRData 60 id=37a-F.mnova size=1 isValid=true] [FAIRSpecNMRData 61 id=38e-B.mnova size=1 isValid=true] [FAIRSpecNMRData 62 id=38e-H.mnova size=1 isValid=true] [FAIRSpecNMRData 63 id=36-H.mnova size=1 isValid=true] [FAIRSpecNMRData 64 id=36-C.mnova size=1 isValid=true] [FAIRSpecNMRData 65 id=31-H.mnova size=1 isValid=true] [FAIRSpecNMRData 66 id=31-C.mnova size=1 isValid=true] [FAIRSpecNMRData 67 id=30-C.mnova size=1 isValid=true] [FAIRSpecNMRData 68 id=30-1H.mnova size=1 isValid=true] [FAIRSpecNMRData 69 id=38i-F.mnova size=1 isValid=true] [FAIRSpecNMRData 70 id=38i-H.mnova size=1 isValid=true] [FAIRSpecNMRData 71 id=38i-B.mnova size=1 isValid=true] [FAIRSpecNMRData 72 id=37d-H.mnova size=1 isValid=true] [FAIRSpecNMRData 73 id=37d-F.mnova size=1 isValid=true] [FAIRSpecNMRData 74 id=37d-B.mnova size=1 isValid=true] [FAIRSpecNMRData 75 id=37d-C.mnova size=1 isValid=true] [FAIRSpecNMRData 76 id=38g-F.mnova size=1 isValid=true] [FAIRSpecNMRData 77 id=38g-H.mnova size=1 isValid=true] [FAIRSpecNMRData 78 id=38g-B.mnova size=1 isValid=true] [FAIRSpecNMRData 79 id=37c-H.mnova size=1 isValid=true] [FAIRSpecNMRData 80 id=37c-C.mnova size=1 isValid=true] [FAIRSpecNMRData 81 id=37c-B.mnova size=1 isValid=true] [FAIRSpecNMRData 82 id=24-C.mnova size=1 isValid=true] [FAIRSpecNMRData 83 id=24-H.mnova size=1 isValid=true] [FAIRSpecNMRData 84 id=23-C.mnova size=1 isValid=true] [FAIRSpecNMRData 85 id=23-H.mnova size=1 isValid=true] [FAIRSpecNMRData 86 id=4-C.mnova size=1 isValid=true] [FAIRSpecNMRData 87 id=4-F.mnova size=1 isValid=true] [FAIRSpecNMRData 88 id=4-H.mnova size=1 isValid=true] [FAIRSpecNMRData 89 id=15-C.mnova size=1 isValid=true] [FAIRSpecNMRData 90 id=15-H.mnova size=1 isValid=true] [FAIRSpecNMRData 91 id=3-C.mnova size=1 isValid=true] [FAIRSpecNMRData 92 id=3-H.mnova size=1 isValid=true] [FAIRSpecNMRData 93 id=12-C.mnova size=1 isValid=true] [FAIRSpecNMRData 94 id=12-H.mnova size=1 isValid=true] [FAIRSpecNMRData 95 id=37b-C.mnova size=1 isValid=true] [FAIRSpecNMRData 96 id=37b-B.mnova size=1 isValid=true] [FAIRSpecNMRData 97 id=37b-H.mnova size=1 isValid=true] [FAIRSpecNMRData 98 id=37b-F.mnova size=1 isValid=true] [FAIRSpecNMRData 99 id=38f-B.mnova size=1 isValid=true] [FAIRSpecNMRData 100 id=38f-H.mnova size=1 isValid=true] [FAIRSpecNMRData 101 id=38a-C.mnova size=1 isValid=true] [FAIRSpecNMRData 102 id=38a-B.mnova size=1 isValid=true] [FAIRSpecNMRData 103 id=38a-H.mnova size=1 isValid=true] [FAIRSpecNMRData 104 id=37e-B.mnova size=1 isValid=true] [FAIRSpecNMRData 105 id=37e-C.mnova size=1 isValid=true] [FAIRSpecNMRData 106 id=37e-H.mnova size=1 isValid=true] [FAIRSpecNMRData 107 id=38h-B.mnova size=1 isValid=true] [FAIRSpecNMRData 108 id=38h-H.mnova size=1 isValid=true] [FAIRSpecNMRData 109 id=38h-F.mnova size=1 isValid=true] [FAIRSpecNMRData 110 id=13-H.mnova size=1 isValid=true] [FAIRSpecNMRData 111 id=13-C.mnova size=1 isValid=true] [FAIRSpecNMRData 112 id=5-H.mnova size=1 isValid=true] [FAIRSpecNMRData 113 id=5-F.mnova size=1 isValid=true] [FAIRSpecNMRData 114 id=5-C.mnova size=1 isValid=true] [FAIRSpecNMRData 115 id=14-H.mnova size=1 isValid=true] [FAIRSpecNMRData 116 id=14-C.mnova size=1 isValid=true] [FAIRSpecNMRData 117 id=22-F.mnova size=1 isValid=true] [FAIRSpecNMRData 118 id=22-H.mnova size=1 isValid=true] [FAIRSpecNMRData 119 id=22-C.mnova size=1 isValid=true] [FAIRSpecNMRData 120 id=25-H.mnova size=1 isValid=true] [FAIRSpecNMRData 121 id=25-C.mnova size=1 isValid=true] [FAIRSpecNMRData 122 id=32-H.jdx size=1 isValid=true] [FAIRSpecNMRData 123 id=32-C.jdx size=1 isValid=true] [FAIRSpecNMRData 124 id=35-H.jdx size=1 isValid=true] [FAIRSpecNMRData 125 id=35-C.jdx size=1 isValid=true] [FAIRSpecNMRData 126 id=34-C.jdx size=1 isValid=true] [FAIRSpecNMRData 127 id=34-H.jdx size=1 isValid=true] [FAIRSpecNMRData 128 id=33-C.jdx size=1 isValid=true] [FAIRSpecNMRData 129 id=33-H.jdx size=1 isValid=true] [FAIRSpecNMRData 130 id=20-C.jdx size=1 isValid=true] [FAIRSpecNMRData 131 id=20-H.jdx size=1 isValid=true] [FAIRSpecNMRData 132 id=18-C.jdx size=1 isValid=true] [FAIRSpecNMRData 133 id=18-H.jdx size=1 isValid=true] [FAIRSpecNMRData 134 id=18-F.jdx size=1 isValid=true] [FAIRSpecNMRData 135 id=27-C.jdx size=1 isValid=true] [FAIRSpecNMRData 136 id=27-H.jdx size=1 isValid=true] [FAIRSpecNMRData 137 id=9-C.jdx size=1 isValid=true] [FAIRSpecNMRData 138 id=9-H.jdx size=1 isValid=true] [FAIRSpecNMRData 139 id=11-C.jdx size=1 isValid=true] [FAIRSpecNMRData 140 id=11-H.jdx size=1 isValid=true] [FAIRSpecNMRData 141 id=7-C.jdx size=1 isValid=true] [FAIRSpecNMRData 142 id=7-H.jdx size=1 isValid=true] [FAIRSpecNMRData 143 id=RP230 characterise.10.fid.jdx size=1 isValid=true] [FAIRSpecNMRData 144 id=29-C.jdx size=1 isValid=true] [FAIRSpecNMRData 145 id=29-H.jdx size=1 isValid=true] [FAIRSpecNMRData 146 id=16-C.jdx size=1 isValid=true] [FAIRSpecNMRData 147 id=16-H.jdx size=1 isValid=true] [FAIRSpecNMRData 148 id=38j-F.jdx size=1 isValid=true] [FAIRSpecNMRData 149 id=38j-H.jdx size=1 isValid=true] [FAIRSpecNMRData 150 id=38j-B.jdx size=1 isValid=true] [FAIRSpecNMRData 151 id=38d-H.jdx size=1 isValid=true] [FAIRSpecNMRData 152 id=38d-B.jdx size=1 isValid=true] [FAIRSpecNMRData 153 id=38d-C.jdx size=1 isValid=true] [FAIRSpecNMRData 154 id=37g-H.jdx size=1 isValid=true] [FAIRSpecNMRData 155 id=37g-B.jdx size=1 isValid=true] [FAIRSpecNMRData 156 id=38c-H.jdx size=1 isValid=true] [FAIRSpecNMRData 157 id=38c-B.jdx size=1 isValid=true] [FAIRSpecNMRData 158 id=6-H.jdx size=1 isValid=true] [FAIRSpecNMRData 159 id=6-C.jdx size=1 isValid=true] [FAIRSpecNMRData 160 id=28-H.jdx size=1 isValid=true] [FAIRSpecNMRData 161 id=28-C.jdx size=1 isValid=true] [FAIRSpecNMRData 162 id=17-H.jdx size=1 isValid=true] [FAIRSpecNMRData 163 id=17-C.jdx size=1 isValid=true] [FAIRSpecNMRData 164 id=10-H.jdx size=1 isValid=true] [FAIRSpecNMRData 165 id=10-C.jdx size=1 isValid=true] [FAIRSpecNMRData 166 id=19-H.jdx size=1 isValid=true] [FAIRSpecNMRData 167 id=19-C.jdx size=1 isValid=true] [FAIRSpecNMRData 168 id=26-H.jdx size=1 isValid=true] [FAIRSpecNMRData 169 id=26-C.jdx size=1 isValid=true] [FAIRSpecNMRData 170 id=8-H.jdx size=1 isValid=true] [FAIRSpecNMRData 171 id=8-C.jdx size=1 isValid=true] [FAIRSpecNMRData 172 id=21-H.jdx size=1 isValid=true] [FAIRSpecNMRData 173 id=21-C.jdx size=1 isValid=true] [FAIRSpecNMRData 174 id=38b-C.jdx size=1 isValid=true] [FAIRSpecNMRData 175 id=38b-B.jdx size=1 isValid=true] [FAIRSpecNMRData 176 id=38b-H.jdx size=1 isValid=true] [FAIRSpecNMRData 177 id=37f-B.jdx size=1 isValid=true] [FAIRSpecNMRData 178 id=37f-C.jdx size=1 isValid=true] [FAIRSpecNMRData 179 id=37f-F.jdx size=1 isValid=true] [FAIRSpecNMRData 180 id=37a-C.jdx size=1 isValid=true] [FAIRSpecNMRData 181 id=37a-B.jdx size=1 isValid=true] [FAIRSpecNMRData 182 id=37a-H.jdx size=1 isValid=true] [FAIRSpecNMRData 183 id=37a-F.jdx size=1 isValid=true] [FAIRSpecNMRData 184 id=38e-B.jdx size=1 isValid=true] [FAIRSpecNMRData 185 id=38e-H.jdx size=1 isValid=true] [FAIRSpecNMRData 186 id=36-H.jdx size=1 isValid=true] [FAIRSpecNMRData 187 id=36-C.jdx size=1 isValid=true] [FAIRSpecNMRData 188 id=31-H.jdx size=1 isValid=true] [FAIRSpecNMRData 189 id=31-C.jdx size=1 isValid=true] [FAIRSpecNMRData 190 id=30-C.jdx size=1 isValid=true] [FAIRSpecNMRData 191 id=30-1H.jdx size=1 isValid=true] [FAIRSpecNMRData 192 id=38i-F.jdx size=1 isValid=true] [FAIRSpecNMRData 193 id=38i-H.jdx size=1 isValid=true] [FAIRSpecNMRData 194 id=38i-B.jdx size=1 isValid=true] [FAIRSpecNMRData 195 id=37d-H.jdx size=1 isValid=true] [FAIRSpecNMRData 196 id=37d-F.jdx size=1 isValid=true] [FAIRSpecNMRData 197 id=37d-B.jdx size=1 isValid=true] [FAIRSpecNMRData 198 id=37d-C.jdx size=1 isValid=true] [FAIRSpecNMRData 199 id=38g-F.jdx size=1 isValid=true] [FAIRSpecNMRData 200 id=38g-H.jdx size=1 isValid=true] [FAIRSpecNMRData 201 id=38g-B.jdx size=1 isValid=true] [FAIRSpecNMRData 202 id=37c-H.jdx size=1 isValid=true] [FAIRSpecNMRData 203 id=37c-C.jdx size=1 isValid=true] [FAIRSpecNMRData 204 id=37c-B.jdx size=1 isValid=true] [FAIRSpecNMRData 205 id=24-C.jdx size=1 isValid=true] [FAIRSpecNMRData 206 id=24-H.jdx size=1 isValid=true] [FAIRSpecNMRData 207 id=23-C.jdx size=1 isValid=true] [FAIRSpecNMRData 208 id=23-H.jdx size=1 isValid=true] [FAIRSpecNMRData 209 id=4-C.jdx size=1 isValid=true] [FAIRSpecNMRData 210 id=4-F.jdx size=1 isValid=true] [FAIRSpecNMRData 211 id=4-H.jdx size=1 isValid=true] [FAIRSpecNMRData 212 id=15-C.jdx size=1 isValid=true] [FAIRSpecNMRData 213 id=3-C.jdx size=1 isValid=true] [FAIRSpecNMRData 214 id=3-H.jdx size=1 isValid=true] [FAIRSpecNMRData 215 id=12-C.jdx size=1 isValid=true] [FAIRSpecNMRData 216 id=12-H.jdx size=1 isValid=true] [FAIRSpecNMRData 217 id=37b-C.jdx size=1 isValid=true] [FAIRSpecNMRData 218 id=37b-B.jdx size=1 isValid=true] [FAIRSpecNMRData 219 id=37b-H.jdx size=1 isValid=true] [FAIRSpecNMRData 220 id=37b-F.jdx size=1 isValid=true] [FAIRSpecNMRData 221 id=38f-B.jdx size=1 isValid=true] [FAIRSpecNMRData 222 id=38f-H.jdx size=1 isValid=true] [FAIRSpecNMRData 223 id=38a-C.jdx size=1 isValid=true] [FAIRSpecNMRData 224 id=38a-B.jdx size=1 isValid=true] [FAIRSpecNMRData 225 id=38a-H.jdx size=1 isValid=true] [FAIRSpecNMRData 226 id=37e-B.jdx size=1 isValid=true] [FAIRSpecNMRData 227 id=37eC.jdx size=1 isValid=true] [FAIRSpecNMRData 228 id=37e-H.jdx size=1 isValid=true] [FAIRSpecNMRData 229 id=38h-B.jdx size=1 isValid=true] [FAIRSpecNMRData 230 id=38h-H.jdx size=1 isValid=true] [FAIRSpecNMRData 231 id=38h-F.jdx size=1 isValid=true] [FAIRSpecNMRData 232 id=13-H.jdx size=1 isValid=true] [FAIRSpecNMRData 233 id=13-C.jdx size=1 isValid=true] [FAIRSpecNMRData 234 id=5-H.jdx size=1 isValid=true] [FAIRSpecNMRData 235 id=5-F.jdx size=1 isValid=true] [FAIRSpecNMRData 236 id=5-C.jdx size=1 isValid=true] [FAIRSpecNMRData 237 id=14-H.jdx size=1 isValid=true] [FAIRSpecNMRData 238 id=14-C.jdx size=1 isValid=true] [FAIRSpecNMRData 239 id=22-F.jdx size=1 isValid=true] [FAIRSpecNMRData 240 id=22-H.jdx size=1 isValid=true] [FAIRSpecNMRData 241 id=22-C.jdx size=1 isValid=true] [FAIRSpecNMRData 242 id=25-H.jdx size=1 isValid=true] [FAIRSpecNMRData 243 id=25-C.jdx size=1 isValid=true] [FAIRSpecNMRData 244 id=32-H.zip size=2 isValid=true] [FAIRSpecNMRData 245 id=32-C.zip size=2 isValid=true] [FAIRSpecNMRData 246 id=35-H.zip size=2 isValid=true] [FAIRSpecNMRData 247 id=35-C.zip size=2 isValid=true] [FAIRSpecNMRData 248 id=34-C.zip size=2 isValid=true] [FAIRSpecNMRData 249 id=34-H.zip size=2 isValid=true] [FAIRSpecNMRData 250 id=33-C.zip size=2 isValid=true] [FAIRSpecNMRData 251 id=33-H.zip size=2 isValid=true] [FAIRSpecNMRData 252 id=20-C.zip size=2 isValid=true] [FAIRSpecNMRData 253 id=20-H.zip size=2 isValid=true] [FAIRSpecNMRData 254 id=18-C.zip size=2 isValid=true] [FAIRSpecNMRData 255 id=18-H.zip size=2 isValid=true] [FAIRSpecNMRData 256 id=18-F.zip size=2 isValid=true] [FAIRSpecNMRData 257 id=27-C.zip size=2 isValid=true] [FAIRSpecNMRData 258 id=27-H.zip size=2 isValid=true] [FAIRSpecNMRData 259 id=9-C.zip size=2 isValid=true] [FAIRSpecNMRData 260 id=9-H.zip size=2 isValid=true] [FAIRSpecNMRData 261 id=11-C.zip size=2 isValid=true] [FAIRSpecNMRData 262 id=11-H.zip size=2 isValid=true] [FAIRSpecNMRData 263 id=7-C.zip size=2 isValid=true] [FAIRSpecNMRData 264 id=7-H.zip size=2 isValid=true] [FAIRSpecNMRData 265 id=29-C.zip size=2 isValid=true] [FAIRSpecNMRData 266 id=29-H.zip size=2 isValid=true] [FAIRSpecNMRData 267 id=16-C.zip size=2 isValid=true] [FAIRSpecNMRData 268 id=16-H.zip size=2 isValid=true] [FAIRSpecNMRData 269 id=38j-F.zip size=2 isValid=true] [FAIRSpecNMRData 270 id=38j-H.zip size=2 isValid=true] [FAIRSpecNMRData 271 id=38j-B.zip size=2 isValid=true] [FAIRSpecNMRData 272 id=38d-H.zip size=2 isValid=true] [FAIRSpecNMRData 273 id=38d-B.zip size=2 isValid=true] [FAIRSpecNMRData 274 id=38d-C.zip size=2 isValid=true] [FAIRSpecNMRData 275 id=37g-H.zip size=2 isValid=true] [FAIRSpecNMRData 276 id=37g-B.zip size=3 isValid=true] [FAIRSpecNMRData 277 id=38c-H.zip size=2 isValid=true] [FAIRSpecNMRData 278 id=38c-B.zip size=3 isValid=true] [FAIRSpecNMRData 279 id=6-H.zip size=2 isValid=true] [FAIRSpecNMRData 280 id=6-C.zip size=2 isValid=true] [FAIRSpecNMRData 281 id=28-H.zip size=2 isValid=true] [FAIRSpecNMRData 282 id=28-C.zip size=2 isValid=true] [FAIRSpecNMRData 283 id=17-H.zip size=2 isValid=true] [FAIRSpecNMRData 284 id=17-C.zip size=2 isValid=true] [FAIRSpecNMRData 285 id=10-H.zip size=2 isValid=true] [FAIRSpecNMRData 286 id=10-C.zip size=2 isValid=true] [FAIRSpecNMRData 287 id=19-H.zip size=2 isValid=true] [FAIRSpecNMRData 288 id=19-C.zip size=2 isValid=true] [FAIRSpecNMRData 289 id=26-H.zip size=2 isValid=true] [FAIRSpecNMRData 290 id=26-C.zip size=2 isValid=true] [FAIRSpecNMRData 291 id=8-H.zip size=2 isValid=true] [FAIRSpecNMRData 292 id=8-C.zip size=2 isValid=true] [FAIRSpecNMRData 293 id=21-H.zip size=2 isValid=true] [FAIRSpecNMRData 294 id=21-C.zip size=2 isValid=true] [FAIRSpecNMRData 295 id=38b-C.zip size=2 isValid=true] [FAIRSpecNMRData 296 id=38b-B.zip size=2 isValid=true] [FAIRSpecNMRData 297 id=38b-H.zip size=2 isValid=true] [FAIRSpecNMRData 298 id=37f-B.zip size=3 isValid=true] [FAIRSpecNMRData 299 id=37f-C.zip size=2 isValid=true] [FAIRSpecNMRData 300 id=37f-F.zip size=3 isValid=true] [FAIRSpecNMRData 301 id=37a-C.zip size=2 isValid=true] [FAIRSpecNMRData 302 id=37a-B.zip size=3 isValid=true] [FAIRSpecNMRData 303 id=37a-H.zip size=2 isValid=true] [FAIRSpecNMRData 304 id=37a-F.zip size=2 isValid=true] [FAIRSpecNMRData 305 id=38e-B.zip size=2 isValid=true] [FAIRSpecNMRData 306 id=38e-H.zip size=2 isValid=true] [FAIRSpecNMRData 307 id=36-H.zip size=2 isValid=true] [FAIRSpecNMRData 308 id=36-C.zip size=2 isValid=true] [FAIRSpecNMRData 309 id=31-H.zip size=2 isValid=true] [FAIRSpecNMRData 310 id=31-C.zip size=2 isValid=true] [FAIRSpecNMRData 311 id=30-C.zip size=2 isValid=true] [FAIRSpecNMRData 312 id=30-1H.zip size=2 isValid=true] [FAIRSpecNMRData 313 id=38i-F.zip size=2 isValid=true] [FAIRSpecNMRData 314 id=38i-H.zip size=2 isValid=true] [FAIRSpecNMRData 315 id=38i-B.zip size=2 isValid=true] [FAIRSpecNMRData 316 id=37d-H.zip size=2 isValid=true] [FAIRSpecNMRData 317 id=37d-F.zip size=3 isValid=true] [FAIRSpecNMRData 318 id=37d-B.zip size=3 isValid=true] [FAIRSpecNMRData 319 id=37d-C.zip size=2 isValid=true] [FAIRSpecNMRData 320 id=38g-F.zip size=2 isValid=true] [FAIRSpecNMRData 321 id=38g-H.zip size=2 isValid=true] [FAIRSpecNMRData 322 id=38g-B.zip size=2 isValid=true] [FAIRSpecNMRData 323 id=37c-H.zip size=2 isValid=true] [FAIRSpecNMRData 324 id=37c-C.zip size=2 isValid=true] [FAIRSpecNMRData 325 id=37c-B.zip size=3 isValid=true] [FAIRSpecNMRData 326 id=24-C.zip size=2 isValid=true] [FAIRSpecNMRData 327 id=24-H.zip size=2 isValid=true] [FAIRSpecNMRData 328 id=23-C.zip size=2 isValid=true] [FAIRSpecNMRData 329 id=23-H.zip size=2 isValid=true] [FAIRSpecNMRData 330 id=4-C.zip size=2 isValid=true] [FAIRSpecNMRData 331 id=4-F.zip size=2 isValid=true] [FAIRSpecNMRData 332 id=4-H.zip size=2 isValid=true] [FAIRSpecNMRData 333 id=15-C.zip size=2 isValid=true] [FAIRSpecNMRData 334 id=15-H.zip size=2 isValid=true] [FAIRSpecNMRData 335 id=3-C.zip size=2 isValid=true] [FAIRSpecNMRData 336 id=3-H.zip size=2 isValid=true] [FAIRSpecNMRData 337 id=12-C.zip size=2 isValid=true] [FAIRSpecNMRData 338 id=12-H.zip size=2 isValid=true] [FAIRSpecNMRData 339 id=37b-C.zip size=3 isValid=true] [FAIRSpecNMRData 340 id=37b-B.zip size=3 isValid=true] [FAIRSpecNMRData 341 id=37b-H.zip size=2 isValid=true] [FAIRSpecNMRData 342 id=37b-F.zip size=3 isValid=true] [FAIRSpecNMRData 343 id=38f-B.zip size=2 isValid=true] [FAIRSpecNMRData 344 id=38f-H.zip size=2 isValid=true] [FAIRSpecNMRData 345 id=38a-C.zip size=2 isValid=true] [FAIRSpecNMRData 346 id=38a-B.zip size=3 isValid=true] [FAIRSpecNMRData 347 id=38a-H.zip size=2 isValid=true] [FAIRSpecNMRData 348 id=37e-B.zip size=2 isValid=true] [FAIRSpecNMRData 349 id=37e-C.zip size=2 isValid=true] [FAIRSpecNMRData 350 id=37e-H.zip size=2 isValid=true] [FAIRSpecNMRData 351 id=38h-B.zip size=2 isValid=true] [FAIRSpecNMRData 352 id=38h-H.zip size=2 isValid=true] [FAIRSpecNMRData 353 id=38h-F.zip size=2 isValid=true] [FAIRSpecNMRData 354 id=13-H.zip size=2 isValid=true] [FAIRSpecNMRData 355 id=13-C.zip size=2 isValid=true] [FAIRSpecNMRData 356 id=5-H.zip size=2 isValid=true] [FAIRSpecNMRData 357 id=5-F.zip size=3 isValid=true] [FAIRSpecNMRData 358 id=5-C.zip size=2 isValid=true] [FAIRSpecNMRData 359 id=14-H.zip size=2 isValid=true] [FAIRSpecNMRData 360 id=14-C.zip size=2 isValid=true] [FAIRSpecNMRData 361 id=22-F.zip size=2 isValid=true] [FAIRSpecNMRData 362 id=22-H.zip size=2 isValid=true] [FAIRSpecNMRData 363 id=22-C.zip size=2 isValid=true] [FAIRSpecNMRData 364 id=25-H.zip size=2 isValid=true] [FAIRSpecNMRData 365 id=25-C.zip size=2 isValid=true] [FAIRSpecNMRData 366 id=32-H.pdf size=1 isValid=true] [FAIRSpecNMRData 367 id=32-C.pdf size=1 isValid=true] [FAIRSpecNMRData 368 id=35-H.pdf size=1 isValid=true] [FAIRSpecNMRData 369 id=35-C.pdf size=1 isValid=true] [FAIRSpecNMRData 370 id=34-C.pdf size=1 isValid=true] [FAIRSpecNMRData 371 id=34-H.pdf size=1 isValid=true] [FAIRSpecNMRData 372 id=33-C.pdf size=1 isValid=true] [FAIRSpecNMRData 373 id=33-H.pdf size=1 isValid=true] [FAIRSpecNMRData 374 id=20-C.pdf size=1 isValid=true] [FAIRSpecNMRData 375 id=20-H.pdf size=1 isValid=true] [FAIRSpecNMRData 376 id=18-C.pdf size=1 isValid=true] [FAIRSpecNMRData 377 id=18-H.pdf size=1 isValid=true] [FAIRSpecNMRData 378 id=18-F.pdf size=1 isValid=true] [FAIRSpecNMRData 379 id=27-C.pdf size=1 isValid=true] [FAIRSpecNMRData 380 id=27-H.pdf size=1 isValid=true] [FAIRSpecNMRData 381 id=9-C.pdf size=1 isValid=true] [FAIRSpecNMRData 382 id=9-H.pdf size=1 isValid=true] [FAIRSpecNMRData 383 id=11-C.pdf size=1 isValid=true] [FAIRSpecNMRData 384 id=11-H.pdf size=1 isValid=true] [FAIRSpecNMRData 385 id=7-C.pdf size=1 isValid=true] [FAIRSpecNMRData 386 id=7-H.pdf size=1 isValid=true] [FAIRSpecNMRData 387 id=29-C.pdf size=1 isValid=true] [FAIRSpecNMRData 388 id=29-H.pdf size=1 isValid=true] [FAIRSpecNMRData 389 id=16-C.pdf size=1 isValid=true] [FAIRSpecNMRData 390 id=16-H.pdf size=1 isValid=true] [FAIRSpecNMRData 391 id=38j-F.pdf size=1 isValid=true] [FAIRSpecNMRData 392 id=38j-H.pdf size=1 isValid=true] [FAIRSpecNMRData 393 id=38j-B.pdf size=1 isValid=true] [FAIRSpecNMRData 394 id=38d-H.pdf size=1 isValid=true] [FAIRSpecNMRData 395 id=38d-B.pdf size=1 isValid=true] [FAIRSpecNMRData 396 id=38d-C.pdf size=1 isValid=true] [FAIRSpecNMRData 397 id=37g-H.pdf size=1 isValid=true] [FAIRSpecNMRData 398 id=37g-B.pdf size=1 isValid=true] [FAIRSpecNMRData 399 id=38c-H.pdf size=1 isValid=true] [FAIRSpecNMRData 400 id=38c-B.pdf size=1 isValid=true] [FAIRSpecNMRData 401 id=6-H.pdf size=1 isValid=true] [FAIRSpecNMRData 402 id=6-C.pdf size=1 isValid=true] [FAIRSpecNMRData 403 id=28-H.pdf size=1 isValid=true] [FAIRSpecNMRData 404 id=28-C.pdf size=1 isValid=true] [FAIRSpecNMRData 405 id=17-H.pdf size=1 isValid=true] [FAIRSpecNMRData 406 id=17-C.pdf size=1 isValid=true] [FAIRSpecNMRData 407 id=10-H.pdf size=1 isValid=true] [FAIRSpecNMRData 408 id=10-C.pdf size=1 isValid=true] [FAIRSpecNMRData 409 id=19-H.pdf size=1 isValid=true] [FAIRSpecNMRData 410 id=19-C.pdf size=1 isValid=true] [FAIRSpecNMRData 411 id=26-H.pdf size=1 isValid=true] [FAIRSpecNMRData 412 id=26-C.pdf size=1 isValid=true] [FAIRSpecNMRData 413 id=8-H.pdf size=1 isValid=true] [FAIRSpecNMRData 414 id=8-C.pdf size=1 isValid=true] [FAIRSpecNMRData 415 id=21-H.pdf size=1 isValid=true] [FAIRSpecNMRData 416 id=21-C.pdf size=1 isValid=true] [FAIRSpecNMRData 417 id=38b-C.pdf size=1 isValid=true] [FAIRSpecNMRData 418 id=38b-B.pdf size=1 isValid=true] [FAIRSpecNMRData 419 id=38b-H.pdf size=1 isValid=true] [FAIRSpecNMRData 420 id=37f-B.pdf size=1 isValid=true] [FAIRSpecNMRData 421 id=37f-C.pdf size=1 isValid=true] [FAIRSpecNMRData 422 id=37f-F.pdf size=1 isValid=true] [FAIRSpecNMRData 423 id=37a-C.pdf size=1 isValid=true] [FAIRSpecNMRData 424 id=37a-B.pdf size=1 isValid=true] [FAIRSpecNMRData 425 id=37a-H.pdf size=1 isValid=true] [FAIRSpecNMRData 426 id=37a-F.pdf size=1 isValid=true] [FAIRSpecNMRData 427 id=38e-B.pdf size=1 isValid=true] [FAIRSpecNMRData 428 id=38e-H.pdf size=1 isValid=true] [FAIRSpecNMRData 429 id=36-H.pdf size=1 isValid=true] [FAIRSpecNMRData 430 id=36-C.pdf size=1 isValid=true] [FAIRSpecNMRData 431 id=31-H.pdf size=1 isValid=true] [FAIRSpecNMRData 432 id=31-C.pdf size=1 isValid=true] [FAIRSpecNMRData 433 id=30-C.pdf size=1 isValid=true] [FAIRSpecNMRData 434 id=30-1H.pdf size=1 isValid=true] [FAIRSpecNMRData 435 id=38i-F.pdf size=1 isValid=true] [FAIRSpecNMRData 436 id=38i-H.pdf size=1 isValid=true] [FAIRSpecNMRData 437 id=38i-B.pdf size=1 isValid=true] [FAIRSpecNMRData 438 id=37d-H.pdf size=1 isValid=true] [FAIRSpecNMRData 439 id=37d-F.pdf size=1 isValid=true] [FAIRSpecNMRData 440 id=37d-B.pdf size=1 isValid=true] [FAIRSpecNMRData 441 id=37d-C.pdf size=1 isValid=true] [FAIRSpecNMRData 442 id=38g-F.pdf size=1 isValid=true] [FAIRSpecNMRData 443 id=38g-H.pdf size=1 isValid=true] [FAIRSpecNMRData 444 id=38g-B.pdf size=1 isValid=true] [FAIRSpecNMRData 445 id=37c-H.pdf size=1 isValid=true] [FAIRSpecNMRData 446 id=37c-C.pdf size=1 isValid=true] [FAIRSpecNMRData 447 id=37c-B.pdf size=1 isValid=true] [FAIRSpecNMRData 448 id=24-C.pdf size=1 isValid=true] [FAIRSpecNMRData 449 id=24-H.pdf size=1 isValid=true] [FAIRSpecNMRData 450 id=23-C.pdf size=1 isValid=true] [FAIRSpecNMRData 451 id=23-H.pdf size=1 isValid=true] [FAIRSpecNMRData 452 id=4-C.pdf size=1 isValid=true] [FAIRSpecNMRData 453 id=4-F.pdf size=1 isValid=true] [FAIRSpecNMRData 454 id=4-H.pdf size=1 isValid=true] [FAIRSpecNMRData 455 id=15-C.pdf size=1 isValid=true] [FAIRSpecNMRData 456 id=15-H.pdf size=1 isValid=true] [FAIRSpecNMRData 457 id=3-C.pdf size=1 isValid=true] [FAIRSpecNMRData 458 id=3-1H.pdf size=1 isValid=true] [FAIRSpecNMRData 459 id=12-C.pdf size=1 isValid=true] [FAIRSpecNMRData 460 id=12-H.pdf size=1 isValid=true] [FAIRSpecNMRData 461 id=37b-C.pdf size=1 isValid=true] [FAIRSpecNMRData 462 id=37b-B.pdf size=1 isValid=true] [FAIRSpecNMRData 463 id=37b-H.pdf size=1 isValid=true] [FAIRSpecNMRData 464 id=37b-F.pdf size=1 isValid=true] [FAIRSpecNMRData 465 id=38f-B.pdf size=1 isValid=true] [FAIRSpecNMRData 466 id=38f-H.pdf size=1 isValid=true] [FAIRSpecNMRData 467 id=38a-C.pdf size=1 isValid=true] [FAIRSpecNMRData 468 id=38a-B.pdf size=1 isValid=true] [FAIRSpecNMRData 469 id=38a-H.pdf size=1 isValid=true] [FAIRSpecNMRData 470 id=37e-B.pdf size=1 isValid=true] [FAIRSpecNMRData 471 id=37e-C.pdf size=1 isValid=true] [FAIRSpecNMRData 472 id=37e-H.pdf size=1 isValid=true] [FAIRSpecNMRData 473 id=38h-B.pdf size=1 isValid=true] [FAIRSpecNMRData 474 id=38h-H.pdf size=1 isValid=true] [FAIRSpecNMRData 475 id=38h-F.pdf size=1 isValid=true] [FAIRSpecNMRData 476 id=13-H.pdf size=1 isValid=true] [FAIRSpecNMRData 477 id=13-C.pdf size=1 isValid=true] [FAIRSpecNMRData 478 id=5-H.pdf size=1 isValid=true] [FAIRSpecNMRData 479 id=5-F.pdf size=1 isValid=true] [FAIRSpecNMRData 480 id=5-C.pdf size=1 isValid=true] [FAIRSpecNMRData 481 id=14-H.pdf size=1 isValid=true] [FAIRSpecNMRData 482 id=14-C.pdf size=1 isValid=true] [FAIRSpecNMRData 483 id=22-F.pdf size=1 isValid=true] [FAIRSpecNMRData 484 id=22-H.pdf size=1 isValid=true] [FAIRSpecNMRData 485 id=22-C.pdf size=1 isValid=true] [FAIRSpecNMRData 486 id=25-H.pdf size=1 isValid=true] [FAIRSpecNMRData 487 id=25-C.pdf size=1 isValid=true] ## 488 spectra [FAIRSpecCompoundAssociation 9 id=32 size=2 isValid=true [[0], [0, 1, 122, 123, 244, 245, 366, 367]] ] [FAIRSpecCompoundAssociation 13 id=35 size=2 isValid=true [[1], [2, 3, 124, 125, 246, 247, 368, 369]] ] [FAIRSpecCompoundAssociation 17 id=34 size=2 isValid=true [[2], [4, 5, 126, 127, 248, 249, 370, 371]] ] [FAIRSpecCompoundAssociation 21 id=33 size=2 isValid=true [[3], [6, 7, 128, 129, 250, 251, 372, 373]] ] [FAIRSpecCompoundAssociation 25 id=20 size=2 isValid=true [[4], [8, 9, 130, 131, 252, 253, 374, 375]] ] [FAIRSpecCompoundAssociation 29 id=18 size=2 isValid=true [[5], [10, 11, 12, 132, 133, 134, 254, 255, 256, 376, 377, 378]] ] [FAIRSpecCompoundAssociation 33 id=27 size=2 isValid=true [[6], [13, 14, 135, 136, 257, 258, 379, 380]] ] [FAIRSpecCompoundAssociation 37 id=9 size=2 isValid=true [[7], [15, 16, 137, 138, 259, 260, 381, 382]] ] [FAIRSpecCompoundAssociation 41 id=11 size=2 isValid=true [[8], [17, 18, 139, 140, 261, 262, 383, 384]] ] [FAIRSpecCompoundAssociation 45 id=7 size=2 isValid=true [[9], [19, 20, 141, 142, 143, 263, 264, 385, 386]] ] [FAIRSpecCompoundAssociation 49 id=29 size=2 isValid=true [[10], [21, 22, 144, 145, 265, 266, 387, 388]] ] [FAIRSpecCompoundAssociation 53 id=16 size=2 isValid=true [[11], [23, 24, 146, 147, 267, 268, 389, 390]] ] [FAIRSpecCompoundAssociation 57 id=38j size=2 isValid=true [[12], [25, 26, 27, 148, 149, 150, 269, 270, 271, 391, 392, 393]] ] [FAIRSpecCompoundAssociation 61 id=38d size=2 isValid=true [[13], [28, 29, 30, 151, 152, 153, 272, 273, 274, 394, 395, 396]] ] [FAIRSpecCompoundAssociation 65 id=37g size=2 isValid=true [[14], [31, 32, 154, 155, 275, 276, 397, 398]] ] [FAIRSpecCompoundAssociation 69 id=38c size=2 isValid=true [[15], [33, 34, 156, 157, 277, 278, 399, 400]] ] [FAIRSpecCompoundAssociation 73 id=6 size=2 isValid=true [[16], [35, 36, 158, 159, 279, 280, 401, 402]] ] [FAIRSpecCompoundAssociation 77 id=28 size=2 isValid=true [[17], [37, 38, 160, 161, 281, 282, 403, 404]] ] [FAIRSpecCompoundAssociation 81 id=17 size=2 isValid=true [[18], [39, 40, 162, 163, 283, 284, 405, 406]] ] [FAIRSpecCompoundAssociation 85 id=10 size=2 isValid=true [[19], [41, 42, 164, 165, 285, 286, 407, 408]] ] [FAIRSpecCompoundAssociation 89 id=19 size=2 isValid=true [[20, 5], [43, 44, 166, 167, 287, 288, 409, 410]] ] [FAIRSpecCompoundAssociation 93 id=26 size=2 isValid=true [[21], [45, 46, 168, 169, 289, 290, 411, 412]] ] [FAIRSpecCompoundAssociation 97 id=8 size=2 isValid=true [[22], [47, 48, 170, 171, 291, 292, 413, 414]] ] [FAIRSpecCompoundAssociation 101 id=21 size=2 isValid=true [[23], [49, 50, 172, 173, 293, 294, 415, 416]] ] [FAIRSpecCompoundAssociation 105 id=38b size=2 isValid=true [[24], [51, 52, 53, 174, 175, 176, 295, 296, 297, 417, 418, 419]] ] [FAIRSpecCompoundAssociation 109 id=37f size=2 isValid=true [[25, 51], [54, 55, 56, 177, 178, 179, 298, 299, 300, 420, 421, 422]] ] [FAIRSpecCompoundAssociation 113 id=37a size=2 isValid=true [[26, 52], [57, 58, 59, 60, 180, 181, 182, 183, 301, 302, 303, 304, 423, 424, 425, 426]] ] [FAIRSpecCompoundAssociation 117 id=38e size=2 isValid=true [[27], [61, 62, 184, 185, 305, 306, 427, 428]] ] [FAIRSpecCompoundAssociation 121 id=36 size=2 isValid=true [[28], [63, 64, 186, 187, 307, 308, 429, 430]] ] [FAIRSpecCompoundAssociation 125 id=31 size=2 isValid=true [[29], [65, 66, 188, 189, 309, 310, 431, 432]] ] [FAIRSpecCompoundAssociation 129 id=30 size=2 isValid=true [[30], [67, 68, 190, 191, 311, 312, 433, 434]] ] [FAIRSpecCompoundAssociation 133 id=38i size=2 isValid=true [[31], [69, 70, 71, 192, 193, 194, 313, 314, 315, 435, 436, 437]] ] [FAIRSpecCompoundAssociation 137 id=37d size=2 isValid=true [[32], [72, 73, 74, 75, 195, 196, 197, 198, 316, 317, 318, 319, 438, 439, 440, 441]] ] [FAIRSpecCompoundAssociation 141 id=38g size=2 isValid=true [[33], [76, 77, 78, 199, 200, 201, 320, 321, 322, 442, 443, 444]] ] [FAIRSpecCompoundAssociation 145 id=37c size=2 isValid=true [[34], [79, 80, 81, 202, 203, 204, 323, 324, 325, 445, 446, 447]] ] [FAIRSpecCompoundAssociation 149 id=24 size=2 isValid=true [[35], [82, 83, 205, 206, 326, 327, 448, 449]] ] [FAIRSpecCompoundAssociation 153 id=23 size=2 isValid=true [[36], [84, 85, 207, 208, 328, 329, 450, 451]] ] [FAIRSpecCompoundAssociation 157 id=4 size=2 isValid=true [[37], [86, 87, 88, 209, 210, 211, 330, 331, 332, 452, 453, 454]] ] [FAIRSpecCompoundAssociation 161 id=15 size=2 isValid=true [[38], [89, 90, 212, 333, 334, 455, 456]] ] [FAIRSpecCompoundAssociation 165 id=3 size=2 isValid=true [[39], [91, 92, 213, 214, 335, 336, 457, 458]] ] [FAIRSpecCompoundAssociation 169 id=12 size=2 isValid=true [[40], [93, 94, 215, 216, 337, 338, 459, 460]] ] [FAIRSpecCompoundAssociation 173 id=37b size=2 isValid=true [[41], [95, 96, 97, 98, 217, 218, 219, 220, 339, 340, 341, 342, 461, 462, 463, 464]] ] [FAIRSpecCompoundAssociation 177 id=38f size=2 isValid=true [[42], [99, 100, 221, 222, 343, 344, 465, 466]] ] [FAIRSpecCompoundAssociation 181 id=38a size=2 isValid=true [[43], [101, 102, 103, 223, 224, 225, 345, 346, 347, 467, 468, 469]] ] [FAIRSpecCompoundAssociation 185 id=37e size=2 isValid=true [[44], [104, 105, 106, 226, 227, 228, 348, 349, 350, 470, 471, 472]] ] [FAIRSpecCompoundAssociation 189 id=38h size=2 isValid=true [[45], [107, 108, 109, 229, 230, 231, 351, 352, 353, 473, 474, 475]] ] [FAIRSpecCompoundAssociation 193 id=13 size=2 isValid=true [[46], [110, 111, 232, 233, 354, 355, 476, 477]] ] [FAIRSpecCompoundAssociation 197 id=5 size=2 isValid=true [[47], [112, 113, 114, 234, 235, 236, 356, 357, 358, 478, 479, 480]] ] [FAIRSpecCompoundAssociation 201 id=14 size=2 isValid=true [[48], [115, 116, 237, 238, 359, 360, 481, 482]] ] [FAIRSpecCompoundAssociation 205 id=22 size=2 isValid=true [[49], [117, 118, 119, 239, 240, 241, 361, 362, 363, 483, 484, 485]] ] [FAIRSpecCompoundAssociation 209 id=25 size=2 isValid=true [[50], [120, 121, 242, 243, 364, 365, 486, 487]] ] ## 51 compounds !FAIRSpecExtractionHelper.dumpSummary version 0.0.5-alpha+2024.11.04 !Extractor.extractAndCreateFindingAid serializing... created /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/IFD.findingaid.json FAIRSpecFindingAidHelper creating /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/IFD.collection.zip !Extractor serialization done 38 13803 25 ms 1123756 bytes PageCreator creating /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/assets/FAIRSpec.css PageCreator creating /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/assets/FAIRSpec-config.js PageCreator creating /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/assets/FAIRSpec-get.js PageCreator creating /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/assets/FAIRSpec-gui.js PageCreator creating /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/assets/FAIRSpec-jmol.js PageCreator creating /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/_IFD_config.js PageCreator creating /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/_IFD_findingaids.js PageCreator creating /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/index.htm PageCreater created 8 files in /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew PageCreator could not launch /Users/hrzepa/Downloads/IUPAC-FAIRSpec-main/siteNew/index.htm !Extractor extracted 944 files (323481437 bytes); ignored 18 files (3258 bytes); rejected 246 files (1070656 bytes) !Extractor.runExtraction time/sec=135.881 ! DefaultStructureHelper WARNING: SMILES could not be created for 38j/38j-F/38j.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38j/38j-H/38j.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38j/38j.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38j/38j-B/38j.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38d/38d-H/38d.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38d/38d.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38d/38d-B/38d.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38d/38d-C/38d.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38c/38c.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38c/38c-H/38c.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38c/38c-B/38c.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38f/38f-B/38f.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38f/38f.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38f/38f-H/38f.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38h/38h-B/38h.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38h/38h.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38h/38h-H/38h.cdxml MF=null ! DefaultStructureHelper WARNING: SMILES could not be created for 38h/38h-F/38h.cdxml MF=null !Extractor.runExtraction flags stopOnAnyFailure = true debugging = false readOnly = false debugReadOnly = false allowNoPubInfo = false noLandingPage = false noLaunch = false skipPubInfo = false localSourceArchive = null targetDir = null createZippedCollection = true IFD version 0.0.5-alpha+2024.11.04 !Extractor done total=1 failed=0 errors=0 warnings=18 Henrys-2019-iMac1:IUPAC-FAIRSpec-main hrzepa$