biopax-level3ChemicalStructure140021

Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure140021

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Predicate	Object
rdf:type	biopax3:ChemicalStructure
biopax3:structureData	<cml> <molecule id="ADENOSINE5TRIPHOSPHO5ADENOSINE" title="5',5'''-diadenosine triphosphate" formalCharge="-3" dictRef="dictADENOSINE5TRIPHOSPHO5ADENOSINE"> <atomArray> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom1" elementType="N" x2="0.0" y2="-16501.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom2" elementType="N" x2="173890.0" y2="-21618.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom3" elementType="O" x2="71276.0" y2="-27387.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom4" elementType="O" x2="104268.0" y2="-27387.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom5" elementType="O" x2="87767.0" y2="-27387.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom6" elementType="O" x2="50485.0" y2="-3960.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom7" elementType="O" x2="119611.0" y2="-5448.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom8" elementType="O" x2="32670.0" y2="-4125.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom9" elementType="O" x2="136773.0" y2="0.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom10" elementType="O" x2="71276.0" y2="-10887.0" formalCharge="-1"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom11" elementType="O" x2="104268.0" y2="-10887.0" formalCharge="-1"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom12" elementType="O" x2="87767.0" y2="-10887.0" formalCharge="-1"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom13" elementType="C" x2="16170.0" y2="-1819.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom14" elementType="C" x2="163003.0" y2="-2646.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom15" elementType="C" x2="22932.0" y2="-28215.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom16" elementType="C" x2="148486.0" y2="-25743.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom17" elementType="C" x2="55602.0" y2="-22601.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom18" elementType="C" x2="119611.0" y2="-23428.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom19" elementType="N" x2="8581.0" y2="-5117.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom20" elementType="N" x2="169269.0" y2="-8085.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom21" elementType="N" x2="22766.0" y2="-6771.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom22" elementType="N" x2="155249.0" y2="-5448.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom23" elementType="N" x2="14847.0" y2="-26395.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom24" elementType="N" x2="156728.0" y2="-26561.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom25" elementType="O" x2="63026.0" y2="-19137.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom26" elementType="O" x2="112518.0" y2="-19137.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom27" elementType="O" x2="41738.0" y2="-23428.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom28" elementType="O" x2="134127.0" y2="-21122.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom29" elementType="O" x2="79517.0" y2="-19137.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom30" elementType="O" x2="96018.0" y2="-19137.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom31" elementType="C" x2="7589.0" y2="-13202.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom32" elementType="C" x2="167624.0" y2="-16170.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom33" elementType="C" x2="14185.0" y2="-18154.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom34" elementType="C" x2="159870.0" y2="-18972.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom35" elementType="C" x2="21774.0" y2="-15012.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom36" elementType="C" x2="153595.0" y2="-13533.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom37" elementType="C" x2="45698.0" y2="-10731.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom38" elementType="C" x2="126373.0" y2="-10400.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom39" elementType="C" x2="37448.0" y2="-10731.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom40" elementType="C" x2="134127.0" y2="-7920.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom41" elementType="C" x2="48344.0" y2="-18485.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom42" elementType="C" x2="126208.0" y2="-18641.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom43" elementType="C" x2="34976.0" y2="-18641.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom44" elementType="C" x2="138914.0" y2="-14525.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom45" elementType="N" x2="27223.0" y2="-21122.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom46" elementType="N" x2="146668.0" y2="-17823.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom47" elementType="P" x2="71276.0" y2="-19137.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom48" elementType="P" x2="104268.0" y2="-19137.0"/> <atom id="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom49" elementType="P" x2="87767.0" y2="-19137.0"/> </atomArray> <bondArray> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond1" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom44 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom46" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond2" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom43 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom45" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond3" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom40 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom44" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond4" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom39 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom43" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond5" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom38 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom42" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond6" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom38 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom40" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond7" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom37 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom41" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond8" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom37 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom39" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond9" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom46 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom36" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond10" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom35 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom45" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond11" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom36 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom34" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond12" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom33 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom35" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond13" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom34 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom32" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond14" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom31 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom33" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond15" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom30 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom49" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond16" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom30 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom48" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond17" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom29 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom49" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond18" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom29 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom47" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond19" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom28 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom44" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond20" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom28 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom42" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond21" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom27 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom43" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond22" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom27 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom41" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond23" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom26 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom48" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond24" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom25 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom47" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond25" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom34 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom24" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond26" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom23 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom33" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond27" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom22 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom36" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond28" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom35 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom21" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond29" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom32 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom20" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond30" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom19 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom31" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond31" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom42 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom18" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond32" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom18 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom26" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond33" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom41 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom17" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond34" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom17 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom25" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond35" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom16 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom46" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond36" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom24 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom16" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond37" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom15 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom45" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond38" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom15 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom23" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond39" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom14 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom22" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond40" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom20 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom14" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond41" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom21 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom13" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond42" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom13 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom19" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond43" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom12 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom49" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond44" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom11 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom48" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond45" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom10 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom47" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond46" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom40 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom9" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond47" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom39 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom8" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond48" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom38 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom7" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond49" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom37 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom6" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond50" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom5 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom49" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond51" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom4 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom48" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond52" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom3 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom47" order="2"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond53" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom2 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom32" order="1"/> <bond id="ADENOSINE5TRIPHOSPHO5ADENOSINE-bond54" atomRefs="ADENOSINE5TRIPHOSPHO5ADENOSINE-atom1 ADENOSINE5TRIPHOSPHO5ADENOSINE-atom31" order="1"/> </bondArray> <formula concise="H 24 P 3 C 20 O 16 N 10"/> <float title="molecularWeight" units="g/mol">753.388</float> <string title="smiles">C1(N=C(N)C2(N=CN(C(N=1)=2)C6(OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC3(OC(C(O)C(O)3)N5(C=NC4(C(N)=NC=NC=45))))C(O)C(O)6)))</string> </molecule> </cml>
biopax3:structureFormat	CML