<atom id="Chondroitin-sulfate-disaccharides-atom1" elementType="O" x2="-22568.0" y2="-50827.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom2" elementType="C" x2="-29713.0" y2="-46702.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom3" elementType="C" x2="-29713.0" y2="-38452.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom4" elementType="C" x2="-22568.0" y2="-34327.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom5" elementType="C" x2="-15424.0" y2="-38452.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom6" elementType="C" x2="-15424.0" y2="-46702.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom7" elementType="O" x2="-22568.0" y2="-22820.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom8" elementType="C" x2="-31892.0" y2="-13845.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom9" elementType="O" x2="-39036.0" y2="-17970.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom10" elementType="C" x2="-46181.0" y2="-13845.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom11" elementType="C" x2="-46181.0" y2="-5595.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom12" elementType="C" x2="-39036.0" y2="-1470.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom13" elementType="C" x2="-31892.0" y2="-5595.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom14" elementType="O" x2="-8279.0" y2="-50827.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom15" elementType="N" x2="-8279.0" y2="-34327.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom16" elementType="O" x2="-24747.0" y2="-1470.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom17" elementType="O" x2="-53326.0" y2="-1470.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom18" elementType="C" x2="-53326.0" y2="-17970.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom19" elementType="O" x2="-39036.0" y2="6780.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom20" elementType="O" x2="-36858.0" y2="-34327.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom21" elementType="C" x2="-36858.0" y2="-50827.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom22" elementType="O" x2="-36858.0" y2="-59077.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom23" elementType="O" x2="-53326.0" y2="-26220.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom24" elementType="O" x2="-60471.0" y2="-13845.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom25" elementType="C" x2="-8279.0" y2="-26077.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom26" elementType="O" x2="-15424.0" y2="-21952.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom27" elementType="C" x2="-1134.0" y2="-21952.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom28" elementType="S" x2="-16497.0" y2="-1470.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom29" elementType="O" x2="-8247.0" y2="-1470.0" formalCharge="-1"/> <atom id="Chondroitin-sulfate-disaccharides-atom30" elementType="O" x2="-16497.0" y2="-9720.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom31" elementType="O" x2="-16497.0" y2="6780.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom32" elementType="S" x2="-45108.0" y2="-34327.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom33" elementType="O" x2="-53358.0" y2="-34327.0" formalCharge="-1"/> <atom id="Chondroitin-sulfate-disaccharides-atom34" elementType="O" x2="-45108.0" y2="-42577.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom35" elementType="O" x2="-45108.0" y2="-26077.0"/> <bond id="Chondroitin-sulfate-disaccharides-bond1" atomRefs="Chondroitin-sulfate-disaccharides-atom1 Chondroitin-sulfate-disaccharides-atom2" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond2" atomRefs="Chondroitin-sulfate-disaccharides-atom2 Chondroitin-sulfate-disaccharides-atom3" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond3" atomRefs="Chondroitin-sulfate-disaccharides-atom3 Chondroitin-sulfate-disaccharides-atom4" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond4" atomRefs="Chondroitin-sulfate-disaccharides-atom4 Chondroitin-sulfate-disaccharides-atom5" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond5" atomRefs="Chondroitin-sulfate-disaccharides-atom5 Chondroitin-sulfate-disaccharides-atom6" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond6" atomRefs="Chondroitin-sulfate-disaccharides-atom1 Chondroitin-sulfate-disaccharides-atom6" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond7" atomRefs="Chondroitin-sulfate-disaccharides-atom4 Chondroitin-sulfate-disaccharides-atom7" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond8" atomRefs="Chondroitin-sulfate-disaccharides-atom8 Chondroitin-sulfate-disaccharides-atom7" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond9" atomRefs="Chondroitin-sulfate-disaccharides-atom13 Chondroitin-sulfate-disaccharides-atom8" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond10" atomRefs="Chondroitin-sulfate-disaccharides-atom9 Chondroitin-sulfate-disaccharides-atom8" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond11" atomRefs="Chondroitin-sulfate-disaccharides-atom9 Chondroitin-sulfate-disaccharides-atom10" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond12" atomRefs="Chondroitin-sulfate-disaccharides-atom10 Chondroitin-sulfate-disaccharides-atom11" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond13" atomRefs="Chondroitin-sulfate-disaccharides-atom11 Chondroitin-sulfate-disaccharides-atom12" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond14" atomRefs="Chondroitin-sulfate-disaccharides-atom12 Chondroitin-sulfate-disaccharides-atom13" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond15" atomRefs="Chondroitin-sulfate-disaccharides-atom6 Chondroitin-sulfate-disaccharides-atom14" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond16" atomRefs="Chondroitin-sulfate-disaccharides-atom5 Chondroitin-sulfate-disaccharides-atom15" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond17" atomRefs="Chondroitin-sulfate-disaccharides-atom13 Chondroitin-sulfate-disaccharides-atom16" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond18" atomRefs="Chondroitin-sulfate-disaccharides-atom11 Chondroitin-sulfate-disaccharides-atom17" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond19" atomRefs="Chondroitin-sulfate-disaccharides-atom10 Chondroitin-sulfate-disaccharides-atom18" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond20" atomRefs="Chondroitin-sulfate-disaccharides-atom12 Chondroitin-sulfate-disaccharides-atom19" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond21" atomRefs="Chondroitin-sulfate-disaccharides-atom3 Chondroitin-sulfate-disaccharides-atom20" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond22" atomRefs="Chondroitin-sulfate-disaccharides-atom2 Chondroitin-sulfate-disaccharides-atom21" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond23" atomRefs="Chondroitin-sulfate-disaccharides-atom21 Chondroitin-sulfate-disaccharides-atom22" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond24" atomRefs="Chondroitin-sulfate-disaccharides-atom18 Chondroitin-sulfate-disaccharides-atom23" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond25" atomRefs="Chondroitin-sulfate-disaccharides-atom18 Chondroitin-sulfate-disaccharides-atom24" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond26" atomRefs="Chondroitin-sulfate-disaccharides-atom15 Chondroitin-sulfate-disaccharides-atom25" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond27" atomRefs="Chondroitin-sulfate-disaccharides-atom25 Chondroitin-sulfate-disaccharides-atom26" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond28" atomRefs="Chondroitin-sulfate-disaccharides-atom25 Chondroitin-sulfate-disaccharides-atom27" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond29" atomRefs="Chondroitin-sulfate-disaccharides-atom16 Chondroitin-sulfate-disaccharides-atom28" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond30" atomRefs="Chondroitin-sulfate-disaccharides-atom28 Chondroitin-sulfate-disaccharides-atom29" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond31" atomRefs="Chondroitin-sulfate-disaccharides-atom28 Chondroitin-sulfate-disaccharides-atom30" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond32" atomRefs="Chondroitin-sulfate-disaccharides-atom28 Chondroitin-sulfate-disaccharides-atom31" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond33" atomRefs="Chondroitin-sulfate-disaccharides-atom20 Chondroitin-sulfate-disaccharides-atom32" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond34" atomRefs="Chondroitin-sulfate-disaccharides-atom32 Chondroitin-sulfate-disaccharides-atom33" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond35" atomRefs="Chondroitin-sulfate-disaccharides-atom32 Chondroitin-sulfate-disaccharides-atom34" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond36" atomRefs="Chondroitin-sulfate-disaccharides-atom32 Chondroitin-sulfate-disaccharides-atom35" order="2"/> <formula concise="H 21 S 2 N 1 C 14 O 18"/> 555.436 C(O)(=O)C1(C(O)C(O)C(OS(=O)(=O)[O-])C(O1)OC2(C(NC(C)=O)C(O)OC(CO)C(OS(=O)(=O)[O-])2))
<atom id="PICOLINATE-atom1" elementType="C" x2="56250.0" y2="52860.0"/> <atom id="PICOLINATE-atom2" elementType="C" x2="-10840.0" y2="4070.0"/> <atom id="PICOLINATE-atom3" elementType="N" x2="-84710.0" y2="35920.0"/> <atom id="PICOLINATE-atom4" elementType="O" x2="46760.0" y2="134180.0"/> <atom id="PICOLINATE-atom5" elementType="O" x2="130110.0" y2="21010.0" formalCharge="-1"/> <atom id="PICOLINATE-atom6" elementType="C" x2="-153150.0" y2="-11520.0"/> <atom id="PICOLINATE-atom7" elementType="C" x2="-2710.0" y2="-79290.0"/> <atom id="PICOLINATE-atom8" elementType="C" x2="-143670.0" y2="-92160.0"/> <atom id="PICOLINATE-atom9" elementType="C" x2="-68440.0" y2="-126050.0"/> <bond id="PICOLINATE-bond1" atomRefs="PICOLINATE-atom2 PICOLINATE-atom1" order="1"/> <bond id="PICOLINATE-bond2" atomRefs="PICOLINATE-atom3 PICOLINATE-atom2" order="2"/> <bond id="PICOLINATE-bond3" atomRefs="PICOLINATE-atom4 PICOLINATE-atom1" order="2"/> <bond id="PICOLINATE-bond4" atomRefs="PICOLINATE-atom5 PICOLINATE-atom1" order="1"/> <bond id="PICOLINATE-bond5" atomRefs="PICOLINATE-atom6 PICOLINATE-atom3" order="1"/> <bond id="PICOLINATE-bond6" atomRefs="PICOLINATE-atom2 PICOLINATE-atom7" order="1"/> <bond id="PICOLINATE-bond7" atomRefs="PICOLINATE-atom9 PICOLINATE-atom8" order="1"/> <bond id="PICOLINATE-bond8" atomRefs="PICOLINATE-atom7 PICOLINATE-atom9" order="2"/> <bond id="PICOLINATE-bond9" atomRefs="PICOLINATE-atom8 PICOLINATE-atom6" order="2"/> <formula concise="H 4 O 2 N 1 C 6"/> 122.103 C1(=CC=CC(=N1)C([O-])=O)
<cml> <molecule id="Phytoceramides" title="a phytoceramide" formalCharge="0"> <atomArray> <atom id="Phytoceramides-atom1" elementType="C" x2="-2564.0" y2="-615385.0"/> <atom id="Phytoceramides-atom2" elementType="N" x2="774359.0" y2="-807692.0"/> <atom id="Phytoceramides-atom3" elementType="C" x2="220513.0" y2="-615385.0"/> <atom id="Phytoceramides-atom4" elementType="O" x2="887180.0" y2="-1000000.0"/> <atom id="Phytoceramides-atom5" elementType="C" x2="441026.0" y2="-615385.0"/> <atom id="Phytoceramides-atom6" elementType="O" x2="664103.0" y2="-487179.0"/> <atom id="Phytoceramides-atom7" elementType="C" x2="664103.0" y2="-615385.0"/> <atom id="Phytoceramides-atom8" elementType="C" x2="887180.0" y2="-615385.0"/> <atom id="Phytoceramides-atom9" elementType="C" x2="-1000000.0" y2="-679487.0"/> <atom id="Phytoceramides-atom10" elementType="C" x2="-889744.0" y2="-615385.0"/> <atom id="Phytoceramides-atom11" elementType="C" x2="-779487.0" y2="-679487.0"/> <atom id="Phytoceramides-atom12" elementType="C" x2="-669231.0" y2="-615385.0"/> <atom id="Phytoceramides-atom13" elementType="C" x2="-556410.0" y2="-679487.0"/> <atom id="Phytoceramides-atom14" elementType="C" x2="-446154.0" y2="-615385.0"/> <atom id="Phytoceramides-atom15" elementType="C" x2="-335897.0" y2="-679487.0"/> <atom id="Phytoceramides-atom16" elementType="C" x2="-223077.0" y2="-615385.0"/> <atom id="Phytoceramides-atom17" elementType="C" x2="-112821.0" y2="-679487.0"/> <atom id="Phytoceramides-atom18" elementType="O" x2="553846.0" y2="-787179.0"/> <atom id="Phytoceramides-atom19" elementType="C" x2="107692.0" y2="-679487.0"/> <atom id="Phytoceramides-atom20" elementType="C" x2="887180.0" y2="-871795.0"/> <atom id="Phytoceramides-atom21" elementType="C" x2="330769.0" y2="-679487.0"/> <atom id="Phytoceramides-atom22" elementType="R" x2="997436.0" y2="-807692.0"/> <atom id="Phytoceramides-atom23" elementType="C" x2="553846.0" y2="-679487.0"/> <atom id="Phytoceramides-atom24" elementType="C" x2="774359.0" y2="-679487.0"/> <atom id="Phytoceramides-atom25" elementType="O" x2="997436.0" y2="-679487.0"/> </atomArray> <bondArray> <bond id="Phytoceramides-bond1" atomRefs="Phytoceramides-atom24 Phytoceramides-atom8" order="1"/> <bond id="Phytoceramides-bond2" atomRefs="Phytoceramides-atom24 Phytoceramides-atom2" order="1"/> <bond id="Phytoceramides-bond3" atomRefs="Phytoceramides-atom23 Phytoceramides-atom18" order="1"/> <bond id="Phytoceramides-bond4" atomRefs="Phytoceramides-atom23 Phytoceramides-atom7" order="1"/> <bond id="Phytoceramides-bond5" atomRefs="Phytoceramides-atom21 Phytoceramides-atom5" order="1"/> <bond id="Phytoceramides-bond6" atomRefs="Phytoceramides-atom20 Phytoceramides-atom4" order="2"/> <bond id="Phytoceramides-bond7" atomRefs="Phytoceramides-atom20 Phytoceramides-atom22" order="1"/> <bond id="Phytoceramides-bond8" atomRefs="Phytoceramides-atom19 Phytoceramides-atom3" order="1"/> <bond id="Phytoceramides-bond9" atomRefs="Phytoceramides-atom17 Phytoceramides-atom1" order="1"/> <bond id="Phytoceramides-bond10" atomRefs="Phytoceramides-atom16 Phytoceramides-atom17" order="1"/> <bond id="Phytoceramides-bond11" atomRefs="Phytoceramides-atom15 Phytoceramides-atom16" order="1"/> <bond id="Phytoceramides-bond12" atomRefs="Phytoceramides-atom14 Phytoceramides-atom15" order="1"/> <bond id="Phytoceramides-bond13" atomRefs="Phytoceramides-atom13 Phytoceramides-atom14" order="1"/> <bond id="Phytoceramides-bond14" atomRefs="Phytoceramides-atom12 Phytoceramides-atom13" order="1"/> <bond id="Phytoceramides-bond15" atomRefs="Phytoceramides-atom11 Phytoceramides-atom12" order="1"/> <bond id="Phytoceramides-bond16" atomRefs="Phytoceramides-atom10 Phytoceramides-atom11" order="1"/> <bond id="Phytoceramides-bond17" atomRefs="Phytoceramides-atom9 Phytoceramides-atom10" order="1"/> <bond id="Phytoceramides-bond18" atomRefs="Phytoceramides-atom8 Phytoceramides-atom25" order="1"/> <bond id="Phytoceramides-bond19" atomRefs="Phytoceramides-atom7 Phytoceramides-atom24" order="1"/> <bond id="Phytoceramides-bond20" atomRefs="Phytoceramides-atom7 Phytoceramides-atom6" order="1"/> <bond id="Phytoceramides-bond21" atomRefs="Phytoceramides-atom5 Phytoceramides-atom23" order="1"/> <bond id="Phytoceramides-bond22" atomRefs="Phytoceramides-atom3 Phytoceramides-atom21" order="1"/> <bond id="Phytoceramides-bond23" atomRefs="Phytoceramides-atom2 Phytoceramides-atom20" order="1"/> <bond id="Phytoceramides-bond24" atomRefs="Phytoceramides-atom1 Phytoceramides-atom19" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C(C(O)C(CCCCCCCCCCCCCC)O)NC([R])=O</string> </molecule> </cml>
<cml> <molecule id="Heparan-sulfate-3-N-disulfate" title="[heparan sulfate]-alpha-D-N-sulfoglucosamine-3-O-sulfate" formalCharge="-2" dictRef="dictHeparan-sulfate-3-N-disulfate"> <atomArray> <atom id="Heparan-sulfate-3-N-disulfate-atom1" elementType="O" x2="-25929.0" y2="-10607.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom2" elementType="C" x2="-33073.0" y2="-6482.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom3" elementType="C" x2="-33073.0" y2="1768.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom4" elementType="C" x2="-25929.0" y2="5893.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom5" elementType="C" x2="-18784.0" y2="1768.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom6" elementType="C" x2="-18784.0" y2="-6482.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom7" elementType="O" x2="-11639.0" y2="-10607.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom8" elementType="N" x2="-12950.0" y2="7602.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom9" elementType="O" x2="-25929.0" y2="14143.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom10" elementType="O" x2="-40218.0" y2="5893.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom11" elementType="C" x2="-38907.0" y2="-12316.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom12" elementType="O" x2="-46052.0" y2="-8191.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom13" elementType="R1" x2="-11639.0" y2="-18857.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom14" elementType="R2" x2="-40218.0" y2="14143.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom15" elementType="S" x2="-25929.0" y2="22393.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom16" elementType="O" x2="-25929.0" y2="30643.0" formalCharge="-1"/> <atom id="Heparan-sulfate-3-N-disulfate-atom17" elementType="O" x2="-17679.0" y2="22393.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom18" elementType="O" x2="-34179.0" y2="22393.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom19" elementType="S" x2="-4700.0" y2="7602.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom20" elementType="O" x2="3550.0" y2="7602.0" formalCharge="-1"/> <atom id="Heparan-sulfate-3-N-disulfate-atom21" elementType="O" x2="-4700.0" y2="-648.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom22" elementType="O" x2="-4700.0" y2="15852.0"/> </atomArray> <bondArray> <bond id="Heparan-sulfate-3-N-disulfate-bond1" atomRefs="Heparan-sulfate-3-N-disulfate-atom1 Heparan-sulfate-3-N-disulfate-atom2" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond2" atomRefs="Heparan-sulfate-3-N-disulfate-atom2 Heparan-sulfate-3-N-disulfate-atom3" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond3" atomRefs="Heparan-sulfate-3-N-disulfate-atom3 Heparan-sulfate-3-N-disulfate-atom4" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond4" atomRefs="Heparan-sulfate-3-N-disulfate-atom4 Heparan-sulfate-3-N-disulfate-atom5" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond5" atomRefs="Heparan-sulfate-3-N-disulfate-atom5 Heparan-sulfate-3-N-disulfate-atom6" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond6" atomRefs="Heparan-sulfate-3-N-disulfate-atom1 Heparan-sulfate-3-N-disulfate-atom6" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond7" atomRefs="Heparan-sulfate-3-N-disulfate-atom6 Heparan-sulfate-3-N-disulfate-atom7" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond8" atomRefs="Heparan-sulfate-3-N-disulfate-atom5 Heparan-sulfate-3-N-disulfate-atom8" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond9" atomRefs="Heparan-sulfate-3-N-disulfate-atom4 Heparan-sulfate-3-N-disulfate-atom9" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond10" atomRefs="Heparan-sulfate-3-N-disulfate-atom3 Heparan-sulfate-3-N-disulfate-atom10" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond11" atomRefs="Heparan-sulfate-3-N-disulfate-atom2 Heparan-sulfate-3-N-disulfate-atom11" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond12" atomRefs="Heparan-sulfate-3-N-disulfate-atom11 Heparan-sulfate-3-N-disulfate-atom12" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond13" atomRefs="Heparan-sulfate-3-N-disulfate-atom7 Heparan-sulfate-3-N-disulfate-atom13" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond14" atomRefs="Heparan-sulfate-3-N-disulfate-atom10 Heparan-sulfate-3-N-disulfate-atom14" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond15" atomRefs="Heparan-sulfate-3-N-disulfate-atom9 Heparan-sulfate-3-N-disulfate-atom15" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond16" atomRefs="Heparan-sulfate-3-N-disulfate-atom15 Heparan-sulfate-3-N-disulfate-atom16" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond17" atomRefs="Heparan-sulfate-3-N-disulfate-atom15 Heparan-sulfate-3-N-disulfate-atom17" order="2"/> <bond id="Heparan-sulfate-3-N-disulfate-bond18" atomRefs="Heparan-sulfate-3-N-disulfate-atom15 Heparan-sulfate-3-N-disulfate-atom18" order="2"/> <bond id="Heparan-sulfate-3-N-disulfate-bond19" atomRefs="Heparan-sulfate-3-N-disulfate-atom8 Heparan-sulfate-3-N-disulfate-atom19" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond20" atomRefs="Heparan-sulfate-3-N-disulfate-atom19 Heparan-sulfate-3-N-disulfate-atom20" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond21" atomRefs="Heparan-sulfate-3-N-disulfate-atom19 Heparan-sulfate-3-N-disulfate-atom21" order="2"/> <bond id="Heparan-sulfate-3-N-disulfate-bond22" atomRefs="Heparan-sulfate-3-N-disulfate-atom19 Heparan-sulfate-3-N-disulfate-atom22" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O[R2])C(OS(=O)(=O)[O-])C(NS(=O)(=O)[O-])C(O[R1])O1)</string> </molecule> </cml>
<cml> <molecule id="Thyroglobulin-aminoacrylates" title="[thyroglobulin]-aminoacrylate" formalCharge="0" dictRef="dictThyroglobulin-aminoacrylates"> <atomArray> <atom id="Thyroglobulin-aminoacrylates-atom1" elementType="Protein" x2="-39704.0" y2="-22687.0"/> <atom id="Thyroglobulin-aminoacrylates-atom2" elementType="N" x2="-32559.0" y2="-18562.0"/> <atom id="Thyroglobulin-aminoacrylates-atom3" elementType="C" x2="-25414.0" y2="-22687.0"/> <atom id="Thyroglobulin-aminoacrylates-atom4" elementType="C" x2="-18269.0" y2="-18562.0"/> <atom id="Thyroglobulin-aminoacrylates-atom5" elementType="C" x2="-11125.0" y2="-22687.0"/> <atom id="Thyroglobulin-aminoacrylates-atom6" elementType="O" x2="-25414.0" y2="-30937.0"/> <atom id="Thyroglobulin-aminoacrylates-atom7" elementType="N" x2="-18269.0" y2="-10312.0"/> <atom id="Thyroglobulin-aminoacrylates-atom8" elementType="C" x2="-24735.0" y2="-5188.0"/> <atom id="Thyroglobulin-aminoacrylates-atom9" elementType="Protein" x2="-24629.0" y2="3061.0"/> <atom id="Thyroglobulin-aminoacrylates-atom10" elementType="O" x2="-32185.0" y2="-8731.0"/> </atomArray> <bondArray> <bond id="Thyroglobulin-aminoacrylates-bond1" atomRefs="Thyroglobulin-aminoacrylates-atom1 Thyroglobulin-aminoacrylates-atom2" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond2" atomRefs="Thyroglobulin-aminoacrylates-atom2 Thyroglobulin-aminoacrylates-atom3" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond3" atomRefs="Thyroglobulin-aminoacrylates-atom3 Thyroglobulin-aminoacrylates-atom4" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond4" atomRefs="Thyroglobulin-aminoacrylates-atom4 Thyroglobulin-aminoacrylates-atom5" order="2"/> <bond id="Thyroglobulin-aminoacrylates-bond5" atomRefs="Thyroglobulin-aminoacrylates-atom3 Thyroglobulin-aminoacrylates-atom6" order="2"/> <bond id="Thyroglobulin-aminoacrylates-bond6" atomRefs="Thyroglobulin-aminoacrylates-atom4 Thyroglobulin-aminoacrylates-atom7" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond7" atomRefs="Thyroglobulin-aminoacrylates-atom7 Thyroglobulin-aminoacrylates-atom8" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond8" atomRefs="Thyroglobulin-aminoacrylates-atom8 Thyroglobulin-aminoacrylates-atom9" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond9" atomRefs="Thyroglobulin-aminoacrylates-atom8 Thyroglobulin-aminoacrylates-atom10" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C=C(NC(=O)[Protein])C(=O)N[Protein]</string> </molecule> </cml>
<cml> <molecule id="Heparan-NAc-Glc-6S" title="[heparan sulfate]-alpha-N-acetyl-D-glucosamine-6-O-sulfate" formalCharge="-1" dictRef="dictHeparan-NAc-Glc-6S"> <atomArray> <atom id="Heparan-NAc-Glc-6S-atom1" elementType="O" x2="-259290.0" y2="-106070.0"/> <atom id="Heparan-NAc-Glc-6S-atom2" elementType="C" x2="-330730.0" y2="-64820.0"/> <atom id="Heparan-NAc-Glc-6S-atom3" elementType="C" x2="-330730.0" y2="17680.0"/> <atom id="Heparan-NAc-Glc-6S-atom4" elementType="C" x2="-259290.0" y2="58930.0"/> <atom id="Heparan-NAc-Glc-6S-atom5" elementType="C" x2="-187840.0" y2="17680.0"/> <atom id="Heparan-NAc-Glc-6S-atom6" elementType="C" x2="-187840.0" y2="-64820.0"/> <atom id="Heparan-NAc-Glc-6S-atom7" elementType="O" x2="-116390.0" y2="-106070.0"/> <atom id="Heparan-NAc-Glc-6S-atom8" elementType="N" x2="-129500.0" y2="76020.0"/> <atom id="Heparan-NAc-Glc-6S-atom9" elementType="O" x2="-259290.0" y2="141430.0"/> <atom id="Heparan-NAc-Glc-6S-atom10" elementType="O" x2="-402180.0" y2="58930.0"/> <atom id="Heparan-NAc-Glc-6S-atom11" elementType="C" x2="-389070.0" y2="-123160.0"/> <atom id="Heparan-NAc-Glc-6S-atom12" elementType="O" x2="-460520.0" y2="-81910.0"/> <atom id="Heparan-NAc-Glc-6S-atom13" elementType="R1" x2="-116390.0" y2="-188570.0"/> <atom id="Heparan-NAc-Glc-6S-atom14" elementType="R2" x2="-402180.0" y2="141430.0"/> <atom id="Heparan-NAc-Glc-6S-atom15" elementType="S" x2="-543020.0" y2="-81910.0"/> <atom id="Heparan-NAc-Glc-6S-atom16" elementType="O" x2="-625520.0" y2="-81910.0" formalCharge="-1"/> <atom id="Heparan-NAc-Glc-6S-atom17" elementType="O" x2="-543020.0" y2="-164410.0"/> <atom id="Heparan-NAc-Glc-6S-atom18" elementType="O" x2="-543020.0" y2="590.0"/> <atom id="Heparan-NAc-Glc-6S-atom19" elementType="C" x2="-129500.0" y2="158520.0"/> <atom id="Heparan-NAc-Glc-6S-atom20" elementType="O" x2="-200950.0" y2="199770.0"/> <atom id="Heparan-NAc-Glc-6S-atom21" elementType="C" x2="-58050.0" y2="199770.0"/> </atomArray> <bondArray> <bond id="Heparan-NAc-Glc-6S-bond1" atomRefs="Heparan-NAc-Glc-6S-atom1 Heparan-NAc-Glc-6S-atom2" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond2" atomRefs="Heparan-NAc-Glc-6S-atom2 Heparan-NAc-Glc-6S-atom3" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond3" atomRefs="Heparan-NAc-Glc-6S-atom3 Heparan-NAc-Glc-6S-atom4" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond4" atomRefs="Heparan-NAc-Glc-6S-atom4 Heparan-NAc-Glc-6S-atom5" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond5" atomRefs="Heparan-NAc-Glc-6S-atom5 Heparan-NAc-Glc-6S-atom6" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond6" atomRefs="Heparan-NAc-Glc-6S-atom1 Heparan-NAc-Glc-6S-atom6" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond7" atomRefs="Heparan-NAc-Glc-6S-atom6 Heparan-NAc-Glc-6S-atom7" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond8" atomRefs="Heparan-NAc-Glc-6S-atom5 Heparan-NAc-Glc-6S-atom8" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond9" atomRefs="Heparan-NAc-Glc-6S-atom4 Heparan-NAc-Glc-6S-atom9" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond10" atomRefs="Heparan-NAc-Glc-6S-atom3 Heparan-NAc-Glc-6S-atom10" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond11" atomRefs="Heparan-NAc-Glc-6S-atom2 Heparan-NAc-Glc-6S-atom11" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond12" atomRefs="Heparan-NAc-Glc-6S-atom11 Heparan-NAc-Glc-6S-atom12" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond13" atomRefs="Heparan-NAc-Glc-6S-atom7 Heparan-NAc-Glc-6S-atom13" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond14" atomRefs="Heparan-NAc-Glc-6S-atom10 Heparan-NAc-Glc-6S-atom14" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond15" atomRefs="Heparan-NAc-Glc-6S-atom12 Heparan-NAc-Glc-6S-atom15" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond16" atomRefs="Heparan-NAc-Glc-6S-atom15 Heparan-NAc-Glc-6S-atom16" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond17" atomRefs="Heparan-NAc-Glc-6S-atom15 Heparan-NAc-Glc-6S-atom17" order="2"/> <bond id="Heparan-NAc-Glc-6S-bond18" atomRefs="Heparan-NAc-Glc-6S-atom15 Heparan-NAc-Glc-6S-atom18" order="2"/> <bond id="Heparan-NAc-Glc-6S-bond19" atomRefs="Heparan-NAc-Glc-6S-atom8 Heparan-NAc-Glc-6S-atom19" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond20" atomRefs="Heparan-NAc-Glc-6S-atom19 Heparan-NAc-Glc-6S-atom20" order="2"/> <bond id="Heparan-NAc-Glc-6S-bond21" atomRefs="Heparan-NAc-Glc-6S-atom19 Heparan-NAc-Glc-6S-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OS(=O)(=O)[O-])C1(C(O[R2])C(O)C(NC(C)=O)C(O[R1])O1)</string> </molecule> </cml>
<atom id="Dinucleotide-atom1" elementType="O" x2="2467700.0" y2="-1986600.0"/> <atom id="Dinucleotide-atom2" elementType="R" x2="6246800.0" y2="0.0"/> <atom id="Dinucleotide-atom3" elementType="O" x2="4449200.0" y2="-1300.0"/> <atom id="Dinucleotide-atom4" elementType="O" x2="2465200.0" y2="-340900.0" formalCharge="-1"/> <atom id="Dinucleotide-atom5" elementType="Bases" x2="6935800.0" y2="-2577500.0"/> <atom id="Dinucleotide-atom6" elementType="C" x2="3904300.0" y2="-1709900.0"/> <atom id="Dinucleotide-atom7" elementType="O" x2="3290500.0" y2="-1161800.0"/> <atom id="Dinucleotide-atom8" elementType="O" x2="5346700.0" y2="-1931700.0"/> <atom id="Dinucleotide-atom9" elementType="O" x2="1644000.0" y2="-1163600.0" formalCharge="-1"/> <atom id="Dinucleotide-atom10" elementType="C" x2="5762600.0" y2="-665200.0"/> <atom id="Dinucleotide-atom11" elementType="C" x2="4935300.0" y2="-665200.0"/> <atom id="Dinucleotide-atom12" elementType="C" x2="6017000.0" y2="-1452500.0"/> <atom id="Dinucleotide-atom13" elementType="C" x2="4685600.0" y2="-1452500.0"/> <atom id="Dinucleotide-atom14" elementType="P" x2="2466800.0" y2="-1163600.0"/> <atom id="Dinucleotide-atom15" elementType="P" x2="4449200.0" y2="823700.0"/> <atom id="Dinucleotide-atom16" elementType="O" x2="5274200.0" y2="823700.0"/> <atom id="Dinucleotide-atom17" elementType="O" x2="3624200.0" y2="823700.0"/> <atom id="Dinucleotide-atom18" elementType="O" x2="4449200.0" y2="1648700.0"/> <atom id="Dinucleotide-atom19" elementType="C" x2="4036700.0" y2="2363200.0"/> <atom id="Dinucleotide-atom20" elementType="C" x2="4036700.0" y2="3188200.0"/> <atom id="Dinucleotide-atom21" elementType="O" x2="4704200.0" y2="2703200.0"/> <atom id="Dinucleotide-atom22" elementType="C" x2="4291700.0" y2="3972800.0"/> <atom id="Dinucleotide-atom23" elementType="C" x2="5116700.0" y2="3972800.0"/> <atom id="Dinucleotide-atom24" elementType="C" x2="5371600.0" y2="3188200.0"/> <atom id="Dinucleotide-atom25" elementType="O" x2="4078100.0" y2="4769600.0"/> <atom id="Dinucleotide-atom26" elementType="R" x2="5330200.0" y2="4769600.0"/> <atom id="Dinucleotide-atom27" elementType="Bases" x2="6086100.0" y2="2775700.0"/> <bond id="Dinucleotide-bond1" atomRefs="Dinucleotide-atom11 Dinucleotide-atom13" order="1"/> <bond id="Dinucleotide-bond2" atomRefs="Dinucleotide-atom10 Dinucleotide-atom12" order="1"/> <bond id="Dinucleotide-bond3" atomRefs="Dinucleotide-atom10 Dinucleotide-atom11" order="1"/> <bond id="Dinucleotide-bond4" atomRefs="Dinucleotide-atom9 Dinucleotide-atom14" order="1"/> <bond id="Dinucleotide-bond5" atomRefs="Dinucleotide-atom8 Dinucleotide-atom13" order="1"/> <bond id="Dinucleotide-bond6" atomRefs="Dinucleotide-atom8 Dinucleotide-atom12" order="1"/> <bond id="Dinucleotide-bond7" atomRefs="Dinucleotide-atom7 Dinucleotide-atom14" order="1"/> <bond id="Dinucleotide-bond8" atomRefs="Dinucleotide-atom13 Dinucleotide-atom6" order="1"/> <bond id="Dinucleotide-bond9" atomRefs="Dinucleotide-atom6 Dinucleotide-atom7" order="1"/> <bond id="Dinucleotide-bond10" atomRefs="Dinucleotide-atom12 Dinucleotide-atom5" order="1"/> <bond id="Dinucleotide-bond11" atomRefs="Dinucleotide-atom4 Dinucleotide-atom14" order="1"/> <bond id="Dinucleotide-bond12" atomRefs="Dinucleotide-atom11 Dinucleotide-atom3" order="1"/> <bond id="Dinucleotide-bond13" atomRefs="Dinucleotide-atom10 Dinucleotide-atom2" order="1"/> <bond id="Dinucleotide-bond14" atomRefs="Dinucleotide-atom1 Dinucleotide-atom14" order="2"/> <bond id="Dinucleotide-bond15" atomRefs="Dinucleotide-atom3 Dinucleotide-atom15" order="1"/> <bond id="Dinucleotide-bond16" atomRefs="Dinucleotide-atom15 Dinucleotide-atom16" order="1"/> <bond id="Dinucleotide-bond17" atomRefs="Dinucleotide-atom15 Dinucleotide-atom17" order="2"/> <bond id="Dinucleotide-bond18" atomRefs="Dinucleotide-atom15 Dinucleotide-atom18" order="1"/> <bond id="Dinucleotide-bond19" atomRefs="Dinucleotide-atom18 Dinucleotide-atom19" order="1"/> <bond id="Dinucleotide-bond20" atomRefs="Dinucleotide-atom19 Dinucleotide-atom20" order="1"/> <bond id="Dinucleotide-bond21" atomRefs="Dinucleotide-atom21 Dinucleotide-atom20" order="1"/> <bond id="Dinucleotide-bond22" atomRefs="Dinucleotide-atom20 Dinucleotide-atom22" order="1"/> <bond id="Dinucleotide-bond23" atomRefs="Dinucleotide-atom22 Dinucleotide-atom23" order="1"/> <bond id="Dinucleotide-bond24" atomRefs="Dinucleotide-atom23 Dinucleotide-atom24" order="1"/> <bond id="Dinucleotide-bond25" atomRefs="Dinucleotide-atom21 Dinucleotide-atom24" order="1"/> <bond id="Dinucleotide-bond26" atomRefs="Dinucleotide-atom22 Dinucleotide-atom25" order="1"/> <bond id="Dinucleotide-bond27" atomRefs="Dinucleotide-atom23 Dinucleotide-atom26" order="1"/> <bond id="Dinucleotide-bond28" atomRefs="Dinucleotide-atom24 Dinucleotide-atom27" order="1"/> <formula concise=""/> C(OP(=O)([O-])[O-])C2(OC([a nucleobase])C([R])C(OP(OCC1(C(O)C([R])C([a nucleobase])O1))(=O)O)2)
<cml> <molecule id="Glucosyl-Ceramides" title="a D-glucosyl-N-acylsphingosine" formalCharge="0" dictRef="dictGlucosyl-Ceramides"> <atomArray> <atom id="Glucosyl-Ceramides-atom1" elementType="R" x2="-877.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom2" elementType="C" x2="-8022.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom3" elementType="O" x2="-8022.0" y2="-3184.0"/> <atom id="Glucosyl-Ceramides-atom4" elementType="N" x2="-15167.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom5" elementType="C" x2="-22311.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom6" elementType="C" x2="-22311.0" y2="-3184.0"/> <atom id="Glucosyl-Ceramides-atom7" elementType="O" x2="-29455.0" y2="-7309.0"/> <atom id="Glucosyl-Ceramides-atom8" elementType="C" x2="-29455.0" y2="-15559.0"/> <atom id="Glucosyl-Ceramides-atom9" elementType="C" x2="-22311.0" y2="-19683.0"/> <atom id="Glucosyl-Ceramides-atom10" elementType="C" x2="-22311.0" y2="-27933.0"/> <atom id="Glucosyl-Ceramides-atom11" elementType="C" x2="-29455.0" y2="-32058.0"/> <atom id="Glucosyl-Ceramides-atom12" elementType="C" x2="-36600.0" y2="-27933.0"/> <atom id="Glucosyl-Ceramides-atom13" elementType="O" x2="-36600.0" y2="-19683.0"/> <atom id="Glucosyl-Ceramides-atom14" elementType="C" x2="-43745.0" y2="-32058.0"/> <atom id="Glucosyl-Ceramides-atom15" elementType="O" x2="-43745.0" y2="-40308.0"/> <atom id="Glucosyl-Ceramides-atom16" elementType="O" x2="-29455.0" y2="-40308.0"/> <atom id="Glucosyl-Ceramides-atom17" elementType="O" x2="-15167.0" y2="-32058.0"/> <atom id="Glucosyl-Ceramides-atom18" elementType="O" x2="-15167.0" y2="-15559.0"/> <atom id="Glucosyl-Ceramides-atom19" elementType="C" x2="-29455.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom20" elementType="C" x2="-36600.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom21" elementType="C" x2="-43745.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom22" elementType="C" x2="-50889.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom23" elementType="C" x2="-58033.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom24" elementType="C" x2="-65178.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom25" elementType="C" x2="-72323.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom26" elementType="C" x2="-79467.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom27" elementType="C" x2="-86611.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom28" elementType="C" x2="-93756.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom29" elementType="C" x2="-100900.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom30" elementType="C" x2="-108045.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom31" elementType="C" x2="-115190.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom32" elementType="C" x2="-122333.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom33" elementType="C" x2="-129478.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom34" elementType="C" x2="-136623.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom35" elementType="O" x2="-29455.0" y2="17440.0"/> </atomArray> <bondArray> <bond id="Glucosyl-Ceramides-bond1" atomRefs="Glucosyl-Ceramides-atom19 Glucosyl-Ceramides-atom35" order="1"/> <bond id="Glucosyl-Ceramides-bond2" atomRefs="Glucosyl-Ceramides-atom33 Glucosyl-Ceramides-atom34" order="1"/> <bond id="Glucosyl-Ceramides-bond3" atomRefs="Glucosyl-Ceramides-atom32 Glucosyl-Ceramides-atom33" order="1"/> <bond id="Glucosyl-Ceramides-bond4" atomRefs="Glucosyl-Ceramides-atom31 Glucosyl-Ceramides-atom32" order="1"/> <bond id="Glucosyl-Ceramides-bond5" atomRefs="Glucosyl-Ceramides-atom30 Glucosyl-Ceramides-atom31" order="1"/> <bond id="Glucosyl-Ceramides-bond6" atomRefs="Glucosyl-Ceramides-atom29 Glucosyl-Ceramides-atom30" order="1"/> <bond id="Glucosyl-Ceramides-bond7" atomRefs="Glucosyl-Ceramides-atom28 Glucosyl-Ceramides-atom29" order="1"/> <bond id="Glucosyl-Ceramides-bond8" atomRefs="Glucosyl-Ceramides-atom27 Glucosyl-Ceramides-atom28" order="1"/> <bond id="Glucosyl-Ceramides-bond9" atomRefs="Glucosyl-Ceramides-atom26 Glucosyl-Ceramides-atom27" order="1"/> <bond id="Glucosyl-Ceramides-bond10" atomRefs="Glucosyl-Ceramides-atom25 Glucosyl-Ceramides-atom26" order="1"/> <bond id="Glucosyl-Ceramides-bond11" atomRefs="Glucosyl-Ceramides-atom24 Glucosyl-Ceramides-atom25" order="1"/> <bond id="Glucosyl-Ceramides-bond12" atomRefs="Glucosyl-Ceramides-atom23 Glucosyl-Ceramides-atom24" order="1"/> <bond id="Glucosyl-Ceramides-bond13" atomRefs="Glucosyl-Ceramides-atom22 Glucosyl-Ceramides-atom23" order="1"/> <bond id="Glucosyl-Ceramides-bond14" atomRefs="Glucosyl-Ceramides-atom21 Glucosyl-Ceramides-atom22" order="1"/> <bond id="Glucosyl-Ceramides-bond15" atomRefs="Glucosyl-Ceramides-atom20 Glucosyl-Ceramides-atom21" order="1"/> <bond id="Glucosyl-Ceramides-bond16" atomRefs="Glucosyl-Ceramides-atom19 Glucosyl-Ceramides-atom20" order="1"/> <bond id="Glucosyl-Ceramides-bond17" atomRefs="Glucosyl-Ceramides-atom5 Glucosyl-Ceramides-atom19" order="1"/> <bond id="Glucosyl-Ceramides-bond18" atomRefs="Glucosyl-Ceramides-atom9 Glucosyl-Ceramides-atom18" order="1"/> <bond id="Glucosyl-Ceramides-bond19" atomRefs="Glucosyl-Ceramides-atom10 Glucosyl-Ceramides-atom17" order="1"/> <bond id="Glucosyl-Ceramides-bond20" atomRefs="Glucosyl-Ceramides-atom11 Glucosyl-Ceramides-atom16" order="1"/> <bond id="Glucosyl-Ceramides-bond21" atomRefs="Glucosyl-Ceramides-atom14 Glucosyl-Ceramides-atom15" order="1"/> <bond id="Glucosyl-Ceramides-bond22" atomRefs="Glucosyl-Ceramides-atom12 Glucosyl-Ceramides-atom14" order="1"/> <bond id="Glucosyl-Ceramides-bond23" atomRefs="Glucosyl-Ceramides-atom8 Glucosyl-Ceramides-atom13" order="1"/> <bond id="Glucosyl-Ceramides-bond24" atomRefs="Glucosyl-Ceramides-atom12 Glucosyl-Ceramides-atom13" order="1"/> <bond id="Glucosyl-Ceramides-bond25" atomRefs="Glucosyl-Ceramides-atom11 Glucosyl-Ceramides-atom12" order="1"/> <bond id="Glucosyl-Ceramides-bond26" atomRefs="Glucosyl-Ceramides-atom10 Glucosyl-Ceramides-atom11" order="1"/> <bond id="Glucosyl-Ceramides-bond27" atomRefs="Glucosyl-Ceramides-atom9 Glucosyl-Ceramides-atom10" order="1"/> <bond id="Glucosyl-Ceramides-bond28" atomRefs="Glucosyl-Ceramides-atom8 Glucosyl-Ceramides-atom9" order="1"/> <bond id="Glucosyl-Ceramides-bond29" atomRefs="Glucosyl-Ceramides-atom8 Glucosyl-Ceramides-atom7" order="1"/> <bond id="Glucosyl-Ceramides-bond30" atomRefs="Glucosyl-Ceramides-atom6 Glucosyl-Ceramides-atom7" order="1"/> <bond id="Glucosyl-Ceramides-bond31" atomRefs="Glucosyl-Ceramides-atom5 Glucosyl-Ceramides-atom6" order="1"/> <bond id="Glucosyl-Ceramides-bond32" atomRefs="Glucosyl-Ceramides-atom5 Glucosyl-Ceramides-atom4" order="1"/> <bond id="Glucosyl-Ceramides-bond33" atomRefs="Glucosyl-Ceramides-atom2 Glucosyl-Ceramides-atom4" order="1"/> <bond id="Glucosyl-Ceramides-bond34" atomRefs="Glucosyl-Ceramides-atom2 Glucosyl-Ceramides-atom3" order="2"/> <bond id="Glucosyl-Ceramides-bond35" atomRefs="Glucosyl-Ceramides-atom1 Glucosyl-Ceramides-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])(=O)NC(COC1(C(C(C(C(O1)CO)O)O)O))C(CCCCCCCCCCCCCCC)O</string> </molecule> </cml>
<atom id="ALPHA-GLUCOSE-atom1" elementType="O" x2="33633.0" y2="-2420.0"/> <atom id="ALPHA-GLUCOSE-atom2" elementType="O" x2="33633.0" y2="14127.0"/> <atom id="ALPHA-GLUCOSE-atom3" elementType="O" x2="19247.0" y2="22379.0"/> <atom id="ALPHA-GLUCOSE-atom4" elementType="O" x2="4999.0" y2="14129.0"/> <atom id="ALPHA-GLUCOSE-atom5" elementType="O" x2="19246.0" y2="-2420.0"/> <atom id="ALPHA-GLUCOSE-atom6" elementType="O" x2="-1336.0" y2="2918.0"/> <atom id="ALPHA-GLUCOSE-atom7" elementType="C" x2="26463.0" y2="1706.0"/> <atom id="ALPHA-GLUCOSE-atom8" elementType="C" x2="26463.0" y2="9956.0"/> <atom id="ALPHA-GLUCOSE-atom9" elementType="C" x2="19246.0" y2="14129.0"/> <atom id="ALPHA-GLUCOSE-atom10" elementType="C" x2="12078.0" y2="9957.0"/> <atom id="ALPHA-GLUCOSE-atom11" elementType="C" x2="12078.0" y2="1707.0"/> <atom id="ALPHA-GLUCOSE-atom12" elementType="C" x2="4999.0" y2="-2419.0"/> <bond id="ALPHA-GLUCOSE-bond1" atomRefs="ALPHA-GLUCOSE-atom10 ALPHA-GLUCOSE-atom4" order="1"/> <bond id="ALPHA-GLUCOSE-bond2" atomRefs="ALPHA-GLUCOSE-atom9 ALPHA-GLUCOSE-atom3" order="1"/> <bond id="ALPHA-GLUCOSE-bond3" atomRefs="ALPHA-GLUCOSE-atom8 ALPHA-GLUCOSE-atom2" order="1"/> <bond id="ALPHA-GLUCOSE-bond4" atomRefs="ALPHA-GLUCOSE-atom7 ALPHA-GLUCOSE-atom1" order="1"/> <bond id="ALPHA-GLUCOSE-bond5" atomRefs="ALPHA-GLUCOSE-atom11 ALPHA-GLUCOSE-atom12" order="1"/> <bond id="ALPHA-GLUCOSE-bond6" atomRefs="ALPHA-GLUCOSE-atom10 ALPHA-GLUCOSE-atom11" order="1"/> <bond id="ALPHA-GLUCOSE-bond7" atomRefs="ALPHA-GLUCOSE-atom9 ALPHA-GLUCOSE-atom10" order="1"/> <bond id="ALPHA-GLUCOSE-bond8" atomRefs="ALPHA-GLUCOSE-atom8 ALPHA-GLUCOSE-atom9" order="1"/> <bond id="ALPHA-GLUCOSE-bond9" atomRefs="ALPHA-GLUCOSE-atom7 ALPHA-GLUCOSE-atom8" order="1"/> <bond id="ALPHA-GLUCOSE-bond10" atomRefs="ALPHA-GLUCOSE-atom5 ALPHA-GLUCOSE-atom7" order="1"/> <bond id="ALPHA-GLUCOSE-bond11" atomRefs="ALPHA-GLUCOSE-atom11 ALPHA-GLUCOSE-atom5" order="1"/> <bond id="ALPHA-GLUCOSE-bond12" atomRefs="ALPHA-GLUCOSE-atom6 ALPHA-GLUCOSE-atom12" order="1"/> <formula concise="H 12 C 6 O 6"/> 180.157 C1(OC(C(C(C1O)O)O)CO)O
<cml> <molecule id="Thyroglobulin-triiodothyronines" title="[thyroglobulin]-triiodothyronine" formalCharge="0" dictRef="dictThyroglobulin-triiodothyronines"> <atomArray> <atom id="Thyroglobulin-triiodothyronines-atom1" elementType="Protein" x2="-39704.0" y2="-22687.0"/> <atom id="Thyroglobulin-triiodothyronines-atom2" elementType="N" x2="-32559.0" y2="-18562.0"/> <atom id="Thyroglobulin-triiodothyronines-atom3" elementType="C" x2="-25414.0" y2="-22687.0"/> <atom id="Thyroglobulin-triiodothyronines-atom4" elementType="C" x2="-18269.0" y2="-18562.0"/> <atom id="Thyroglobulin-triiodothyronines-atom5" elementType="C" x2="-11125.0" y2="-22687.0"/> <atom id="Thyroglobulin-triiodothyronines-atom6" elementType="O" x2="-25414.0" y2="-30937.0"/> <atom id="Thyroglobulin-triiodothyronines-atom7" elementType="N" x2="-18269.0" y2="-10312.0"/> <atom id="Thyroglobulin-triiodothyronines-atom8" elementType="C" x2="-24735.0" y2="-5188.0"/> <atom id="Thyroglobulin-triiodothyronines-atom9" elementType="Protein" x2="-24629.0" y2="3061.0"/> <atom id="Thyroglobulin-triiodothyronines-atom10" elementType="O" x2="-32185.0" y2="-8731.0"/> <atom id="Thyroglobulin-triiodothyronines-atom11" elementType="C" x2="-3980.0" y2="-18562.0"/> <atom id="Thyroglobulin-triiodothyronines-atom12" elementType="C" x2="3165.0" y2="-22688.0"/> <atom id="Thyroglobulin-triiodothyronines-atom13" elementType="C" x2="-3980.0" y2="-10312.0"/> <atom id="Thyroglobulin-triiodothyronines-atom14" elementType="C" x2="3165.0" y2="-6187.0"/> <atom id="Thyroglobulin-triiodothyronines-atom15" elementType="C" x2="10309.0" y2="-10312.0"/> <atom id="Thyroglobulin-triiodothyronines-atom16" elementType="C" x2="10309.0" y2="-18562.0"/> <atom id="Thyroglobulin-triiodothyronines-atom17" elementType="O" x2="17454.0" y2="-6187.0"/> <atom id="Thyroglobulin-triiodothyronines-atom18" elementType="I" x2="17454.0" y2="-22686.0"/> <atom id="Thyroglobulin-triiodothyronines-atom19" elementType="I" x2="3165.0" y2="2063.0"/> <atom id="Thyroglobulin-triiodothyronines-atom20" elementType="C" x2="24647.0" y2="-2147.0"/> <atom id="Thyroglobulin-triiodothyronines-atom21" elementType="C" x2="31792.0" y2="-6273.0"/> <atom id="Thyroglobulin-triiodothyronines-atom22" elementType="C" x2="24647.0" y2="6103.0"/> <atom id="Thyroglobulin-triiodothyronines-atom23" elementType="C" x2="31792.0" y2="10228.0"/> <atom id="Thyroglobulin-triiodothyronines-atom24" elementType="C" x2="38937.0" y2="6103.0"/> <atom id="Thyroglobulin-triiodothyronines-atom25" elementType="C" x2="38937.0" y2="-2147.0"/> <atom id="Thyroglobulin-triiodothyronines-atom26" elementType="O" x2="46081.0" y2="10228.0"/> <atom id="Thyroglobulin-triiodothyronines-atom27" elementType="I" x2="46081.0" y2="-6272.0"/> </atomArray> <bondArray> <bond id="Thyroglobulin-triiodothyronines-bond1" atomRefs="Thyroglobulin-triiodothyronines-atom1 Thyroglobulin-triiodothyronines-atom2" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond2" atomRefs="Thyroglobulin-triiodothyronines-atom2 Thyroglobulin-triiodothyronines-atom3" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond3" atomRefs="Thyroglobulin-triiodothyronines-atom3 Thyroglobulin-triiodothyronines-atom4" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond4" atomRefs="Thyroglobulin-triiodothyronines-atom4 Thyroglobulin-triiodothyronines-atom5" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond5" atomRefs="Thyroglobulin-triiodothyronines-atom3 Thyroglobulin-triiodothyronines-atom6" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond6" atomRefs="Thyroglobulin-triiodothyronines-atom4 Thyroglobulin-triiodothyronines-atom7" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond7" atomRefs="Thyroglobulin-triiodothyronines-atom7 Thyroglobulin-triiodothyronines-atom8" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond8" atomRefs="Thyroglobulin-triiodothyronines-atom8 Thyroglobulin-triiodothyronines-atom9" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond9" atomRefs="Thyroglobulin-triiodothyronines-atom8 Thyroglobulin-triiodothyronines-atom10" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond10" atomRefs="Thyroglobulin-triiodothyronines-atom5 Thyroglobulin-triiodothyronines-atom11" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond11" atomRefs="Thyroglobulin-triiodothyronines-atom12 Thyroglobulin-triiodothyronines-atom11" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond12" atomRefs="Thyroglobulin-triiodothyronines-atom11 Thyroglobulin-triiodothyronines-atom13" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond13" atomRefs="Thyroglobulin-triiodothyronines-atom13 Thyroglobulin-triiodothyronines-atom14" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond14" atomRefs="Thyroglobulin-triiodothyronines-atom14 Thyroglobulin-triiodothyronines-atom15" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond15" atomRefs="Thyroglobulin-triiodothyronines-atom15 Thyroglobulin-triiodothyronines-atom16" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond16" atomRefs="Thyroglobulin-triiodothyronines-atom12 Thyroglobulin-triiodothyronines-atom16" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond17" atomRefs="Thyroglobulin-triiodothyronines-atom15 Thyroglobulin-triiodothyronines-atom17" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond18" atomRefs="Thyroglobulin-triiodothyronines-atom16 Thyroglobulin-triiodothyronines-atom18" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond19" atomRefs="Thyroglobulin-triiodothyronines-atom14 Thyroglobulin-triiodothyronines-atom19" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond20" atomRefs="Thyroglobulin-triiodothyronines-atom17 Thyroglobulin-triiodothyronines-atom20" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond21" atomRefs="Thyroglobulin-triiodothyronines-atom21 Thyroglobulin-triiodothyronines-atom20" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond22" atomRefs="Thyroglobulin-triiodothyronines-atom20 Thyroglobulin-triiodothyronines-atom22" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond23" atomRefs="Thyroglobulin-triiodothyronines-atom22 Thyroglobulin-triiodothyronines-atom23" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond24" atomRefs="Thyroglobulin-triiodothyronines-atom23 Thyroglobulin-triiodothyronines-atom24" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond25" atomRefs="Thyroglobulin-triiodothyronines-atom24 Thyroglobulin-triiodothyronines-atom25" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond26" atomRefs="Thyroglobulin-triiodothyronines-atom21 Thyroglobulin-triiodothyronines-atom25" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond27" atomRefs="Thyroglobulin-triiodothyronines-atom24 Thyroglobulin-triiodothyronines-atom26" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond28" atomRefs="Thyroglobulin-triiodothyronines-atom25 Thyroglobulin-triiodothyronines-atom27" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([Protein])NC(CC2(C=C(I)C(OC1(C=CC(O)=C(I)C=1))=C(I)C=2))C(=O)N[Protein]</string> </molecule> </cml>
<atom id="SUPER-OXIDE-atom1" elementType="O" x2="998.0" y2="1630.0"/> <atom id="SUPER-OXIDE-atom2" elementType="O" x2="1768.0" y2="1334.0" formalCharge="-1"/> <bond id="SUPER-OXIDE-bond1" atomRefs="SUPER-OXIDE-atom1 SUPER-OXIDE-atom2" order="2"/> <formula concise="O 2"/> 31.999 O=[O-]
<cml> <molecule id="Amino-Acids-20" title="a standard alpha amino acid" formalCharge="0" dictRef="dictAmino-Acids-20"> <atomArray> <atom id="Amino-Acids-20-atom1" elementType="N" x2="786.0" y2="0.0" formalCharge="1"/> <atom id="Amino-Acids-20-atom2" elementType="O" x2="1461.0" y2="-2065.0"/> <atom id="Amino-Acids-20-atom3" elementType="O" x2="2210.0" y2="-808.0" formalCharge="-1"/> <atom id="Amino-Acids-20-atom4" elementType="R" x2="0.0" y2="-1211.0"/> <atom id="Amino-Acids-20-atom5" elementType="C" x2="1466.0" y2="-1211.0"/> <atom id="Amino-Acids-20-atom6" elementType="C" x2="786.0" y2="-744.0"/> </atomArray> <bondArray> <bond id="Amino-Acids-20-bond1" atomRefs="Amino-Acids-20-atom5 Amino-Acids-20-atom6" order="1"/> <bond id="Amino-Acids-20-bond2" atomRefs="Amino-Acids-20-atom4 Amino-Acids-20-atom6" order="1"/> <bond id="Amino-Acids-20-bond3" atomRefs="Amino-Acids-20-atom3 Amino-Acids-20-atom5" order="1"/> <bond id="Amino-Acids-20-bond4" atomRefs="Amino-Acids-20-atom2 Amino-Acids-20-atom5" order="2"/> <bond id="Amino-Acids-20-bond5" atomRefs="Amino-Acids-20-atom6 Amino-Acids-20-atom1" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([O-])C([N+])[R]</string> </molecule> </cml>
<atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom1" elementType="C" x2="2167900.0" y2="-2472100.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom2" elementType="C" x2="4287000.0" y2="-3710000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom3" elementType="O" x2="0.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom4" elementType="O" x2="4287000.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom5" elementType="C" x2="714000.0" y2="-1647000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom6" elementType="C" x2="1429000.0" y2="-2060000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom7" elementType="C" x2="5556000.0" y2="-2472000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom8" elementType="C" x2="5071000.0" y2="-1805000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom9" elementType="C" x2="1429000.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom10" elementType="C" x2="2858000.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom11" elementType="C" x2="2858000.0" y2="-2885000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom12" elementType="C" x2="714000.0" y2="-822000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom13" elementType="C" x2="3572000.0" y2="-822000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom14" elementType="C" x2="3572000.0" y2="-3297000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15" elementType="C" x2="2143000.0" y2="-822000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16" elementType="C" x2="5071000.0" y2="-3140000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17" elementType="C" x2="2858000.0" y2="-2060000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18" elementType="C" x2="4287000.0" y2="-2060000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19" elementType="C" x2="2143000.0" y2="-1647000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20" elementType="C" x2="3572000.0" y2="-1647000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21" elementType="C" x2="4287000.0" y2="-2885000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom22" elementType="C" x2="5114200.0" y2="-3963900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom23" elementType="C" x2="5828700.0" y2="-4376400.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom24" elementType="C" x2="6543100.0" y2="-3963900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom25" elementType="C" x2="7257600.0" y2="-4376400.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom26" elementType="C" x2="7972100.0" y2="-3963900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom27" elementType="C" x2="8686500.0" y2="-4376400.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom28" elementType="C" x2="7972100.0" y2="-3138900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom29" elementType="C" x2="4410800.0" y2="-4394900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom30" elementType="H" x2="5862100.0" y2="-3374200.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom31" elementType="O" x2="3571700.0" y2="-4122000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom32" elementType="H" x2="2143200.0" y2="3000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom33" elementType="H" x2="2857700.0" y2="-1235000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom34" elementType="H" x2="3572300.0" y2="-2472000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom35" elementType="H" x2="4373200.0" y2="-1239500.0"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond1" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond2" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond3" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond4" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond5" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond6" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond7" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom14" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond8" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom13" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond9" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom11" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond10" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom14 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom11" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond11" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom10" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond12" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom13 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom10" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond13" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom9" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond14" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom12 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom9" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond15" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom8" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond16" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom7" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond17" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom7 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom8" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond18" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom6" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond19" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom12 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom5" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond20" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom5 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom6" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond21" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom13 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom4" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond22" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom12 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom3" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond23" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom2" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond24" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom1" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond25" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom22" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond26" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom22 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom23" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond27" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom23 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom24" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond28" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom24 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom25" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond29" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom25 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom26" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond30" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom26 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom27" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond31" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom26 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom28" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond32" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom22 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom29" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond33" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom30" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond34" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom14 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom31" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond35" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom32" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond36" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom33" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond37" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom34" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond38" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom35" order="1"/> <formula concise="H 48 O 3 C 27"/> 420.674 CC34(CCC(O)C[CH](CC(O)[CH]1([CH](CC(O)C2(C)([CH](C(C)CCCC(C)C)CC[CH]12))3))4)
<cml> <molecule id="Protein-L-Aspartates" title="a [protein]-L-aspartate" formalCharge="0" dictRef="dictProtein-L-Aspartates"> <atomArray> <atom id="Protein-L-Aspartates-atom1" elementType="O" x2="-5644.0" y2="-3852.0"/> <atom id="Protein-L-Aspartates-atom2" elementType="C" x2="1501.0" y2="8523.0"/> <atom id="Protein-L-Aspartates-atom3" elementType="N" x2="8646.0" y2="-3852.0"/> <atom id="Protein-L-Aspartates-atom4" elementType="C" x2="1501.0" y2="-7977.0"/> <atom id="Protein-L-Aspartates-atom5" elementType="Protein" x2="1501.0" y2="-16227.0"/> <atom id="Protein-L-Aspartates-atom6" elementType="O" x2="1501.0" y2="16773.0"/> <atom id="Protein-L-Aspartates-atom7" elementType="C" x2="8646.0" y2="4398.0"/> <atom id="Protein-L-Aspartates-atom8" elementType="C" x2="15790.0" y2="8523.0"/> <atom id="Protein-L-Aspartates-atom9" elementType="C" x2="21624.0" y2="2689.0"/> <atom id="Protein-L-Aspartates-atom10" elementType="O" x2="28769.0" y2="6814.0"/> <atom id="Protein-L-Aspartates-atom11" elementType="O" x2="21624.0" y2="-5561.0"/> <atom id="Protein-L-Aspartates-atom12" elementType="N" x2="-5644.0" y2="4398.0"/> <atom id="Protein-L-Aspartates-atom13" elementType="Protein" x2="-12788.0" y2="8523.0"/> </atomArray> <bondArray> <bond id="Protein-L-Aspartates-bond1" atomRefs="Protein-L-Aspartates-atom4 Protein-L-Aspartates-atom5" order="1"/> <bond id="Protein-L-Aspartates-bond2" atomRefs="Protein-L-Aspartates-atom2 Protein-L-Aspartates-atom6" order="2"/> <bond id="Protein-L-Aspartates-bond3" atomRefs="Protein-L-Aspartates-atom4 Protein-L-Aspartates-atom3" order="1"/> <bond id="Protein-L-Aspartates-bond4" atomRefs="Protein-L-Aspartates-atom4 Protein-L-Aspartates-atom1" order="2"/> <bond id="Protein-L-Aspartates-bond5" atomRefs="Protein-L-Aspartates-atom2 Protein-L-Aspartates-atom7" order="1"/> <bond id="Protein-L-Aspartates-bond6" atomRefs="Protein-L-Aspartates-atom7 Protein-L-Aspartates-atom3" order="1"/> <bond id="Protein-L-Aspartates-bond7" atomRefs="Protein-L-Aspartates-atom7 Protein-L-Aspartates-atom8" order="1"/> <bond id="Protein-L-Aspartates-bond8" atomRefs="Protein-L-Aspartates-atom8 Protein-L-Aspartates-atom9" order="1"/> <bond id="Protein-L-Aspartates-bond9" atomRefs="Protein-L-Aspartates-atom9 Protein-L-Aspartates-atom10" order="2"/> <bond id="Protein-L-Aspartates-bond10" atomRefs="Protein-L-Aspartates-atom9 Protein-L-Aspartates-atom11" order="1"/> <bond id="Protein-L-Aspartates-bond11" atomRefs="Protein-L-Aspartates-atom2 Protein-L-Aspartates-atom12" order="1"/> <bond id="Protein-L-Aspartates-bond12" atomRefs="Protein-L-Aspartates-atom12 Protein-L-Aspartates-atom13" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(N[Protein])(C(CC(O)=O)NC(=O)[Protein])=O</string> </molecule> </cml>
<cml> <molecule id="2-trans-4-cis-dienoyl-CoAs" title="a 2-trans-4-cis-dienoyl-CoA" formalCharge="-4"> <atomArray> <atom id="2-trans-4-cis-dienoyl-CoAs-atom1" elementType="C" x2="-33929.0" y2="-6779.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom2" elementType="C" x2="-28886.0" y2="-1717.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom3" elementType="C" x2="-22366.0" y2="-3654.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom4" elementType="C" x2="-15223.0" y2="471.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom5" elementType="C" x2="-6828.0" y2="721.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom6" elementType="R1" x2="-832.0" y2="-5959.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom7" elementType="O" x2="-28711.0" y2="-14091.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom8" elementType="C" x2="-59955.0" y2="-9125.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom9" elementType="N" x2="-59955.0" y2="-17375.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom10" elementType="C" x2="-67100.0" y2="-21499.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom11" elementType="O" x2="-74245.0" y2="-17375.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom12" elementType="C" x2="-67100.0" y2="-29749.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom13" elementType="C" x2="-74245.0" y2="-33874.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom14" elementType="N" x2="-74245.0" y2="-42124.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom15" elementType="C" x2="-81389.0" y2="-46249.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom16" elementType="O" x2="-88534.0" y2="-42124.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom17" elementType="C" x2="-81389.0" y2="-54499.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom18" elementType="O" x2="-74245.0" y2="-58623.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom19" elementType="C" x2="-88534.0" y2="-58623.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom20" elementType="C" x2="-84409.0" y2="-65768.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom21" elementType="C" x2="-92659.0" y2="-51479.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom22" elementType="C" x2="-95679.0" y2="-62748.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom23" elementType="O" x2="-95679.0" y2="-70998.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom24" elementType="P" x2="-102822.0" y2="-75123.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom25" elementType="O" x2="-98697.0" y2="-82268.0" formalCharge="-1"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom26" elementType="O" x2="-106947.0" y2="-67978.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom27" elementType="O" x2="-109967.0" y2="-79248.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom28" elementType="P" x2="-117112.0" y2="-75123.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom29" elementType="O" x2="-121237.0" y2="-82268.0" formalCharge="-1"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom30" elementType="O" x2="-112987.0" y2="-67978.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom31" elementType="O" x2="-124257.0" y2="-70998.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom32" elementType="C" x2="-124257.0" y2="-62748.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom33" elementType="C" x2="-131401.0" y2="-58623.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom34" elementType="O" x2="-138937.0" y2="-61979.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom35" elementType="C" x2="-144457.0" y2="-55849.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom36" elementType="C" x2="-140332.0" y2="-48704.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom37" elementType="O" x2="-143688.0" y2="-41167.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom38" elementType="C" x2="-132264.0" y2="-50419.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom39" elementType="O" x2="-126133.0" y2="-44899.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom40" elementType="P" x2="-127848.0" y2="-36829.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom41" elementType="O" x2="-119778.0" y2="-35114.0" formalCharge="-1"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom42" elementType="O" x2="-135917.0" y2="-38544.0" formalCharge="-1"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom43" elementType="O" x2="-129563.0" y2="-28759.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom44" elementType="N" x2="-150742.0" y2="-61192.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom45" elementType="C" x2="-150112.0" y2="-69418.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom46" elementType="N" x2="-157741.0" y2="-72559.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom47" elementType="C" x2="-163086.0" y2="-66274.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom48" elementType="C" x2="-158760.0" y2="-59249.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom49" elementType="N" x2="-162681.0" y2="-51991.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom50" elementType="C" x2="-170928.0" y2="-51758.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom51" elementType="N" x2="-175252.0" y2="-58782.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom52" elementType="C" x2="-171332.0" y2="-66041.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom53" elementType="N" x2="-175657.0" y2="-73066.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom54" elementType="C" x2="-52812.0" y2="-5000.0"/> <atom id="2-trans-4-cis-dienoyl-CoAs-atom55" elementType="S" x2="-44031.0" y2="-9619.0"/> </atomArray> <bondArray> <bond id="2-trans-4-cis-dienoyl-CoAs-bond1" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom55 2-trans-4-cis-dienoyl-CoAs-atom1" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond2" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom54 2-trans-4-cis-dienoyl-CoAs-atom55" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond3" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom2 2-trans-4-cis-dienoyl-CoAs-atom3" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond4" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom1 2-trans-4-cis-dienoyl-CoAs-atom2" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond5" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom3 2-trans-4-cis-dienoyl-CoAs-atom4" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond6" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom4 2-trans-4-cis-dienoyl-CoAs-atom5" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond7" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom5 2-trans-4-cis-dienoyl-CoAs-atom6" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond8" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom1 2-trans-4-cis-dienoyl-CoAs-atom7" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond9" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom54 2-trans-4-cis-dienoyl-CoAs-atom8" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond10" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom8 2-trans-4-cis-dienoyl-CoAs-atom9" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond11" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom9 2-trans-4-cis-dienoyl-CoAs-atom10" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond12" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom10 2-trans-4-cis-dienoyl-CoAs-atom11" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond13" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom10 2-trans-4-cis-dienoyl-CoAs-atom12" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond14" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom12 2-trans-4-cis-dienoyl-CoAs-atom13" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond15" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom13 2-trans-4-cis-dienoyl-CoAs-atom14" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond16" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom14 2-trans-4-cis-dienoyl-CoAs-atom15" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond17" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom15 2-trans-4-cis-dienoyl-CoAs-atom16" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond18" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom15 2-trans-4-cis-dienoyl-CoAs-atom17" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond19" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom17 2-trans-4-cis-dienoyl-CoAs-atom18" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond20" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom17 2-trans-4-cis-dienoyl-CoAs-atom19" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond21" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom19 2-trans-4-cis-dienoyl-CoAs-atom20" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond22" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom19 2-trans-4-cis-dienoyl-CoAs-atom21" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond23" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom19 2-trans-4-cis-dienoyl-CoAs-atom22" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond24" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom22 2-trans-4-cis-dienoyl-CoAs-atom23" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond25" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom23 2-trans-4-cis-dienoyl-CoAs-atom24" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond26" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom24 2-trans-4-cis-dienoyl-CoAs-atom25" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond27" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom24 2-trans-4-cis-dienoyl-CoAs-atom26" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond28" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom24 2-trans-4-cis-dienoyl-CoAs-atom27" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond29" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom27 2-trans-4-cis-dienoyl-CoAs-atom28" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond30" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom28 2-trans-4-cis-dienoyl-CoAs-atom29" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond31" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom28 2-trans-4-cis-dienoyl-CoAs-atom30" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond32" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom28 2-trans-4-cis-dienoyl-CoAs-atom31" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond33" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom31 2-trans-4-cis-dienoyl-CoAs-atom32" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond34" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom32 2-trans-4-cis-dienoyl-CoAs-atom33" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond35" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom33 2-trans-4-cis-dienoyl-CoAs-atom34" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond36" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom33 2-trans-4-cis-dienoyl-CoAs-atom38" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond37" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom34 2-trans-4-cis-dienoyl-CoAs-atom35" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond38" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom35 2-trans-4-cis-dienoyl-CoAs-atom36" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond39" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom35 2-trans-4-cis-dienoyl-CoAs-atom44" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond40" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom36 2-trans-4-cis-dienoyl-CoAs-atom37" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond41" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom36 2-trans-4-cis-dienoyl-CoAs-atom38" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond42" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom38 2-trans-4-cis-dienoyl-CoAs-atom39" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond43" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom39 2-trans-4-cis-dienoyl-CoAs-atom40" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond44" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom40 2-trans-4-cis-dienoyl-CoAs-atom41" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond45" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom40 2-trans-4-cis-dienoyl-CoAs-atom42" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond46" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom40 2-trans-4-cis-dienoyl-CoAs-atom43" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond47" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom45 2-trans-4-cis-dienoyl-CoAs-atom44" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond48" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom44 2-trans-4-cis-dienoyl-CoAs-atom48" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond49" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom46 2-trans-4-cis-dienoyl-CoAs-atom45" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond50" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom47 2-trans-4-cis-dienoyl-CoAs-atom46" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond51" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom48 2-trans-4-cis-dienoyl-CoAs-atom47" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond52" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom47 2-trans-4-cis-dienoyl-CoAs-atom52" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond53" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom49 2-trans-4-cis-dienoyl-CoAs-atom48" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond54" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom50 2-trans-4-cis-dienoyl-CoAs-atom49" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond55" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom51 2-trans-4-cis-dienoyl-CoAs-atom50" order="1"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond56" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom52 2-trans-4-cis-dienoyl-CoAs-atom51" order="2"/> <bond id="2-trans-4-cis-dienoyl-CoAs-bond57" atomRefs="2-trans-4-cis-dienoyl-CoAs-atom52 2-trans-4-cis-dienoyl-CoAs-atom53" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R1])=CC=CC(=O)SCCNC(CCNC(C(C(COP(OP(OCC3(C(OP(=O)([O-])[O-])C(O)C(N2(C1(N=CN=C(N)C=1N=C2)))O3))(=O)[O-])(=O)[O-])(C)C)O)=O)=O</string> </molecule> </cml>
<atom id="DIETHYLPHOSPHATE-atom1" elementType="O" x2="4362.0" y2="-1535.0" formalCharge="-1"/> <atom id="DIETHYLPHOSPHATE-atom2" elementType="P" x2="4776.0" y2="-2248.0"/> <atom id="DIETHYLPHOSPHATE-atom3" elementType="O" x2="5357.0" y2="-1658.0"/> <atom id="DIETHYLPHOSPHATE-atom4" elementType="O" x2="5357.0" y2="-2829.0"/> <atom id="DIETHYLPHOSPHATE-atom5" elementType="O" x2="4182.0" y2="-2822.0"/> <atom id="DIETHYLPHOSPHATE-atom6" elementType="C" x2="6156.0" y2="-1866.0"/> <atom id="DIETHYLPHOSPHATE-atom7" elementType="C" x2="6735.0" y2="-1278.0"/> <atom id="DIETHYLPHOSPHATE-atom8" elementType="C" x2="5144.0" y2="-3626.0"/> <atom id="DIETHYLPHOSPHATE-atom9" elementType="C" x2="5937.0" y2="-3838.0"/> <bond id="DIETHYLPHOSPHATE-bond1" atomRefs="DIETHYLPHOSPHATE-atom8 DIETHYLPHOSPHATE-atom9" order="1"/> <bond id="DIETHYLPHOSPHATE-bond2" atomRefs="DIETHYLPHOSPHATE-atom4 DIETHYLPHOSPHATE-atom8" order="1"/> <bond id="DIETHYLPHOSPHATE-bond3" atomRefs="DIETHYLPHOSPHATE-atom2 DIETHYLPHOSPHATE-atom4" order="1"/> <bond id="DIETHYLPHOSPHATE-bond4" atomRefs="DIETHYLPHOSPHATE-atom6 DIETHYLPHOSPHATE-atom7" order="1"/> <bond id="DIETHYLPHOSPHATE-bond5" atomRefs="DIETHYLPHOSPHATE-atom1 DIETHYLPHOSPHATE-atom2" order="1"/> <bond id="DIETHYLPHOSPHATE-bond6" atomRefs="DIETHYLPHOSPHATE-atom3 DIETHYLPHOSPHATE-atom6" order="1"/> <bond id="DIETHYLPHOSPHATE-bond7" atomRefs="DIETHYLPHOSPHATE-atom2 DIETHYLPHOSPHATE-atom3" order="1"/> <bond id="DIETHYLPHOSPHATE-bond8" atomRefs="DIETHYLPHOSPHATE-atom2 DIETHYLPHOSPHATE-atom5" order="2"/> <formula concise="H 10 C 4 P 1 O 4"/> 153.094 CCOP(=O)([O-])OCC
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y2="-352950.0"/> <atom id="UBIQUINONE-8-atom52" elementType="O" x2="2194490.0" y2="-84220.0"/> <atom id="UBIQUINONE-8-atom53" elementType="C" x2="2194490.0" y2="-1720.0"/> <bond id="UBIQUINONE-8-bond1" atomRefs="UBIQUINONE-8-atom52 UBIQUINONE-8-atom53" order="1"/> <bond id="UBIQUINONE-8-bond2" atomRefs="UBIQUINONE-8-atom50 UBIQUINONE-8-atom51" order="1"/> <bond id="UBIQUINONE-8-bond3" atomRefs="UBIQUINONE-8-atom44 UBIQUINONE-8-atom46" order="1"/> <bond id="UBIQUINONE-8-bond4" atomRefs="UBIQUINONE-8-atom43 UBIQUINONE-8-atom46" order="1"/> <bond id="UBIQUINONE-8-bond5" atomRefs="UBIQUINONE-8-atom50 UBIQUINONE-8-atom44" order="1"/> <bond id="UBIQUINONE-8-bond6" atomRefs="UBIQUINONE-8-atom34 UBIQUINONE-8-atom42" order="1"/> <bond id="UBIQUINONE-8-bond7" atomRefs="UBIQUINONE-8-atom33 UBIQUINONE-8-atom41" order="1"/> <bond id="UBIQUINONE-8-bond8" atomRefs="UBIQUINONE-8-atom32 UBIQUINONE-8-atom40" order="1"/> <bond id="UBIQUINONE-8-bond9" atomRefs="UBIQUINONE-8-atom31 UBIQUINONE-8-atom39" order="1"/> <bond id="UBIQUINONE-8-bond10" atomRefs="UBIQUINONE-8-atom30 UBIQUINONE-8-atom38" order="1"/> <bond id="UBIQUINONE-8-bond11" atomRefs="UBIQUINONE-8-atom29 UBIQUINONE-8-atom37" order="1"/> <bond id="UBIQUINONE-8-bond12" atomRefs="UBIQUINONE-8-atom28 UBIQUINONE-8-atom36" order="1"/> <bond id="UBIQUINONE-8-bond13" atomRefs="UBIQUINONE-8-atom27 UBIQUINONE-8-atom43" order="1"/> <bond id="UBIQUINONE-8-bond14" atomRefs="UBIQUINONE-8-atom26 UBIQUINONE-8-atom34" order="1"/> <bond id="UBIQUINONE-8-bond15" atomRefs="UBIQUINONE-8-atom25 UBIQUINONE-8-atom33" order="1"/> <bond id="UBIQUINONE-8-bond16" atomRefs="UBIQUINONE-8-atom24 UBIQUINONE-8-atom32" order="1"/> <bond id="UBIQUINONE-8-bond17" atomRefs="UBIQUINONE-8-atom23 UBIQUINONE-8-atom31" order="1"/> <bond id="UBIQUINONE-8-bond18" atomRefs="UBIQUINONE-8-atom22 UBIQUINONE-8-atom30" order="1"/> <bond id="UBIQUINONE-8-bond19" atomRefs="UBIQUINONE-8-atom21 UBIQUINONE-8-atom29" order="1"/> <bond id="UBIQUINONE-8-bond20" atomRefs="UBIQUINONE-8-atom20 UBIQUINONE-8-atom28" order="1"/> <bond id="UBIQUINONE-8-bond21" atomRefs="UBIQUINONE-8-atom49 UBIQUINONE-8-atom45" order="1"/> <bond id="UBIQUINONE-8-bond22" atomRefs="UBIQUINONE-8-atom49 UBIQUINONE-8-atom44" order="2"/> <bond id="UBIQUINONE-8-bond23" atomRefs="UBIQUINONE-8-atom47 UBIQUINONE-8-atom45" order="1"/> <bond id="UBIQUINONE-8-bond24" atomRefs="UBIQUINONE-8-atom47 UBIQUINONE-8-atom43" order="2"/> <bond id="UBIQUINONE-8-bond25" atomRefs="UBIQUINONE-8-atom19 UBIQUINONE-8-atom42" order="2"/> <bond id="UBIQUINONE-8-bond26" atomRefs="UBIQUINONE-8-atom19 UBIQUINONE-8-atom27" order="1"/> <bond id="UBIQUINONE-8-bond27" atomRefs="UBIQUINONE-8-atom18 UBIQUINONE-8-atom41" order="2"/> <bond id="UBIQUINONE-8-bond28" atomRefs="UBIQUINONE-8-atom18 UBIQUINONE-8-atom26" order="1"/> <bond id="UBIQUINONE-8-bond29" atomRefs="UBIQUINONE-8-atom17 UBIQUINONE-8-atom40" order="2"/> <bond id="UBIQUINONE-8-bond30" atomRefs="UBIQUINONE-8-atom17 UBIQUINONE-8-atom25" order="1"/> <bond id="UBIQUINONE-8-bond31" atomRefs="UBIQUINONE-8-atom16 UBIQUINONE-8-atom39" order="2"/> <bond id="UBIQUINONE-8-bond32" atomRefs="UBIQUINONE-8-atom16 UBIQUINONE-8-atom24" order="1"/> <bond id="UBIQUINONE-8-bond33" atomRefs="UBIQUINONE-8-atom15 UBIQUINONE-8-atom38" order="2"/> <bond id="UBIQUINONE-8-bond34" atomRefs="UBIQUINONE-8-atom15 UBIQUINONE-8-atom23" order="1"/> <bond id="UBIQUINONE-8-bond35" atomRefs="UBIQUINONE-8-atom14 UBIQUINONE-8-atom37" order="2"/> <bond id="UBIQUINONE-8-bond36" atomRefs="UBIQUINONE-8-atom14 UBIQUINONE-8-atom22" order="1"/> <bond id="UBIQUINONE-8-bond37" atomRefs="UBIQUINONE-8-atom13 UBIQUINONE-8-atom36" order="2"/> <bond id="UBIQUINONE-8-bond38" atomRefs="UBIQUINONE-8-atom13 UBIQUINONE-8-atom21" order="1"/> <bond id="UBIQUINONE-8-bond39" atomRefs="UBIQUINONE-8-atom12 UBIQUINONE-8-atom35" order="2"/> <bond id="UBIQUINONE-8-bond40" atomRefs="UBIQUINONE-8-atom12 UBIQUINONE-8-atom20" order="1"/> <bond id="UBIQUINONE-8-bond41" atomRefs="UBIQUINONE-8-atom11 UBIQUINONE-8-atom46" order="2"/> <bond id="UBIQUINONE-8-bond42" atomRefs="UBIQUINONE-8-atom10 UBIQUINONE-8-atom45" order="2"/> <bond id="UBIQUINONE-8-bond43" atomRefs="UBIQUINONE-8-atom9 UBIQUINONE-8-atom42" order="1"/> <bond id="UBIQUINONE-8-bond44" atomRefs="UBIQUINONE-8-atom8 UBIQUINONE-8-atom41" order="1"/> <bond id="UBIQUINONE-8-bond45" atomRefs="UBIQUINONE-8-atom7 UBIQUINONE-8-atom40" order="1"/> <bond id="UBIQUINONE-8-bond46" atomRefs="UBIQUINONE-8-atom6 UBIQUINONE-8-atom39" order="1"/> <bond id="UBIQUINONE-8-bond47" atomRefs="UBIQUINONE-8-atom5 UBIQUINONE-8-atom38" order="1"/> <bond id="UBIQUINONE-8-bond48" atomRefs="UBIQUINONE-8-atom4 UBIQUINONE-8-atom37" order="1"/> <bond id="UBIQUINONE-8-bond49" atomRefs="UBIQUINONE-8-atom3 UBIQUINONE-8-atom36" order="1"/> <bond id="UBIQUINONE-8-bond50" atomRefs="UBIQUINONE-8-atom2 UBIQUINONE-8-atom35" order="1"/> <bond id="UBIQUINONE-8-bond51" atomRefs="UBIQUINONE-8-atom1 UBIQUINONE-8-atom35" order="1"/> <bond id="UBIQUINONE-8-bond52" atomRefs="UBIQUINONE-8-atom47 UBIQUINONE-8-atom48" order="1"/> <bond id="UBIQUINONE-8-bond53" atomRefs="UBIQUINONE-8-atom49 UBIQUINONE-8-atom52" order="1"/> <formula concise="H 74 O 4 C 49"/> 727.121 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(=O)C(OC)=C(OC)C(=O)1)
<cml> <molecule id="Protein-Glutamates" title="a [protein]-L-glutamate" formalCharge="0" dictRef="dictProtein-Glutamates"> <atomArray> <atom id="Protein-Glutamates-atom1" elementType="Protein" x2="-10159.0" y2="-4634.0"/> <atom id="Protein-Glutamates-atom2" elementType="C" x2="-3014.0" y2="-8759.0"/> <atom id="Protein-Glutamates-atom3" elementType="C" x2="4130.0" y2="-4634.0"/> <atom id="Protein-Glutamates-atom4" elementType="C" x2="11275.0" y2="-8759.0"/> <atom id="Protein-Glutamates-atom5" elementType="C" x2="18420.0" y2="-4634.0"/> <atom id="Protein-Glutamates-atom6" elementType="C" x2="25565.0" y2="-8759.0"/> <atom id="Protein-Glutamates-atom7" elementType="O" x2="32709.0" y2="-4634.0"/> <atom id="Protein-Glutamates-atom8" elementType="O" x2="-3014.0" y2="-17009.0"/> <atom id="Protein-Glutamates-atom9" elementType="N" x2="4130.0" y2="3616.0"/> <atom id="Protein-Glutamates-atom10" elementType="Protein" x2="-3014.0" y2="7741.0"/> <atom id="Protein-Glutamates-atom11" elementType="O" x2="25565.0" y2="-17009.0"/> </atomArray> <bondArray> <bond id="Protein-Glutamates-bond1" atomRefs="Protein-Glutamates-atom1 Protein-Glutamates-atom2" order="1"/> <bond id="Protein-Glutamates-bond2" atomRefs="Protein-Glutamates-atom2 Protein-Glutamates-atom3" order="1"/> <bond id="Protein-Glutamates-bond3" atomRefs="Protein-Glutamates-atom3 Protein-Glutamates-atom4" order="1"/> <bond id="Protein-Glutamates-bond4" atomRefs="Protein-Glutamates-atom4 Protein-Glutamates-atom5" order="1"/> <bond id="Protein-Glutamates-bond5" atomRefs="Protein-Glutamates-atom5 Protein-Glutamates-atom6" order="1"/> <bond id="Protein-Glutamates-bond6" atomRefs="Protein-Glutamates-atom6 Protein-Glutamates-atom7" order="1"/> <bond id="Protein-Glutamates-bond7" atomRefs="Protein-Glutamates-atom2 Protein-Glutamates-atom8" order="2"/> <bond id="Protein-Glutamates-bond8" atomRefs="Protein-Glutamates-atom3 Protein-Glutamates-atom9" order="1"/> <bond id="Protein-Glutamates-bond9" atomRefs="Protein-Glutamates-atom9 Protein-Glutamates-atom10" order="1"/> <bond id="Protein-Glutamates-bond10" atomRefs="Protein-Glutamates-atom6 Protein-Glutamates-atom11" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(O)CCC(N[Protein])C(=O)[Protein]</string> </molecule> </cml>
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DEAMIDO-NAD-atom17" order="1"/> <bond id="DEAMIDO-NAD-bond8" atomRefs="DEAMIDO-NAD-atom37 DEAMIDO-NAD-atom13" order="1"/> <bond id="DEAMIDO-NAD-bond9" atomRefs="DEAMIDO-NAD-atom36 DEAMIDO-NAD-atom42" order="1"/> <bond id="DEAMIDO-NAD-bond10" atomRefs="DEAMIDO-NAD-atom35 DEAMIDO-NAD-atom4" order="2"/> <bond id="DEAMIDO-NAD-bond11" atomRefs="DEAMIDO-NAD-atom33 DEAMIDO-NAD-atom21" order="1"/> <bond id="DEAMIDO-NAD-bond12" atomRefs="DEAMIDO-NAD-atom32 DEAMIDO-NAD-atom44" order="2"/> <bond id="DEAMIDO-NAD-bond13" atomRefs="DEAMIDO-NAD-atom31 DEAMIDO-NAD-atom25" order="1"/> <bond id="DEAMIDO-NAD-bond14" atomRefs="DEAMIDO-NAD-atom31 DEAMIDO-NAD-atom34" order="1"/> <bond id="DEAMIDO-NAD-bond15" atomRefs="DEAMIDO-NAD-atom30 DEAMIDO-NAD-atom3" order="1"/> <bond id="DEAMIDO-NAD-bond16" atomRefs="DEAMIDO-NAD-atom29 DEAMIDO-NAD-atom24" order="2"/> <bond id="DEAMIDO-NAD-bond17" atomRefs="DEAMIDO-NAD-atom28 DEAMIDO-NAD-atom38" order="1"/> <bond id="DEAMIDO-NAD-bond18" atomRefs="DEAMIDO-NAD-atom27 DEAMIDO-NAD-atom15" order="1"/> <bond id="DEAMIDO-NAD-bond19" atomRefs="DEAMIDO-NAD-atom26 DEAMIDO-NAD-atom38" order="1"/> <bond id="DEAMIDO-NAD-bond20" atomRefs="DEAMIDO-NAD-atom25 DEAMIDO-NAD-atom26" order="1"/> <bond id="DEAMIDO-NAD-bond21" atomRefs="DEAMIDO-NAD-atom24 DEAMIDO-NAD-atom2" order="1"/> <bond id="DEAMIDO-NAD-bond22" atomRefs="DEAMIDO-NAD-atom23 DEAMIDO-NAD-atom24" order="1"/> <bond id="DEAMIDO-NAD-bond23" atomRefs="DEAMIDO-NAD-atom22 DEAMIDO-NAD-atom10" order="2"/> <bond id="DEAMIDO-NAD-bond24" atomRefs="DEAMIDO-NAD-atom21 DEAMIDO-NAD-atom11" order="1"/> <bond id="DEAMIDO-NAD-bond25" atomRefs="DEAMIDO-NAD-atom21 DEAMIDO-NAD-atom13" order="1"/> <bond id="DEAMIDO-NAD-bond26" atomRefs="DEAMIDO-NAD-atom20 DEAMIDO-NAD-atom42" order="1"/> <bond id="DEAMIDO-NAD-bond27" atomRefs="DEAMIDO-NAD-atom19 DEAMIDO-NAD-atom1" order="2"/> <bond id="DEAMIDO-NAD-bond28" atomRefs="DEAMIDO-NAD-atom18 DEAMIDO-NAD-atom13" order="1"/> <bond id="DEAMIDO-NAD-bond29" atomRefs="DEAMIDO-NAD-atom17 DEAMIDO-NAD-atom24" order="1"/> <bond id="DEAMIDO-NAD-bond30" atomRefs="DEAMIDO-NAD-atom16 DEAMIDO-NAD-atom12" order="1"/> <bond id="DEAMIDO-NAD-bond31" atomRefs="DEAMIDO-NAD-atom15 DEAMIDO-NAD-atom33" order="1"/> <bond id="DEAMIDO-NAD-bond32" atomRefs="DEAMIDO-NAD-atom15 DEAMIDO-NAD-atom37" order="1"/> <bond id="DEAMIDO-NAD-bond33" atomRefs="DEAMIDO-NAD-atom14 DEAMIDO-NAD-atom9" order="1"/> <bond id="DEAMIDO-NAD-bond34" atomRefs="DEAMIDO-NAD-atom14 DEAMIDO-NAD-atom12" order="1"/> <bond id="DEAMIDO-NAD-bond35" atomRefs="DEAMIDO-NAD-atom12 DEAMIDO-NAD-atom34" order="1"/> <bond id="DEAMIDO-NAD-bond36" atomRefs="DEAMIDO-NAD-atom11 DEAMIDO-NAD-atom39" order="1"/> <bond id="DEAMIDO-NAD-bond37" atomRefs="DEAMIDO-NAD-atom10 DEAMIDO-NAD-atom19" order="1"/> <bond id="DEAMIDO-NAD-bond38" atomRefs="DEAMIDO-NAD-atom9 DEAMIDO-NAD-atom31" order="1"/> <bond id="DEAMIDO-NAD-bond39" atomRefs="DEAMIDO-NAD-atom8 DEAMIDO-NAD-atom34" order="1"/> <bond id="DEAMIDO-NAD-bond40" atomRefs="DEAMIDO-NAD-atom7 DEAMIDO-NAD-atom38" order="2"/> <bond id="DEAMIDO-NAD-bond41" atomRefs="DEAMIDO-NAD-atom6 DEAMIDO-NAD-atom39" order="1"/> <bond id="DEAMIDO-NAD-bond42" atomRefs="DEAMIDO-NAD-atom6 DEAMIDO-NAD-atom32" order="1"/> <bond id="DEAMIDO-NAD-bond43" atomRefs="DEAMIDO-NAD-atom5 DEAMIDO-NAD-atom37" order="1"/> <bond id="DEAMIDO-NAD-bond44" atomRefs="DEAMIDO-NAD-atom4 DEAMIDO-NAD-atom22" order="1"/> <bond id="DEAMIDO-NAD-bond45" atomRefs="DEAMIDO-NAD-atom4 DEAMIDO-NAD-atom14" order="1"/> <bond id="DEAMIDO-NAD-bond46" atomRefs="DEAMIDO-NAD-atom3 DEAMIDO-NAD-atom10" order="1"/> <bond id="DEAMIDO-NAD-bond47" atomRefs="DEAMIDO-NAD-atom2 DEAMIDO-NAD-atom27" order="1"/> <bond id="DEAMIDO-NAD-bond48" atomRefs="DEAMIDO-NAD-atom1 DEAMIDO-NAD-atom35" order="1"/> <formula concise="H 24 P 2 N 6 O 15 C 21"/> 662.399 C(OP(=O)([O-])OP([O-])(OCC3(C(O)C(O)C(N1(C2(C(N=C1)=C(N=CN=2)N)))O3))=O)C5(OC([N+]4(C=C(C([O-])=O)C=CC=4))C(C(O)5)O)
<cml> <molecule id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE" title="a procollagen 5-(galactosyloxy)-L-lysine" formalCharge="0" dictRef="dictPROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE"> <atomArray> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom1" elementType="N" x2="3637.0" y2="-5600.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom2" elementType="O" x2="8487.0" y2="-9800.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom3" elementType="O" x2="10912.0" y2="-4200.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom4" elementType="O" x2="0.0" y2="-3500.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom5" elementType="O" x2="3637.0" y2="0.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom6" elementType="O" x2="1212.0" y2="-1400.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom7" elementType="O" x2="6062.0" y2="-1400.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom8" elementType="R" x2="13337.0" y2="-5600.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom9" elementType="R" x2="7275.0" y2="-7700.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom10" elementType="C" x2="4850.0" y2="-6300.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom11" elementType="C" x2="1212.0" y2="-4200.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom12" elementType="C" x2="7275.0" y2="-6300.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom13" elementType="C" x2="8487.0" y2="-5600.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom14" elementType="N" x2="12124.0" y2="-6300.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom15" elementType="N" x2="9700.0" y2="-7700.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom16" elementType="O" x2="6062.0" y2="-4200.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom17" elementType="O" x2="3637.0" y2="-4200.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom18" elementType="C" x2="8487.0" y2="-8400.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom19" elementType="C" x2="10912.0" y2="-5600.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom20" elementType="C" x2="6062.0" y2="-5600.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom21" elementType="C" x2="3637.0" y2="-1400.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom22" elementType="C" x2="2425.0" y2="-2100.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom23" elementType="C" x2="4850.0" y2="-2100.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom24" elementType="C" x2="9700.0" y2="-6300.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom25" elementType="C" x2="2425.0" y2="-3500.0"/> <atom id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom26" elementType="C" x2="4850.0" y2="-3500.0"/> </atomArray> <bondArray> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond1" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom23 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom26" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond2" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom22 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom25" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond3" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom21 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom23" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond4" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom21 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom22" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond5" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom19 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom24" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond6" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom17 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom26" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond7" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom17 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom25" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond8" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom16 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom26" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond9" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom20 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom16" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond10" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom24 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom15" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond11" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom15 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom18" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond12" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom14 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom19" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond13" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom13 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom24" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond14" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom12 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom20" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond15" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom12 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom13" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond16" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom25 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom11" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond17" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom10 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom20" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond18" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom9 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom18" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond19" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom8 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom14" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond20" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom23 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom7" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond21" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom22 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom6" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond22" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom21 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom5" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond23" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom4 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom11" order="1"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond24" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom3 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom19" order="2"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond25" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom2 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom18" order="2"/> <bond id="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-bond26" atomRefs="PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom1 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE-atom10" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(N)C(CCC(NC(=O)[R])C(=O)N[R])OC1(OC(CO)C(O)C(O)C(O)1)</string> </molecule> </cml>
<atom id="Heparan-glucuronate-terminal-atom1" elementType="O" x2="-2567.0" y2="1456.0"/> <atom id="Heparan-glucuronate-terminal-atom2" elementType="O" x2="-4002.0" y2="1456.0"/> <atom id="Heparan-glucuronate-terminal-atom3" elementType="O" x2="-3977.0" y2="4038.0"/> <atom id="Heparan-glucuronate-terminal-atom4" elementType="O" x2="-5419.0" y2="3106.0"/> <atom id="Heparan-glucuronate-terminal-atom5" elementType="O" x2="-6052.0" y2="1988.0"/> <atom id="Heparan-glucuronate-terminal-atom6" elementType="C" x2="-2566.0" y2="3108.0"/> <atom id="Heparan-glucuronate-terminal-atom7" elementType="Heparan-Sulfate" x2="-1369.0" y2="554.0"/> <atom id="Heparan-glucuronate-terminal-atom8" elementType="C" x2="-3279.0" y2="1866.0"/> <atom id="Heparan-glucuronate-terminal-atom9" elementType="C" x2="-3279.0" y2="2693.0"/> <atom id="Heparan-glucuronate-terminal-atom10" elementType="C" x2="-4002.0" y2="3106.0"/> <atom id="Heparan-glucuronate-terminal-atom11" elementType="C" x2="-4714.0" y2="2693.0"/> <atom id="Heparan-glucuronate-terminal-atom12" elementType="C" x2="-4714.0" y2="1866.0"/> <atom id="Heparan-glucuronate-terminal-atom13" elementType="C" x2="-5419.0" y2="1456.0"/> <atom id="Heparan-glucuronate-terminal-atom14" elementType="O" x2="-5831.0" y2="742.0" formalCharge="-1"/> <bond id="Heparan-glucuronate-terminal-bond1" atomRefs="Heparan-glucuronate-terminal-atom1 Heparan-glucuronate-terminal-atom7" order="1"/> <bond id="Heparan-glucuronate-terminal-bond2" atomRefs="Heparan-glucuronate-terminal-atom8 Heparan-glucuronate-terminal-atom1" order="1"/> <bond id="Heparan-glucuronate-terminal-bond3" atomRefs="Heparan-glucuronate-terminal-atom2 Heparan-glucuronate-terminal-atom8" order="1"/> <bond id="Heparan-glucuronate-terminal-bond4" atomRefs="Heparan-glucuronate-terminal-atom2 Heparan-glucuronate-terminal-atom12" order="1"/> <bond id="Heparan-glucuronate-terminal-bond5" atomRefs="Heparan-glucuronate-terminal-atom10 Heparan-glucuronate-terminal-atom3" order="1"/> <bond id="Heparan-glucuronate-terminal-bond6" atomRefs="Heparan-glucuronate-terminal-atom11 Heparan-glucuronate-terminal-atom4" order="1"/> <bond id="Heparan-glucuronate-terminal-bond7" atomRefs="Heparan-glucuronate-terminal-atom5 Heparan-glucuronate-terminal-atom13" order="2"/> <bond id="Heparan-glucuronate-terminal-bond8" atomRefs="Heparan-glucuronate-terminal-atom9 Heparan-glucuronate-terminal-atom6" order="1"/> <bond id="Heparan-glucuronate-terminal-bond9" atomRefs="Heparan-glucuronate-terminal-atom8 Heparan-glucuronate-terminal-atom9" order="1"/> <bond id="Heparan-glucuronate-terminal-bond10" atomRefs="Heparan-glucuronate-terminal-atom9 Heparan-glucuronate-terminal-atom10" order="1"/> <bond id="Heparan-glucuronate-terminal-bond11" atomRefs="Heparan-glucuronate-terminal-atom10 Heparan-glucuronate-terminal-atom11" order="1"/> <bond id="Heparan-glucuronate-terminal-bond12" atomRefs="Heparan-glucuronate-terminal-atom11 Heparan-glucuronate-terminal-atom12" order="1"/> <bond id="Heparan-glucuronate-terminal-bond13" atomRefs="Heparan-glucuronate-terminal-atom12 Heparan-glucuronate-terminal-atom13" order="1"/> <bond id="Heparan-glucuronate-terminal-bond14" atomRefs="Heparan-glucuronate-terminal-atom13 Heparan-glucuronate-terminal-atom14" order="1"/> <formula concise=""/> CC1(C(C(C(C([O-])=O)OC1O[heparan sulfate])O)O)
<cml> <molecule id="Protein-Tyrosines" title="a [protein]-L-tyrosine" formalCharge="0" dictRef="dictProtein-Tyrosines"> <atomArray> <atom id="Protein-Tyrosines-atom1" elementType="C" x2="-3047.0" y2="-20433.0"/> <atom id="Protein-Tyrosines-atom2" elementType="O" x2="19164.0" y2="-2538.0"/> <atom id="Protein-Tyrosines-atom3" elementType="C" x2="-17261.0" y2="-12311.0"/> <atom id="Protein-Tyrosines-atom4" elementType="C" x2="11169.0" y2="-12183.0"/> <atom id="Protein-Tyrosines-atom5" elementType="C" x2="4061.0" y2="-7995.0"/> <atom id="Protein-Tyrosines-atom6" elementType="C" x2="-3047.0" y2="-12183.0"/> <atom id="Protein-Tyrosines-atom7" elementType="C" x2="-17261.0" y2="-20306.0"/> <atom id="Protein-Tyrosines-atom8" elementType="C" x2="-10153.0" y2="-8122.0"/> <atom id="Protein-Tyrosines-atom9" elementType="C" x2="-10153.0" y2="-24494.0"/> <atom id="Protein-Tyrosines-atom10" elementType="C" x2="19164.0" y2="-7360.0"/> <atom id="Protein-Tyrosines-atom11" elementType="N" x2="11169.0" y2="-17641.0"/> <atom id="Protein-Tyrosines-atom12" elementType="Protein" x2="12878.0" y2="-30619.0"/> <atom id="Protein-Tyrosines-atom13" elementType="C" x2="17003.0" y2="-23475.0"/> <atom id="Protein-Tyrosines-atom14" elementType="O" x2="25253.0" y2="-23475.0"/> <atom id="Protein-Tyrosines-atom15" elementType="N" x2="25214.0" y2="-12969.0"/> <atom id="Protein-Tyrosines-atom16" elementType="Protein" x2="32359.0" y2="-8844.0"/> <atom id="Protein-Tyrosines-atom17" elementType="O" x2="-24561.0" y2="-24149.0"/> </atomArray> <bondArray> <bond id="Protein-Tyrosines-bond1" atomRefs="Protein-Tyrosines-atom15 Protein-Tyrosines-atom16" order="1"/> <bond id="Protein-Tyrosines-bond2" atomRefs="Protein-Tyrosines-atom13 Protein-Tyrosines-atom14" order="2"/> <bond id="Protein-Tyrosines-bond3" atomRefs="Protein-Tyrosines-atom13 Protein-Tyrosines-atom12" order="1"/> <bond id="Protein-Tyrosines-bond4" atomRefs="Protein-Tyrosines-atom11 Protein-Tyrosines-atom13" order="1"/> <bond id="Protein-Tyrosines-bond5" atomRefs="Protein-Tyrosines-atom1 Protein-Tyrosines-atom9" order="1"/> <bond id="Protein-Tyrosines-bond6" atomRefs="Protein-Tyrosines-atom3 Protein-Tyrosines-atom8" order="2"/> <bond id="Protein-Tyrosines-bond7" atomRefs="Protein-Tyrosines-atom4 Protein-Tyrosines-atom10" order="1"/> <bond id="Protein-Tyrosines-bond8" atomRefs="Protein-Tyrosines-atom4 Protein-Tyrosines-atom11" order="1"/> <bond id="Protein-Tyrosines-bond9" atomRefs="Protein-Tyrosines-atom5 Protein-Tyrosines-atom4" order="1"/> <bond id="Protein-Tyrosines-bond10" atomRefs="Protein-Tyrosines-atom6 Protein-Tyrosines-atom5" order="1"/> <bond id="Protein-Tyrosines-bond11" atomRefs="Protein-Tyrosines-atom6 Protein-Tyrosines-atom1" order="2"/> <bond id="Protein-Tyrosines-bond12" atomRefs="Protein-Tyrosines-atom7 Protein-Tyrosines-atom3" order="1"/> <bond id="Protein-Tyrosines-bond13" atomRefs="Protein-Tyrosines-atom8 Protein-Tyrosines-atom6" order="1"/> <bond id="Protein-Tyrosines-bond14" atomRefs="Protein-Tyrosines-atom9 Protein-Tyrosines-atom7" order="2"/> <bond id="Protein-Tyrosines-bond15" atomRefs="Protein-Tyrosines-atom17 Protein-Tyrosines-atom7" order="1"/> <bond id="Protein-Tyrosines-bond16" atomRefs="Protein-Tyrosines-atom10 Protein-Tyrosines-atom2" order="2"/> <bond id="Protein-Tyrosines-bond17" atomRefs="Protein-Tyrosines-atom10 Protein-Tyrosines-atom15" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(N[Protein])(=O)C(CC1(C=CC(O)=CC=1))NC([Protein])=O</string> </molecule> </cml>
<cml> <molecule id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH" title="1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate" formalCharge="-5" dictRef="dict1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH"> <atomArray> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom1" elementType="O" x2="8632.0" y2="-1267.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom2" elementType="O" x2="9045.0" y2="-3411.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom3" elementType="O" x2="840.0" y2="-4935.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom4" elementType="O" x2="3078.0" y2="0.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom5" elementType="O" x2="5332.0" y2="-3300.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom6" elementType="O" x2="1650.0" y2="-2475.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom7" elementType="O" x2="3078.0" y2="-4950.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom8" elementType="O" x2="4507.0" y2="-2475.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom9" elementType="O" x2="840.0" y2="-3285.0" formalCharge="-1"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom10" elementType="O" x2="0.0" y2="-4119.0" formalCharge="-1"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom11" elementType="O" x2="3903.0" y2="-825.0" formalCharge="-1"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom12" elementType="O" x2="2253.0" y2="-825.0" formalCharge="-1"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom13" elementType="O" x2="5332.0" y2="-4950.0" formalCharge="-1"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom14" elementType="R" x2="9870.0" y2="-1982.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom15" elementType="R" x2="9045.0" y2="-4839.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom16" elementType="C" x2="7807.0" y2="-2696.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom17" elementType="C" x2="6570.0" y2="-3411.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom18" elementType="O" x2="8632.0" y2="-2696.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom19" elementType="O" x2="6157.0" y2="-4125.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom20" elementType="O" x2="7807.0" y2="-4125.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom21" elementType="O" x2="1650.0" y2="-4125.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom22" elementType="O" x2="3078.0" y2="-1650.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom23" elementType="O" x2="4507.0" y2="-4125.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom24" elementType="C" x2="9045.0" y2="-1982.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom25" elementType="C" x2="8632.0" y2="-4125.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom26" elementType="C" x2="7395.0" y2="-3411.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom27" elementType="C" x2="2364.0" y2="-2888.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom28" elementType="C" x2="3078.0" y2="-4125.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom29" elementType="C" x2="3793.0" y2="-2888.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom30" elementType="C" x2="2364.0" y2="-3712.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom31" elementType="C" x2="3078.0" y2="-2475.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom32" elementType="C" x2="3793.0" y2="-3712.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom33" elementType="P" x2="825.0" y2="-4110.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom34" elementType="P" x2="3078.0" y2="-825.0"/> <atom id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom35" elementType="P" x2="5332.0" y2="-4125.0"/> </atomArray> <bondArray> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond1" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom29 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom32" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond2" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom29 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom31" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond3" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom28 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom32" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond4" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom28 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom30" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond5" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom27 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom31" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond6" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom27 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom30" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond7" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom23 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom35" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond8" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom32 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom23" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond9" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom22 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom34" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond10" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom31 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom22" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond11" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom21 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom33" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond12" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom30 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom21" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond13" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom20 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom26" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond14" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom20 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom25" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond15" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom19 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom35" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond16" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom18 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom24" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond17" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom17 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom26" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond18" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom17 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom19" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond19" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom16 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom26" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond20" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom16 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom18" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond21" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom15 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom25" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond22" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom14 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom24" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond23" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom13 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom35" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond24" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom12 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom34" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond25" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom11 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom34" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond26" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom10 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom33" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond27" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom9 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom33" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond28" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom29 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom8" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond29" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom28 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom7" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond30" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom27 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom6" order="1"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond31" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom5 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom35" order="2"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond32" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom4 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom34" order="2"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond33" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom3 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom33" order="2"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond34" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom2 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom25" order="2"/> <bond id="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-bond35" atomRefs="1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom1 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH-atom24" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OC(=O)[R])C(COP(=O)([O-])OC1(C(O)C(OP(=O)([O-])[O-])C(O)C(OP(=O)([O-])[O-])C(O)1))OC(=O)[R]</string> </molecule> </cml>
<atom id="THR-atom1" elementType="O" x2="1614.0" y2="1076.0" formalCharge="-1"/> <atom id="THR-atom2" elementType="C" x2="1542.0" y2="1036.0"/> <atom id="THR-atom3" elementType="C" x2="1470.0" y2="1076.0"/> <atom id="THR-atom4" elementType="C" x2="1400.0" y2="1036.0"/> <atom id="THR-atom5" elementType="C" x2="1328.0" y2="1076.0"/> <atom id="THR-atom6" elementType="O" x2="1542.0" y2="953.0"/> <atom id="THR-atom7" elementType="N" x2="1470.0" y2="1159.0" formalCharge="1"/> <atom id="THR-atom8" elementType="O" x2="1400.0" y2="953.0"/> <bond id="THR-bond1" atomRefs="THR-atom1 THR-atom2" order="1"/> <bond id="THR-bond2" atomRefs="THR-atom2 THR-atom3" order="1"/> <bond id="THR-bond3" atomRefs="THR-atom3 THR-atom4" order="1"/> <bond id="THR-bond4" atomRefs="THR-atom4 THR-atom5" order="1"/> <bond id="THR-bond5" atomRefs="THR-atom2 THR-atom6" order="2"/> <bond id="THR-bond6" atomRefs="THR-atom3 THR-atom7" order="1"/> <bond id="THR-bond7" atomRefs="THR-atom4 THR-atom8" order="1"/> <formula concise="H 9 N 1 C 4 O 3"/> 119.12 CC(O)C([N+])C(=O)[O-]
<atom id="P-CHLOROPHENYLALANINE-atom1" elementType="C" x2="-18751.0" y2="-14019.0"/> <atom id="P-CHLOROPHENYLALANINE-atom2" elementType="CL" x2="-26810.0" y2="-14019.0"/> <atom id="P-CHLOROPHENYLALANINE-atom3" elementType="C" x2="-14456.0" y2="-6922.0"/> <atom id="P-CHLOROPHENYLALANINE-atom4" elementType="C" x2="19976.0" y2="-18751.0"/> <atom id="P-CHLOROPHENYLALANINE-atom5" elementType="N" x2="11740.0" y2="-5694.0" formalCharge="1"/> <atom id="P-CHLOROPHENYLALANINE-atom6" elementType="C" x2="4292.0" y2="-18223.0"/> <atom id="P-CHLOROPHENYLALANINE-atom7" elementType="C" x2="11740.0" y2="-13756.0"/> <atom id="P-CHLOROPHENYLALANINE-atom8" elementType="C" x2="-6397.0" y2="-21204.0"/> <atom id="P-CHLOROPHENYLALANINE-atom9" elementType="O" x2="26722.0" y2="-14456.0" formalCharge="-1"/> <atom id="P-CHLOROPHENYLALANINE-atom10" elementType="O" x2="19976.0" y2="-26810.0"/> <atom id="P-CHLOROPHENYLALANINE-atom11" elementType="C" x2="-14544.0" y2="-21204.0"/> <atom id="P-CHLOROPHENYLALANINE-atom12" elementType="C" x2="-6308.0" y2="-6922.0"/> <atom id="P-CHLOROPHENYLALANINE-atom13" elementType="C" x2="-2190.0" y2="-14019.0"/> <bond id="P-CHLOROPHENYLALANINE-bond1" atomRefs="P-CHLOROPHENYLALANINE-atom13 P-CHLOROPHENYLALANINE-atom6" order="1"/> <bond id="P-CHLOROPHENYLALANINE-bond2" atomRefs="P-CHLOROPHENYLALANINE-atom13 P-CHLOROPHENYLALANINE-atom12" order="2"/> <bond id="P-CHLOROPHENYLALANINE-bond3" atomRefs="P-CHLOROPHENYLALANINE-atom11 P-CHLOROPHENYLALANINE-atom8" order="2"/> <bond id="P-CHLOROPHENYLALANINE-bond4" atomRefs="P-CHLOROPHENYLALANINE-atom10 P-CHLOROPHENYLALANINE-atom4" order="2"/> <bond id="P-CHLOROPHENYLALANINE-bond5" atomRefs="P-CHLOROPHENYLALANINE-atom9 P-CHLOROPHENYLALANINE-atom4" order="1"/> <bond id="P-CHLOROPHENYLALANINE-bond6" atomRefs="P-CHLOROPHENYLALANINE-atom8 P-CHLOROPHENYLALANINE-atom13" order="1"/> <bond id="P-CHLOROPHENYLALANINE-bond7" atomRefs="P-CHLOROPHENYLALANINE-atom7 P-CHLOROPHENYLALANINE-atom4" order="1"/> <bond id="P-CHLOROPHENYLALANINE-bond8" atomRefs="P-CHLOROPHENYLALANINE-atom6 P-CHLOROPHENYLALANINE-atom7" order="1"/> <bond id="P-CHLOROPHENYLALANINE-bond9" atomRefs="P-CHLOROPHENYLALANINE-atom5 P-CHLOROPHENYLALANINE-atom7" order="1"/> <bond id="P-CHLOROPHENYLALANINE-bond10" atomRefs="P-CHLOROPHENYLALANINE-atom12 P-CHLOROPHENYLALANINE-atom3" order="1"/> <bond id="P-CHLOROPHENYLALANINE-bond11" atomRefs="P-CHLOROPHENYLALANINE-atom2 P-CHLOROPHENYLALANINE-atom1" order="1"/> <bond id="P-CHLOROPHENYLALANINE-bond12" atomRefs="P-CHLOROPHENYLALANINE-atom3 P-CHLOROPHENYLALANINE-atom1" order="2"/> <bond id="P-CHLOROPHENYLALANINE-bond13" atomRefs="P-CHLOROPHENYLALANINE-atom1 P-CHLOROPHENYLALANINE-atom11" order="1"/> <formula concise="H 10 O 2 N 1 CL 1 C 9"/> 199.636 C1(C=CC(=CC=1)CC([N+])C([O-])=O)Cl
<cml> <molecule id="11-Beta-Hydroxysteroids1" title="an 11-beta-hydroxysteroid" formalCharge="0" dictRef="dict11-Beta-Hydroxysteroids1"> <atomArray> <atom id="11-Beta-Hydroxysteroids1-atom1" elementType="C" x2="6062.0" y2="-5600.0"/> <atom id="11-Beta-Hydroxysteroids1-atom2" elementType="C" x2="2425.0" y2="-3500.0"/> <atom id="11-Beta-Hydroxysteroids1-atom3" elementType="O" x2="2425.0" y2="-4900.0"/> <atom id="11-Beta-Hydroxysteroids1-atom4" elementType="R" x2="7826.0" y2="-5964.0"/> <atom id="11-Beta-Hydroxysteroids1-atom5" elementType="C" x2="0.0" y2="-700.0"/> <atom id="11-Beta-Hydroxysteroids1-atom6" elementType="C" x2="0.0" y2="-2100.0"/> <atom id="11-Beta-Hydroxysteroids1-atom7" elementType="C" x2="1212.0" y2="0.0"/> <atom id="11-Beta-Hydroxysteroids1-atom8" elementType="C" x2="8217.0" y2="-3500.0"/> <atom id="11-Beta-Hydroxysteroids1-atom9" elementType="C" x2="3637.0" y2="0.0"/> <atom id="11-Beta-Hydroxysteroids1-atom10" elementType="C" x2="4850.0" y2="-700.0"/> <atom id="11-Beta-Hydroxysteroids1-atom11" elementType="C" x2="7394.0" y2="-2367.0"/> <atom id="11-Beta-Hydroxysteroids1-atom12" elementType="C" x2="1212.0" y2="-2800.0"/> <atom id="11-Beta-Hydroxysteroids1-atom13" elementType="C" x2="4850.0" y2="-4900.0"/> <atom id="11-Beta-Hydroxysteroids1-atom14" elementType="C" x2="3637.0" y2="-4200.0"/> <atom id="11-Beta-Hydroxysteroids1-atom15" elementType="C" x2="7394.0" y2="-4633.0"/> <atom id="11-Beta-Hydroxysteroids1-atom16" elementType="C" x2="2425.0" y2="-700.0"/> <atom id="11-Beta-Hydroxysteroids1-atom17" elementType="C" x2="4850.0" y2="-2100.0"/> <atom id="11-Beta-Hydroxysteroids1-atom18" elementType="C" x2="6062.0" y2="-2800.0"/> <atom id="11-Beta-Hydroxysteroids1-atom19" elementType="C" x2="3637.0" y2="-2800.0"/> <atom id="11-Beta-Hydroxysteroids1-atom20" elementType="C" x2="6062.0" y2="-4200.0"/> <atom id="11-Beta-Hydroxysteroids1-atom21" elementType="C" x2="2425.0" y2="-2100.0"/> </atomArray> <bondArray> <bond id="11-Beta-Hydroxysteroids1-bond1" atomRefs="11-Beta-Hydroxysteroids1-atom19 11-Beta-Hydroxysteroids1-atom21" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond2" atomRefs="11-Beta-Hydroxysteroids1-atom18 11-Beta-Hydroxysteroids1-atom20" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond3" atomRefs="11-Beta-Hydroxysteroids1-atom17 11-Beta-Hydroxysteroids1-atom19" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond4" atomRefs="11-Beta-Hydroxysteroids1-atom17 11-Beta-Hydroxysteroids1-atom18" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond5" atomRefs="11-Beta-Hydroxysteroids1-atom16 11-Beta-Hydroxysteroids1-atom21" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond6" atomRefs="11-Beta-Hydroxysteroids1-atom15 11-Beta-Hydroxysteroids1-atom20" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond7" atomRefs="11-Beta-Hydroxysteroids1-atom14 11-Beta-Hydroxysteroids1-atom19" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond8" atomRefs="11-Beta-Hydroxysteroids1-atom13 11-Beta-Hydroxysteroids1-atom20" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond9" atomRefs="11-Beta-Hydroxysteroids1-atom13 11-Beta-Hydroxysteroids1-atom14" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond10" atomRefs="11-Beta-Hydroxysteroids1-atom12 11-Beta-Hydroxysteroids1-atom21" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond11" atomRefs="11-Beta-Hydroxysteroids1-atom11 11-Beta-Hydroxysteroids1-atom18" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond12" atomRefs="11-Beta-Hydroxysteroids1-atom10 11-Beta-Hydroxysteroids1-atom17" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond13" atomRefs="11-Beta-Hydroxysteroids1-atom9 11-Beta-Hydroxysteroids1-atom16" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond14" atomRefs="11-Beta-Hydroxysteroids1-atom9 11-Beta-Hydroxysteroids1-atom10" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond15" atomRefs="11-Beta-Hydroxysteroids1-atom8 11-Beta-Hydroxysteroids1-atom15" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond16" atomRefs="11-Beta-Hydroxysteroids1-atom8 11-Beta-Hydroxysteroids1-atom11" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond17" atomRefs="11-Beta-Hydroxysteroids1-atom7 11-Beta-Hydroxysteroids1-atom16" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond18" atomRefs="11-Beta-Hydroxysteroids1-atom6 11-Beta-Hydroxysteroids1-atom12" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond19" atomRefs="11-Beta-Hydroxysteroids1-atom5 11-Beta-Hydroxysteroids1-atom7" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond20" atomRefs="11-Beta-Hydroxysteroids1-atom5 11-Beta-Hydroxysteroids1-atom6" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond21" atomRefs="11-Beta-Hydroxysteroids1-atom4 11-Beta-Hydroxysteroids1-atom15" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond22" atomRefs="11-Beta-Hydroxysteroids1-atom14 11-Beta-Hydroxysteroids1-atom3" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond23" atomRefs="11-Beta-Hydroxysteroids1-atom2 11-Beta-Hydroxysteroids1-atom21" order="1"/> <bond id="11-Beta-Hydroxysteroids1-bond24" atomRefs="11-Beta-Hydroxysteroids1-atom1 11-Beta-Hydroxysteroids1-atom20" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC34(CC(O)C2(C(CCC1(CCCCC(C)12))C(CCC([R])3)4))</string> </molecule> </cml>
<atom id="DEOXYCYTIDINE-atom1" elementType="N" x2="3383.0" y2="-5079.0"/> <atom id="DEOXYCYTIDINE-atom2" elementType="O" x2="1962.0" y2="-2612.0"/> <atom id="DEOXYCYTIDINE-atom3" elementType="O" x2="0.0" y2="-1157.0"/> <atom id="DEOXYCYTIDINE-atom4" elementType="O" x2="1156.0" y2="0.0"/> <atom id="DEOXYCYTIDINE-atom5" elementType="C" x2="4104.0" y2="-3848.0"/> <atom id="DEOXYCYTIDINE-atom6" elementType="C" x2="4104.0" y2="-3018.0"/> <atom id="DEOXYCYTIDINE-atom7" elementType="C" x2="612.0" y2="-1704.0"/> <atom id="DEOXYCYTIDINE-atom8" elementType="C" x2="2465.0" y2="-662.0"/> <atom id="DEOXYCYTIDINE-atom9" elementType="N" x2="2675.0" y2="-3848.0"/> <atom id="DEOXYCYTIDINE-atom10" elementType="O" x2="2050.0" y2="-1924.0"/> <atom id="DEOXYCYTIDINE-atom11" elementType="C" x2="3385.0" y2="-4258.0"/> <atom id="DEOXYCYTIDINE-atom12" elementType="C" x2="2675.0" y2="-3018.0"/> <atom id="DEOXYCYTIDINE-atom13" elementType="C" x2="1640.0" y2="-662.0"/> <atom id="DEOXYCYTIDINE-atom14" elementType="C" x2="1391.0" y2="-1447.0"/> <atom id="DEOXYCYTIDINE-atom15" elementType="C" x2="2718.0" y2="-1447.0"/> <atom id="DEOXYCYTIDINE-atom16" elementType="N" x2="3384.0" y2="-2597.0"/> <bond id="DEOXYCYTIDINE-bond1" atomRefs="DEOXYCYTIDINE-atom15 DEOXYCYTIDINE-atom16" order="1"/> <bond id="DEOXYCYTIDINE-bond2" atomRefs="DEOXYCYTIDINE-atom13 DEOXYCYTIDINE-atom14" order="1"/> <bond id="DEOXYCYTIDINE-bond3" atomRefs="DEOXYCYTIDINE-atom12 DEOXYCYTIDINE-atom16" order="1"/> <bond id="DEOXYCYTIDINE-bond4" atomRefs="DEOXYCYTIDINE-atom10 DEOXYCYTIDINE-atom15" order="1"/> <bond id="DEOXYCYTIDINE-bond5" atomRefs="DEOXYCYTIDINE-atom10 DEOXYCYTIDINE-atom14" order="1"/> <bond id="DEOXYCYTIDINE-bond6" atomRefs="DEOXYCYTIDINE-atom9 DEOXYCYTIDINE-atom12" order="1"/> <bond id="DEOXYCYTIDINE-bond7" atomRefs="DEOXYCYTIDINE-atom11 DEOXYCYTIDINE-atom9" order="2"/> <bond id="DEOXYCYTIDINE-bond8" atomRefs="DEOXYCYTIDINE-atom8 DEOXYCYTIDINE-atom15" order="1"/> <bond id="DEOXYCYTIDINE-bond9" atomRefs="DEOXYCYTIDINE-atom8 DEOXYCYTIDINE-atom13" order="1"/> <bond id="DEOXYCYTIDINE-bond10" atomRefs="DEOXYCYTIDINE-atom14 DEOXYCYTIDINE-atom7" order="1"/> <bond id="DEOXYCYTIDINE-bond11" atomRefs="DEOXYCYTIDINE-atom16 DEOXYCYTIDINE-atom6" order="1"/> <bond id="DEOXYCYTIDINE-bond12" atomRefs="DEOXYCYTIDINE-atom5 DEOXYCYTIDINE-atom11" order="1"/> <bond id="DEOXYCYTIDINE-bond13" atomRefs="DEOXYCYTIDINE-atom6 DEOXYCYTIDINE-atom5" order="2"/> <bond id="DEOXYCYTIDINE-bond14" atomRefs="DEOXYCYTIDINE-atom13 DEOXYCYTIDINE-atom4" order="1"/> <bond id="DEOXYCYTIDINE-bond15" atomRefs="DEOXYCYTIDINE-atom3 DEOXYCYTIDINE-atom7" order="1"/> <bond id="DEOXYCYTIDINE-bond16" atomRefs="DEOXYCYTIDINE-atom2 DEOXYCYTIDINE-atom12" order="2"/> <bond id="DEOXYCYTIDINE-bond17" atomRefs="DEOXYCYTIDINE-atom1 DEOXYCYTIDINE-atom11" order="1"/> <formula concise="H 13 C 9 O 4 N 3"/> 227.219 C1(=CN(C(=O)N=C(N)1)C2(CC(O)C(CO)O2))
<atom id="BIOPTERIN-atom1" elementType="C" x2="24898.0" y2="-16868.0"/> <atom id="BIOPTERIN-atom2" elementType="C" x2="8116.0" y2="-8434.0"/> <atom id="BIOPTERIN-atom3" elementType="C" x2="-13186.0" y2="-20606.0"/> <atom id="BIOPTERIN-atom4" elementType="C" x2="-6056.0" y2="-8434.0"/> <atom id="BIOPTERIN-atom5" elementType="O" x2="16811.0" y2="-30344.0"/> <atom id="BIOPTERIN-atom6" elementType="C" x2="-6056.0" y2="-16607.0"/> <atom id="BIOPTERIN-atom7" elementType="N" x2="901.0" y2="-20606.0"/> <atom id="BIOPTERIN-atom8" elementType="C" x2="-20401.0" y2="-8434.0"/> <atom id="BIOPTERIN-atom9" elementType="N" x2="-27357.0" y2="-3391.0"/> <atom id="BIOPTERIN-atom10" elementType="O" x2="-13186.0" y2="-29127.0"/> <atom id="BIOPTERIN-atom11" elementType="C" x2="16811.0" y2="-21824.0"/> <atom id="BIOPTERIN-atom12" elementType="N" x2="-13186.0" y2="-4434.0"/> <atom id="BIOPTERIN-atom13" elementType="O" x2="24898.0" y2="-8347.0"/> <atom id="BIOPTERIN-atom14" elementType="C" x2="31940.0" y2="-21824.0"/> <atom id="BIOPTERIN-atom15" elementType="C" x2="8116.0" y2="-16607.0"/> <atom id="BIOPTERIN-atom16" elementType="N" x2="901.0" y2="-4434.0"/> <atom id="BIOPTERIN-atom17" elementType="N" x2="-20401.0" y2="-16607.0"/> <bond id="BIOPTERIN-bond1" atomRefs="BIOPTERIN-atom17 BIOPTERIN-atom3" order="1"/> <bond id="BIOPTERIN-bond2" atomRefs="BIOPTERIN-atom16 BIOPTERIN-atom4" order="1"/> <bond id="BIOPTERIN-bond3" atomRefs="BIOPTERIN-atom15 BIOPTERIN-atom7" order="2"/> <bond id="BIOPTERIN-bond4" atomRefs="BIOPTERIN-atom15 BIOPTERIN-atom2" order="1"/> <bond id="BIOPTERIN-bond5" atomRefs="BIOPTERIN-atom14 BIOPTERIN-atom1" order="1"/> <bond id="BIOPTERIN-bond6" atomRefs="BIOPTERIN-atom13 BIOPTERIN-atom1" order="1"/> <bond id="BIOPTERIN-bond7" atomRefs="BIOPTERIN-atom12 BIOPTERIN-atom8" order="2"/> <bond id="BIOPTERIN-bond8" atomRefs="BIOPTERIN-atom11 BIOPTERIN-atom15" order="1"/> <bond id="BIOPTERIN-bond9" atomRefs="BIOPTERIN-atom10 BIOPTERIN-atom3" order="2"/> <bond id="BIOPTERIN-bond10" atomRefs="BIOPTERIN-atom9 BIOPTERIN-atom8" order="1"/> <bond id="BIOPTERIN-bond11" atomRefs="BIOPTERIN-atom8 BIOPTERIN-atom17" order="1"/> <bond id="BIOPTERIN-bond12" atomRefs="BIOPTERIN-atom7 BIOPTERIN-atom6" order="1"/> <bond id="BIOPTERIN-bond13" atomRefs="BIOPTERIN-atom6 BIOPTERIN-atom4" order="2"/> <bond id="BIOPTERIN-bond14" atomRefs="BIOPTERIN-atom5 BIOPTERIN-atom11" order="1"/> <bond id="BIOPTERIN-bond15" atomRefs="BIOPTERIN-atom4 BIOPTERIN-atom12" order="1"/> <bond id="BIOPTERIN-bond16" atomRefs="BIOPTERIN-atom3 BIOPTERIN-atom6" order="1"/> <bond id="BIOPTERIN-bond17" atomRefs="BIOPTERIN-atom2 BIOPTERIN-atom16" order="1"/> <bond id="BIOPTERIN-bond18" atomRefs="BIOPTERIN-atom1 BIOPTERIN-atom11" order="1"/> <formula concise="H 13 N 5 O 3 C 9"/> 239.233 C2(NC1(N=C(NC(C=1N=C(C(C(O)C)O)2)=O)N)) 4(1H)-pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-
<atom id="ANDROSTERONE-atom1" elementType="C" x2="5355.0" y2="10151.0"/> <atom id="ANDROSTERONE-atom2" elementType="C" x2="-1790.0" y2="-10474.0"/> <atom id="ANDROSTERONE-atom3" elementType="C" x2="-1790.0" y2="14276.0"/> <atom id="ANDROSTERONE-atom4" elementType="C" x2="-8935.0" y2="10151.0"/> <atom id="ANDROSTERONE-atom5" elementType="C" x2="-16080.0" y2="-2224.0"/> <atom id="ANDROSTERONE-atom6" elementType="C" x2="5355.0" y2="-14599.0"/> <atom id="ANDROSTERONE-atom7" elementType="C" x2="-16080.0" y2="14276.0"/> <atom id="ANDROSTERONE-atom8" elementType="C" x2="-23224.0" y2="1901.0"/> <atom id="ANDROSTERONE-atom9" elementType="C" x2="-23224.0" y2="10151.0"/> <atom id="ANDROSTERONE-atom10" elementType="O" x2="-30369.0" y2="14276.0"/> <atom id="ANDROSTERONE-atom11" elementType="H" x2="-8935.0" y2="18401.0"/> <atom id="ANDROSTERONE-atom12" elementType="C" x2="20346.0" y2="325.0"/> <atom id="ANDROSTERONE-atom13" elementType="C" x2="25195.0" y2="-6349.0"/> <atom id="ANDROSTERONE-atom14" elementType="C" x2="20346.0" y2="-13024.0"/> <atom id="ANDROSTERONE-atom15" elementType="O" x2="22895.0" y2="-20870.0"/> <atom id="ANDROSTERONE-atom16" elementType="C" x2="-1790.0" y2="-2224.0"/> <atom id="ANDROSTERONE-atom17" elementType="H" x2="-1790.0" y2="6026.0"/> <atom id="ANDROSTERONE-atom18" elementType="C" x2="5355.0" y2="1901.0"/> <atom id="ANDROSTERONE-atom19" elementType="H" x2="5355.0" y2="-6349.0"/> <atom id="ANDROSTERONE-atom20" elementType="C" x2="-8935.0" y2="1901.0"/> <atom id="ANDROSTERONE-atom21" elementType="C" x2="-8935.0" y2="-6349.0"/> <atom id="ANDROSTERONE-atom22" elementType="C" x2="12499.0" y2="-10474.0"/> <atom id="ANDROSTERONE-atom23" elementType="C" x2="12499.0" y2="-18724.0"/> <atom id="ANDROSTERONE-atom24" elementType="C" x2="12499.0" y2="-2224.0"/> <atom id="ANDROSTERONE-atom25" elementType="H" x2="12499.0" y2="6026.0"/> <bond id="ANDROSTERONE-bond1" atomRefs="ANDROSTERONE-atom18 ANDROSTERONE-atom16" order="1"/> <bond id="ANDROSTERONE-bond2" atomRefs="ANDROSTERONE-atom24 ANDROSTERONE-atom18" order="1"/> <bond id="ANDROSTERONE-bond3" atomRefs="ANDROSTERONE-atom18 ANDROSTERONE-atom1" order="1"/> <bond id="ANDROSTERONE-bond4" atomRefs="ANDROSTERONE-atom16 ANDROSTERONE-atom20" order="1"/> <bond id="ANDROSTERONE-bond5" atomRefs="ANDROSTERONE-atom16 ANDROSTERONE-atom2" order="1"/> <bond id="ANDROSTERONE-bond6" atomRefs="ANDROSTERONE-atom1 ANDROSTERONE-atom3" order="1"/> <bond id="ANDROSTERONE-bond7" atomRefs="ANDROSTERONE-atom20 ANDROSTERONE-atom4" order="1"/> <bond id="ANDROSTERONE-bond8" atomRefs="ANDROSTERONE-atom20 ANDROSTERONE-atom5" order="1"/> <bond id="ANDROSTERONE-bond9" atomRefs="ANDROSTERONE-atom2 ANDROSTERONE-atom6" order="1"/> <bond id="ANDROSTERONE-bond10" atomRefs="ANDROSTERONE-atom4 ANDROSTERONE-atom7" order="1"/> <bond id="ANDROSTERONE-bond11" atomRefs="ANDROSTERONE-atom5 ANDROSTERONE-atom8" order="1"/> <bond id="ANDROSTERONE-bond12" atomRefs="ANDROSTERONE-atom7 ANDROSTERONE-atom9" order="1"/> <bond id="ANDROSTERONE-bond13" atomRefs="ANDROSTERONE-atom9 ANDROSTERONE-atom10" order="1"/> <bond id="ANDROSTERONE-bond14" atomRefs="ANDROSTERONE-atom22 ANDROSTERONE-atom6" order="1"/> <bond id="ANDROSTERONE-bond15" atomRefs="ANDROSTERONE-atom4 ANDROSTERONE-atom3" order="1"/> <bond id="ANDROSTERONE-bond16" atomRefs="ANDROSTERONE-atom8 ANDROSTERONE-atom9" order="1"/> <bond id="ANDROSTERONE-bond17" atomRefs="ANDROSTERONE-atom4 ANDROSTERONE-atom11" order="1"/> <bond id="ANDROSTERONE-bond18" atomRefs="ANDROSTERONE-atom22 ANDROSTERONE-atom14" order="1"/> <bond id="ANDROSTERONE-bond19" atomRefs="ANDROSTERONE-atom24 ANDROSTERONE-atom22" order="1"/> <bond id="ANDROSTERONE-bond20" atomRefs="ANDROSTERONE-atom24 ANDROSTERONE-atom12" order="1"/> <bond id="ANDROSTERONE-bond21" atomRefs="ANDROSTERONE-atom14 ANDROSTERONE-atom13" order="1"/> <bond id="ANDROSTERONE-bond22" atomRefs="ANDROSTERONE-atom12 ANDROSTERONE-atom13" order="1"/> <bond id="ANDROSTERONE-bond23" atomRefs="ANDROSTERONE-atom14 ANDROSTERONE-atom15" order="2"/> <bond id="ANDROSTERONE-bond24" atomRefs="ANDROSTERONE-atom16 ANDROSTERONE-atom17" order="1"/> <bond id="ANDROSTERONE-bond25" atomRefs="ANDROSTERONE-atom18 ANDROSTERONE-atom19" order="1"/> <bond id="ANDROSTERONE-bond26" atomRefs="ANDROSTERONE-atom20 ANDROSTERONE-atom21" order="1"/> <bond id="ANDROSTERONE-bond27" atomRefs="ANDROSTERONE-atom22 ANDROSTERONE-atom23" order="1"/> <bond id="ANDROSTERONE-bond28" atomRefs="ANDROSTERONE-atom24 ANDROSTERONE-atom25" order="1"/> <formula concise="H 30 O 2 C 19"/> 290.445 CC24(CCC(O)C[CH](CC[CH]3([CH]1(CCC(=O)C(C)1CC[CH]23)))4)
<cml> <molecule id="PROCOLLAGEN-L-LYSINE" title="a procollagen-L-lysine" formalCharge="0" dictRef="dictPROCOLLAGEN-L-LYSINE"> <atomArray> <atom id="PROCOLLAGEN-L-LYSINE-atom1" elementType="N" x2="9700.0" y2="-1400.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom2" elementType="O" x2="4363.0" y2="-6104.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom3" elementType="O" x2="2425.0" y2="0.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom4" elementType="R" x2="0.0" y2="-1400.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom5" elementType="R" x2="5161.0" y2="-3562.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom6" elementType="C" x2="8487.0" y2="-2100.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom7" elementType="C" x2="7275.0" y2="-1400.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom8" elementType="C" x2="6062.0" y2="-2100.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom9" elementType="C" x2="4850.0" y2="-1400.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom10" elementType="N" x2="1212.0" y2="-2100.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom11" elementType="N" x2="3637.0" y2="-3500.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom12" elementType="C" x2="4352.0" y2="-4704.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom13" elementType="C" x2="2425.0" y2="-1400.0"/> <atom id="PROCOLLAGEN-L-LYSINE-atom14" elementType="C" x2="3637.0" y2="-2100.0"/> </atomArray> <bondArray> <bond id="PROCOLLAGEN-L-LYSINE-bond1" atomRefs="PROCOLLAGEN-L-LYSINE-atom13 PROCOLLAGEN-L-LYSINE-atom14" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond2" atomRefs="PROCOLLAGEN-L-LYSINE-atom14 PROCOLLAGEN-L-LYSINE-atom11" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond3" atomRefs="PROCOLLAGEN-L-LYSINE-atom11 PROCOLLAGEN-L-LYSINE-atom12" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond4" atomRefs="PROCOLLAGEN-L-LYSINE-atom10 PROCOLLAGEN-L-LYSINE-atom13" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond5" atomRefs="PROCOLLAGEN-L-LYSINE-atom9 PROCOLLAGEN-L-LYSINE-atom14" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond6" atomRefs="PROCOLLAGEN-L-LYSINE-atom8 PROCOLLAGEN-L-LYSINE-atom9" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond7" atomRefs="PROCOLLAGEN-L-LYSINE-atom7 PROCOLLAGEN-L-LYSINE-atom8" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond8" atomRefs="PROCOLLAGEN-L-LYSINE-atom6 PROCOLLAGEN-L-LYSINE-atom7" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond9" atomRefs="PROCOLLAGEN-L-LYSINE-atom5 PROCOLLAGEN-L-LYSINE-atom12" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond10" atomRefs="PROCOLLAGEN-L-LYSINE-atom4 PROCOLLAGEN-L-LYSINE-atom10" order="1"/> <bond id="PROCOLLAGEN-L-LYSINE-bond11" atomRefs="PROCOLLAGEN-L-LYSINE-atom3 PROCOLLAGEN-L-LYSINE-atom13" order="2"/> <bond id="PROCOLLAGEN-L-LYSINE-bond12" atomRefs="PROCOLLAGEN-L-LYSINE-atom2 PROCOLLAGEN-L-LYSINE-atom12" order="2"/> <bond id="PROCOLLAGEN-L-LYSINE-bond13" atomRefs="PROCOLLAGEN-L-LYSINE-atom1 PROCOLLAGEN-L-LYSINE-atom6" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(N)CCCC(NC(=O)[R])C(=O)N[R]</string> </molecule> </cml>
<cml> <molecule id="2R-HYDROPEROXY-FATTY-ACIDS" title="a 2(R)-hydroperoxy fatty acid" formalCharge="-1"> <atomArray> <atom id="2R-HYDROPEROXY-FATTY-ACIDS-atom1" elementType="O" x2="830.0" y2="-2700.0"/> <atom id="2R-HYDROPEROXY-FATTY-ACIDS-atom2" elementType="O" x2="2182.0" y2="0.0"/> <atom id="2R-HYDROPEROXY-FATTY-ACIDS-atom3" elementType="O" x2="0.0" y2="-1225.0" formalCharge="-1"/> <atom id="2R-HYDROPEROXY-FATTY-ACIDS-atom4" elementType="C" x2="2245.0" y2="-1712.0"/> <atom id="2R-HYDROPEROXY-FATTY-ACIDS-atom5" elementType="O" x2="1486.0" y2="-415.0"/> <atom id="2R-HYDROPEROXY-FATTY-ACIDS-atom6" elementType="C" x2="830.0" y2="-1712.0"/> <atom id="2R-HYDROPEROXY-FATTY-ACIDS-atom7" elementType="C" x2="1497.0" y2="-1225.0"/> <atom id="2R-HYDROPEROXY-FATTY-ACIDS-atom8" elementType="C" x2="2917.0" y2="-1228.0"/> <atom id="2R-HYDROPEROXY-FATTY-ACIDS-atom9" elementType="R" x2="3642.0" y2="-1729.0"/> </atomArray> <bondArray> <bond id="2R-HYDROPEROXY-FATTY-ACIDS-bond1" atomRefs="2R-HYDROPEROXY-FATTY-ACIDS-atom6 2R-HYDROPEROXY-FATTY-ACIDS-atom7" order="1"/> <bond id="2R-HYDROPEROXY-FATTY-ACIDS-bond2" atomRefs="2R-HYDROPEROXY-FATTY-ACIDS-atom7 2R-HYDROPEROXY-FATTY-ACIDS-atom5" order="1"/> <bond id="2R-HYDROPEROXY-FATTY-ACIDS-bond3" atomRefs="2R-HYDROPEROXY-FATTY-ACIDS-atom4 2R-HYDROPEROXY-FATTY-ACIDS-atom7" order="1"/> <bond id="2R-HYDROPEROXY-FATTY-ACIDS-bond4" atomRefs="2R-HYDROPEROXY-FATTY-ACIDS-atom3 2R-HYDROPEROXY-FATTY-ACIDS-atom6" order="1"/> <bond id="2R-HYDROPEROXY-FATTY-ACIDS-bond5" atomRefs="2R-HYDROPEROXY-FATTY-ACIDS-atom2 2R-HYDROPEROXY-FATTY-ACIDS-atom5" order="1"/> <bond id="2R-HYDROPEROXY-FATTY-ACIDS-bond6" atomRefs="2R-HYDROPEROXY-FATTY-ACIDS-atom1 2R-HYDROPEROXY-FATTY-ACIDS-atom6" order="2"/> <bond id="2R-HYDROPEROXY-FATTY-ACIDS-bond7" atomRefs="2R-HYDROPEROXY-FATTY-ACIDS-atom4 2R-HYDROPEROXY-FATTY-ACIDS-atom8" order="1"/> <bond id="2R-HYDROPEROXY-FATTY-ACIDS-bond8" atomRefs="2R-HYDROPEROXY-FATTY-ACIDS-atom8 2R-HYDROPEROXY-FATTY-ACIDS-atom9" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])CC(OO)C(=O)[O-]</string> </molecule> </cml>
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atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12-atom1 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12-atom6" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12-bond104" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12-atom2 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12-atom1" order="1"/> <formula concise="H 90 N 6 O 38 C 54"/> 1431.322 C(C(CC(NC7(OC(CO)C(OC6(OC(CO)C(OC5(OC(COC1(OC(CO)C(O)C(O)C1OC2(OC(CO)C(O)C(O)C(NC(C)=O)2)))C(O)C(OC4(OC(CO)C(O)C(O)C(OC3(OC(CO)C(O)C(O)C(NC(C)=O)3))4))C(O)5))C(O)C(NC(C)=O)6))C(O)C(NC(C)=O)7))=O)[N+])([O-])=O
<cml> <molecule id="Protein-tyrosine-phosphates" title="a protein-L-tyrosine phosphate" formalCharge="-2" dictRef="dictProtein-tyrosine-phosphates"> <atomArray> <atom id="Protein-tyrosine-phosphates-atom1" elementType="C" x2="-3047.0" y2="-20433.0"/> <atom id="Protein-tyrosine-phosphates-atom2" elementType="O" x2="19164.0" y2="-2538.0"/> <atom id="Protein-tyrosine-phosphates-atom3" elementType="C" x2="-17261.0" y2="-12311.0"/> <atom id="Protein-tyrosine-phosphates-atom4" elementType="C" x2="11169.0" y2="-12183.0"/> <atom id="Protein-tyrosine-phosphates-atom5" elementType="C" x2="4061.0" y2="-7995.0"/> <atom id="Protein-tyrosine-phosphates-atom6" elementType="C" x2="-3047.0" y2="-12183.0"/> <atom id="Protein-tyrosine-phosphates-atom7" elementType="C" x2="-17261.0" y2="-20306.0"/> <atom id="Protein-tyrosine-phosphates-atom8" elementType="C" x2="-10153.0" y2="-8122.0"/> <atom id="Protein-tyrosine-phosphates-atom9" elementType="C" x2="-10153.0" y2="-24494.0"/> <atom id="Protein-tyrosine-phosphates-atom10" elementType="C" x2="19164.0" y2="-7360.0"/> <atom id="Protein-tyrosine-phosphates-atom11" elementType="N" x2="11169.0" y2="-17641.0"/> <atom id="Protein-tyrosine-phosphates-atom12" elementType="Protein" x2="12878.0" y2="-30619.0"/> <atom id="Protein-tyrosine-phosphates-atom13" elementType="C" x2="17003.0" y2="-23475.0"/> <atom id="Protein-tyrosine-phosphates-atom14" elementType="O" x2="25253.0" y2="-23475.0"/> <atom id="Protein-tyrosine-phosphates-atom15" elementType="N" x2="25214.0" y2="-12969.0"/> <atom id="Protein-tyrosine-phosphates-atom16" elementType="Protein" x2="32359.0" y2="-8844.0"/> <atom id="Protein-tyrosine-phosphates-atom17" elementType="O" x2="-24561.0" y2="-24149.0"/> <atom id="Protein-tyrosine-phosphates-atom18" elementType="O" x2="-35831.0" y2="-27169.0"/> <atom id="Protein-tyrosine-phosphates-atom19" elementType="O" x2="-32811.0" y2="-38439.0" formalCharge="-1"/> <atom id="Protein-tyrosine-phosphates-atom20" elementType="O" x2="-21541.0" y2="-35419.0" formalCharge="-1"/> <atom id="Protein-tyrosine-phosphates-atom21" elementType="P" x2="-28686.0" y2="-31294.0"/> </atomArray> <bondArray> <bond id="Protein-tyrosine-phosphates-bond1" atomRefs="Protein-tyrosine-phosphates-atom21 Protein-tyrosine-phosphates-atom18" order="2"/> <bond id="Protein-tyrosine-phosphates-bond2" atomRefs="Protein-tyrosine-phosphates-atom21 Protein-tyrosine-phosphates-atom20" order="1"/> <bond id="Protein-tyrosine-phosphates-bond3" atomRefs="Protein-tyrosine-phosphates-atom21 Protein-tyrosine-phosphates-atom19" order="1"/> <bond id="Protein-tyrosine-phosphates-bond4" atomRefs="Protein-tyrosine-phosphates-atom17 Protein-tyrosine-phosphates-atom21" order="1"/> <bond id="Protein-tyrosine-phosphates-bond5" atomRefs="Protein-tyrosine-phosphates-atom10 Protein-tyrosine-phosphates-atom15" order="1"/> <bond id="Protein-tyrosine-phosphates-bond6" atomRefs="Protein-tyrosine-phosphates-atom10 Protein-tyrosine-phosphates-atom2" order="2"/> <bond id="Protein-tyrosine-phosphates-bond7" atomRefs="Protein-tyrosine-phosphates-atom17 Protein-tyrosine-phosphates-atom7" order="1"/> <bond id="Protein-tyrosine-phosphates-bond8" atomRefs="Protein-tyrosine-phosphates-atom9 Protein-tyrosine-phosphates-atom7" order="2"/> <bond id="Protein-tyrosine-phosphates-bond9" atomRefs="Protein-tyrosine-phosphates-atom8 Protein-tyrosine-phosphates-atom6" order="1"/> <bond id="Protein-tyrosine-phosphates-bond10" atomRefs="Protein-tyrosine-phosphates-atom7 Protein-tyrosine-phosphates-atom3" order="1"/> <bond id="Protein-tyrosine-phosphates-bond11" atomRefs="Protein-tyrosine-phosphates-atom6 Protein-tyrosine-phosphates-atom1" order="2"/> <bond id="Protein-tyrosine-phosphates-bond12" atomRefs="Protein-tyrosine-phosphates-atom6 Protein-tyrosine-phosphates-atom5" order="1"/> <bond id="Protein-tyrosine-phosphates-bond13" atomRefs="Protein-tyrosine-phosphates-atom5 Protein-tyrosine-phosphates-atom4" order="1"/> <bond id="Protein-tyrosine-phosphates-bond14" atomRefs="Protein-tyrosine-phosphates-atom4 Protein-tyrosine-phosphates-atom11" order="1"/> <bond id="Protein-tyrosine-phosphates-bond15" atomRefs="Protein-tyrosine-phosphates-atom4 Protein-tyrosine-phosphates-atom10" order="1"/> <bond id="Protein-tyrosine-phosphates-bond16" atomRefs="Protein-tyrosine-phosphates-atom3 Protein-tyrosine-phosphates-atom8" order="2"/> <bond id="Protein-tyrosine-phosphates-bond17" atomRefs="Protein-tyrosine-phosphates-atom1 Protein-tyrosine-phosphates-atom9" order="1"/> <bond id="Protein-tyrosine-phosphates-bond18" atomRefs="Protein-tyrosine-phosphates-atom11 Protein-tyrosine-phosphates-atom13" order="1"/> <bond id="Protein-tyrosine-phosphates-bond19" atomRefs="Protein-tyrosine-phosphates-atom13 Protein-tyrosine-phosphates-atom12" order="1"/> <bond id="Protein-tyrosine-phosphates-bond20" atomRefs="Protein-tyrosine-phosphates-atom13 Protein-tyrosine-phosphates-atom14" order="2"/> <bond id="Protein-tyrosine-phosphates-bond21" atomRefs="Protein-tyrosine-phosphates-atom15 Protein-tyrosine-phosphates-atom16" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(NC(=O)[Protein])CC1(=CC=C(C=C1)OP([O-])([O-])=O))(=O)N[Protein]</string> </molecule> </cml>
<cml> <molecule id="Dermatan-sulfate-L-IdoA2S" title="[dermatan-sulfate]-2-O-sulfo-alpha-L-iduronate" formalCharge="-1"> <atomArray> <atom id="Dermatan-sulfate-L-IdoA2S-atom1" elementType="O" x2="1303.0" y2="1165.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom2" elementType="O" x2="1160.0" y2="1165.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom3" elementType="O" x2="1303.0" y2="1329.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom4" elementType="O" x2="1161.0" y2="1412.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom5" elementType="O" x2="1017.0" y2="1082.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom6" elementType="O" x2="946.0" y2="1205.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom7" elementType="C" x2="1233.0" y2="1206.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom8" elementType="C" x2="1233.0" y2="1288.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom9" elementType="C" x2="1089.0" y2="1205.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom10" elementType="C" x2="1161.0" y2="1329.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom11" elementType="C" x2="1089.0" y2="1287.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom12" elementType="C" x2="1017.0" y2="1165.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom13" elementType="O" x2="1016.0" y2="1327.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom14" elementType="R1" x2="945.0" y2="1368.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom15" elementType="R2" x2="1375.0" y2="1123.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom16" elementType="S" x2="1385.0" y2="1329.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom17" elementType="O" x2="1467.0" y2="1329.0" formalCharge="-1"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom18" elementType="O" x2="1385.0" y2="1247.0"/> <atom id="Dermatan-sulfate-L-IdoA2S-atom19" elementType="O" x2="1385.0" y2="1411.0"/> </atomArray> <bondArray> <bond id="Dermatan-sulfate-L-IdoA2S-bond1" atomRefs="Dermatan-sulfate-L-IdoA2S-atom7 Dermatan-sulfate-L-IdoA2S-atom1" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond2" atomRefs="Dermatan-sulfate-L-IdoA2S-atom2 Dermatan-sulfate-L-IdoA2S-atom7" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond3" atomRefs="Dermatan-sulfate-L-IdoA2S-atom2 Dermatan-sulfate-L-IdoA2S-atom9" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond4" atomRefs="Dermatan-sulfate-L-IdoA2S-atom8 Dermatan-sulfate-L-IdoA2S-atom3" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond5" atomRefs="Dermatan-sulfate-L-IdoA2S-atom10 Dermatan-sulfate-L-IdoA2S-atom4" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond6" atomRefs="Dermatan-sulfate-L-IdoA2S-atom5 Dermatan-sulfate-L-IdoA2S-atom12" order="2"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond7" atomRefs="Dermatan-sulfate-L-IdoA2S-atom6 Dermatan-sulfate-L-IdoA2S-atom12" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond8" atomRefs="Dermatan-sulfate-L-IdoA2S-atom7 Dermatan-sulfate-L-IdoA2S-atom8" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond9" atomRefs="Dermatan-sulfate-L-IdoA2S-atom8 Dermatan-sulfate-L-IdoA2S-atom10" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond10" atomRefs="Dermatan-sulfate-L-IdoA2S-atom9 Dermatan-sulfate-L-IdoA2S-atom11" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond11" atomRefs="Dermatan-sulfate-L-IdoA2S-atom9 Dermatan-sulfate-L-IdoA2S-atom12" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond12" atomRefs="Dermatan-sulfate-L-IdoA2S-atom10 Dermatan-sulfate-L-IdoA2S-atom11" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond13" atomRefs="Dermatan-sulfate-L-IdoA2S-atom11 Dermatan-sulfate-L-IdoA2S-atom13" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond14" atomRefs="Dermatan-sulfate-L-IdoA2S-atom13 Dermatan-sulfate-L-IdoA2S-atom14" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond15" atomRefs="Dermatan-sulfate-L-IdoA2S-atom1 Dermatan-sulfate-L-IdoA2S-atom15" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond16" atomRefs="Dermatan-sulfate-L-IdoA2S-atom3 Dermatan-sulfate-L-IdoA2S-atom16" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond17" atomRefs="Dermatan-sulfate-L-IdoA2S-atom16 Dermatan-sulfate-L-IdoA2S-atom17" order="1"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond18" atomRefs="Dermatan-sulfate-L-IdoA2S-atom16 Dermatan-sulfate-L-IdoA2S-atom18" order="2"/> <bond id="Dermatan-sulfate-L-IdoA2S-bond19" atomRefs="Dermatan-sulfate-L-IdoA2S-atom16 Dermatan-sulfate-L-IdoA2S-atom19" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(C(C(O[R1])C(C(O)=O)O1)O)OS(=O)(=O)[O-])O[R2]</string> </molecule> </cml>
<atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom1" elementType="C" x2="17058.0" y2="-892.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom2" elementType="C" x2="13403.0" y2="-553.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom3" elementType="C" x2="10054.0" y2="-457.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom4" elementType="N" x2="17104.0" y2="-3065.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom5" elementType="O" x2="15904.0" y2="0.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom6" elementType="O" x2="11980.0" y2="-1130.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom7" elementType="O" x2="8700.0" y2="-1083.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom8" elementType="O" x2="17395.0" y2="-1709.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom9" elementType="O" x2="14434.0" y2="-1827.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom10" elementType="O" x2="659.0" y2="-3122.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom11" elementType="O" x2="12278.0" 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elementType="O" x2="949.0" y2="-4746.0" formalCharge="-1"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom23" elementType="C" x2="11668.0" y2="-4604.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom24" elementType="C" x2="5064.0" y2="-4537.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom25" elementType="C" x2="8359.0" y2="-4570.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom26" elementType="C" x2="1472.0" y2="-2979.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom27" elementType="C" x2="15535.0" y2="-2765.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom28" elementType="N" x2="15671.0" y2="-1342.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom29" elementType="N" x2="13333.0" y2="-1755.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom30" elementType="N" x2="10043.0" y2="-1732.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom31" elementType="N" x2="14150.0" y2="-3188.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom32" elementType="O" x2="1625.0" y2="-3790.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom33" elementType="O" x2="12910.0" y2="-3896.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom34" elementType="O" x2="2901.0" y2="-2984.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom35" elementType="O" x2="6307.0" y2="-3834.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom36" elementType="O" x2="9604.0" y2="-3870.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom37" elementType="O" x2="4252.0" y2="-3101.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom38" elementType="O" x2="7551.0" y2="-3131.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom39" elementType="O" x2="10851.0" y2="-3171.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom40" elementType="C" x2="16246.0" y2="-751.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom41" elementType="C" x2="12805.0" y2="-1122.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom42" elementType="C" x2="9525.0" y2="-1090.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom43" elementType="C" x2="16813.0" y2="-2294.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom44" elementType="C" x2="14727.0" y2="-2598.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom45" elementType="C" x2="16013.0" y2="-2093.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom46" elementType="C" x2="2906.0" y2="-1334.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom47" elementType="C" x2="2190.0" y2="-1744.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom48" elementType="C" x2="3619.0" y2="-1749.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom49" elementType="C" x2="6320.0" y2="-2405.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom50" elementType="C" x2="5495.0" y2="-2398.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom51" elementType="C" x2="12092.0" y2="-2463.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom52" elementType="C" x2="8797.0" y2="-2432.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom53" elementType="C" x2="2188.0" y2="-2569.0"/> <atom id="GLYCOPROTEIN-PHOSPHO-D-MANNOSE-atom54" 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id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond24" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom25 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom27" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond25" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom24 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom26" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond26" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom23 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom25" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond27" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom22 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom24" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond28" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom21 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom23" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond29" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom20 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom22" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond30" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom19 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom21" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond31" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom18 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom20" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond32" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom17 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom19" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond33" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom16 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom18" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond34" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom15 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom17" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond35" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom14 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom16" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond36" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom13 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom15" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond37" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom12 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom14" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond38" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom11 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom48" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond39" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom10 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom48" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond40" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom43 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom9" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond41" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom42 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom8" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond42" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom41 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom7" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond43" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom6 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom30" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond44" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom5 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom48" order="2"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond45" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom4 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom40" order="2"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond46" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom3 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom39" order="2"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond47" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom2 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom13" order="1"/> <bond id="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-bond48" atomRefs="3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom1 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN-atom12" order="1"/> <formula concise="H 64 P 1 N 1 O 12 C 34"/> 709.853 CCCCCCCCCCCC(O)CC(=O)NC1(C(O)OC(CO)C(OP(=O)([O-])[O-])C(OC(=O)CC(O)CCCCCCCCCCC)1)
<atom id="tRNA-Containing-6Isopentenyladenosine-atom1" elementType="C" x2="1635.0" y2="1379.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom2" elementType="C" x2="1720.0" y2="1379.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom3" elementType="C" x2="1745.0" y2="1299.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom4" elementType="C" x2="1678.0" y2="1250.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom5" elementType="O" x2="1612.0" y2="1299.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom6" elementType="O" x2="1764.0" y2="1428.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom7" elementType="C" x2="1565.0" y2="1422.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom8" elementType="O" x2="1483.0" y2="1422.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom9" elementType="P" x2="1400.0" y2="1422.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom10" elementType="O" x2="1400.0" y2="1504.0" formalCharge="-1"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom11" elementType="O" x2="1400.0" y2="1337.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom12" elementType="O" x2="1802.0" y2="1242.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom13" elementType="P" x2="1847.0" y2="1428.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom14" elementType="O" x2="1929.0" y2="1428.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom15" elementType="O" x2="1847.0" y2="1345.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom16" elementType="O" x2="1847.0" y2="1512.0" formalCharge="-1"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom17" elementType="O" x2="1316.0" y2="1422.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom18" elementType="All-tRNAs" x2="1138.0" y2="1417.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom19" elementType="All-tRNAs" x2="2113.0" y2="1428.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom20" elementType="C" x2="1492.0" y2="1010.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom21" elementType="N" x2="1420.0" y2="1051.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom22" elementType="C" x2="1420.0" y2="1134.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom23" elementType="N" x2="1492.0" y2="1175.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom24" elementType="C" x2="1563.0" y2="1134.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom25" elementType="C" x2="1563.0" y2="1051.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom26" elementType="N" x2="1642.0" y2="1026.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom27" elementType="N" x2="1642.0" y2="1159.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom28" elementType="C" x2="1690.0" y2="1092.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom29" elementType="N" x2="1492.0" y2="927.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom30" elementType="C" x2="1550.0" y2="869.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom31" elementType="C" x2="1550.0" y2="787.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom32" elementType="C" x2="1608.0" y2="728.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom33" elementType="C" x2="1608.0" y2="646.0"/> <atom id="tRNA-Containing-6Isopentenyladenosine-atom34" elementType="C" x2="1667.0" y2="787.0"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond1" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom1 tRNA-Containing-6Isopentenyladenosine-atom2" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond2" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom2 tRNA-Containing-6Isopentenyladenosine-atom3" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond3" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom3 tRNA-Containing-6Isopentenyladenosine-atom4" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond4" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom4 tRNA-Containing-6Isopentenyladenosine-atom5" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond5" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom1 tRNA-Containing-6Isopentenyladenosine-atom5" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond6" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom2 tRNA-Containing-6Isopentenyladenosine-atom6" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond7" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom1 tRNA-Containing-6Isopentenyladenosine-atom7" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond8" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom7 tRNA-Containing-6Isopentenyladenosine-atom8" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond9" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom8 tRNA-Containing-6Isopentenyladenosine-atom9" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond10" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom9 tRNA-Containing-6Isopentenyladenosine-atom10" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond11" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom9 tRNA-Containing-6Isopentenyladenosine-atom11" order="2"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond12" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom3 tRNA-Containing-6Isopentenyladenosine-atom12" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond13" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom4 tRNA-Containing-6Isopentenyladenosine-atom27" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond14" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom6 tRNA-Containing-6Isopentenyladenosine-atom13" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond15" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom13 tRNA-Containing-6Isopentenyladenosine-atom14" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond16" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom13 tRNA-Containing-6Isopentenyladenosine-atom15" order="2"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond17" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom13 tRNA-Containing-6Isopentenyladenosine-atom16" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond18" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom9 tRNA-Containing-6Isopentenyladenosine-atom17" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond19" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom17 tRNA-Containing-6Isopentenyladenosine-atom18" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond20" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom14 tRNA-Containing-6Isopentenyladenosine-atom19" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond21" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom20 tRNA-Containing-6Isopentenyladenosine-atom21" order="2"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond22" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom21 tRNA-Containing-6Isopentenyladenosine-atom22" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond23" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom22 tRNA-Containing-6Isopentenyladenosine-atom23" order="2"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond24" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom23 tRNA-Containing-6Isopentenyladenosine-atom24" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond25" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom20 tRNA-Containing-6Isopentenyladenosine-atom25" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond26" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom24 tRNA-Containing-6Isopentenyladenosine-atom27" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond27" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom25 tRNA-Containing-6Isopentenyladenosine-atom24" order="2"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond28" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom26 tRNA-Containing-6Isopentenyladenosine-atom25" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond29" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom27 tRNA-Containing-6Isopentenyladenosine-atom28" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond30" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom26 tRNA-Containing-6Isopentenyladenosine-atom28" order="2"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond31" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom20 tRNA-Containing-6Isopentenyladenosine-atom29" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond32" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom29 tRNA-Containing-6Isopentenyladenosine-atom30" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond33" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom30 tRNA-Containing-6Isopentenyladenosine-atom31" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond34" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom31 tRNA-Containing-6Isopentenyladenosine-atom32" order="2"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond35" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom32 tRNA-Containing-6Isopentenyladenosine-atom33" order="1"/> <bond id="tRNA-Containing-6Isopentenyladenosine-bond36" atomRefs="tRNA-Containing-6Isopentenyladenosine-atom32 tRNA-Containing-6Isopentenyladenosine-atom34" order="1"/> <formula concise=""/> C3(N1(C=NC2(=C1N=CN=C(NCC=C(C)C)2)))(OC(COP(O[a tRNA])(=O)[O-])C(OP([O-])(=O)O[a tRNA])C(O)3)
<cml> <molecule id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET" title="alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" formalCharge="0" dictRef="dictACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET"> <atomArray> <atom id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom1" elementType="C" x2="2083490.0" y2="-817730.0"/> <atom id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom2" elementType="C" x2="635700.0" y2="0.0"/> <atom id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom3" elementType="C" x2="1220960.0" y2="-893380.0"/> <atom id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom4" elementType="O" x2="893380.0" y2="-25220.0"/> <atom id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom5" elementType="O" x2="1097820.0" y2="-1100500.0"/> <atom id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom6" elementType="O" x2="2069540.0" y2="-1526260.0"/> <atom id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom7" elementType="O" x2="86790.0" 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id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond32" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom81 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom55" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond33" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom54 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom83" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond34" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom54 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom79" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond35" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom53 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom80" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond36" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom53 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom78" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond37" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom52 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom82" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond38" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom52 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom77" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond39" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom51 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom81" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond40" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom51 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom76" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond41" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom80 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom50" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond42" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom85 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom49" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond43" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom49 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom61" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond44" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom84 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom48" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond45" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom48 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom60" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond46" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom75 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom47" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond47" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom47 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom62" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond48" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom46 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom91" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond49" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom46 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom66" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond50" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom45 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom75" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond51" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom45 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom50" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond52" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom43 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom44" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond53" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom42 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom44" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond54" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom41 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom43" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond55" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom40 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom42" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond56" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom39 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom41" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond57" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom38 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom40" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond58" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom37 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom39" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond59" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom36 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom38" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond60" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom35 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom37" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond61" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom79 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom34" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond62" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom78 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom33" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond63" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom77 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom32" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond64" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom76 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom31" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond65" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom30 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom65" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond66" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom29 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom36" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond67" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom28 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom35" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond68" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom27 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom64" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond69" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom26 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom29" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond70" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom26 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom27" order="2"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond71" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom25 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom62" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond72" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom74 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom24" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond73" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom73 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom23" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond74" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom72 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom22" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond75" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom71 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom21" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond76" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom70 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom20" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond77" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom69 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom19" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond78" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom68 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom18" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond79" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom17 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom67" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond80" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom66 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom16" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond81" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom15 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom65" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond82" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom64 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom14" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond83" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom13 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom63" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond84" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom12 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom34" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond85" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom11 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom33" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond86" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom10 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom32" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond87" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom9 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom31" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond88" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom8 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom30" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond89" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom7 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom63" order="2"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond90" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom6 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom62" order="2"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond91" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom5 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom61" order="2"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond92" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom4 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom60" order="2"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond93" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom3 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom61" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond94" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom2 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom60" order="1"/> <bond id="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-bond95" atomRefs="ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom1 ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET-atom28" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC=CC(O)C(COC5(OC(CO)C(OC4(OC(CO)C(O)C(OC3(OC(CO)C(OC2(OC(CO)C(O)C(OC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)CO)C(=O)O)C(O)2))C(O)C(NC(C)=O)3))C(O)4))C(O)C(O)5))NC(=O)[R]</string> </molecule> </cml>
<cml> <molecule id="Sulfhydryls" title="R'C(R)SH" formalCharge="0" dictRef="dictSulfhydryls"> <atomArray> <atom id="Sulfhydryls-atom1" elementType="C" x2="-84380.0" y2="-40620.0"/> <atom id="Sulfhydryls-atom2" elementType="S" x2="-12930.0" y2="630.0"/> <atom id="Sulfhydryls-atom3" elementType="R1" x2="-155820.0" y2="630.0"/> <atom id="Sulfhydryls-atom4" elementType="R2" x2="-84380.0" y2="-123120.0"/> </atomArray> <bondArray> <bond id="Sulfhydryls-bond1" atomRefs="Sulfhydryls-atom1 Sulfhydryls-atom2" order="1"/> <bond id="Sulfhydryls-bond2" atomRefs="Sulfhydryls-atom1 Sulfhydryls-atom3" order="1"/> <bond id="Sulfhydryls-bond3" atomRefs="Sulfhydryls-atom1 Sulfhydryls-atom4" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R2])([R1])S</string> </molecule> </cml>
<atom id="XANTHOSINE-5-PHOSPHATE-atom1" elementType="O" x2="3196.0" y2="-5707.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom2" elementType="O" x2="1859.0" y2="-3229.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom3" elementType="O" x2="838.0" y2="-2696.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom4" elementType="O" x2="2849.0" y2="0.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom5" elementType="O" x2="4186.0" y2="0.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom6" elementType="O" x2="838.0" y2="-1033.0" formalCharge="-1"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom7" elementType="O" x2="0.0" y2="-1848.0" formalCharge="-1"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom8" elementType="C" x2="5186.0" y2="-4077.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom9" elementType="C" x2="2435.0" y2="-1848.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom10" elementType="N" x2="4610.0" y2="-4816.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom11" elementType="O" x2="1609.0" y2="-1848.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom12" elementType="O" x2="3533.0" y2="-1924.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom13" elementType="C" x2="3196.0" y2="-4881.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom14" elementType="C" x2="2522.0" y2="-3718.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom15" elementType="C" x2="3881.0" y2="-4512.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom16" elementType="C" x2="3881.0" y2="-3707.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom17" elementType="N" x2="2522.0" y2="-4468.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom18" elementType="N" x2="3229.0" y2="-3240.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom19" elementType="N" x2="4621.0" y2="-3316.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom20" elementType="C" x2="2849.0" y2="-500.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom21" elementType="C" x2="4186.0" y2="-500.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom22" elementType="C" x2="2435.0" y2="-1326.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom23" elementType="C" x2="4621.0" y2="-1446.0"/> <atom id="XANTHOSINE-5-PHOSPHATE-atom24" elementType="P" x2="838.0" y2="-1848.0"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond1" atomRefs="XANTHOSINE-5-PHOSPHATE-atom21 XANTHOSINE-5-PHOSPHATE-atom23" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond2" atomRefs="XANTHOSINE-5-PHOSPHATE-atom20 XANTHOSINE-5-PHOSPHATE-atom22" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond3" atomRefs="XANTHOSINE-5-PHOSPHATE-atom20 XANTHOSINE-5-PHOSPHATE-atom21" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond4" atomRefs="XANTHOSINE-5-PHOSPHATE-atom19 XANTHOSINE-5-PHOSPHATE-atom23" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond5" atomRefs="XANTHOSINE-5-PHOSPHATE-atom16 XANTHOSINE-5-PHOSPHATE-atom19" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond6" atomRefs="XANTHOSINE-5-PHOSPHATE-atom18 XANTHOSINE-5-PHOSPHATE-atom16" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond7" atomRefs="XANTHOSINE-5-PHOSPHATE-atom15 XANTHOSINE-5-PHOSPHATE-atom16" order="2"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond8" atomRefs="XANTHOSINE-5-PHOSPHATE-atom14 XANTHOSINE-5-PHOSPHATE-atom18" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond9" atomRefs="XANTHOSINE-5-PHOSPHATE-atom17 XANTHOSINE-5-PHOSPHATE-atom14" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond10" atomRefs="XANTHOSINE-5-PHOSPHATE-atom13 XANTHOSINE-5-PHOSPHATE-atom17" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond11" atomRefs="XANTHOSINE-5-PHOSPHATE-atom15 XANTHOSINE-5-PHOSPHATE-atom13" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond12" atomRefs="XANTHOSINE-5-PHOSPHATE-atom12 XANTHOSINE-5-PHOSPHATE-atom23" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond13" atomRefs="XANTHOSINE-5-PHOSPHATE-atom12 XANTHOSINE-5-PHOSPHATE-atom22" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond14" atomRefs="XANTHOSINE-5-PHOSPHATE-atom11 XANTHOSINE-5-PHOSPHATE-atom24" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond15" atomRefs="XANTHOSINE-5-PHOSPHATE-atom10 XANTHOSINE-5-PHOSPHATE-atom15" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond16" atomRefs="XANTHOSINE-5-PHOSPHATE-atom9 XANTHOSINE-5-PHOSPHATE-atom22" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond17" atomRefs="XANTHOSINE-5-PHOSPHATE-atom9 XANTHOSINE-5-PHOSPHATE-atom11" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond18" atomRefs="XANTHOSINE-5-PHOSPHATE-atom19 XANTHOSINE-5-PHOSPHATE-atom8" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond19" atomRefs="XANTHOSINE-5-PHOSPHATE-atom8 XANTHOSINE-5-PHOSPHATE-atom10" order="2"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond20" atomRefs="XANTHOSINE-5-PHOSPHATE-atom7 XANTHOSINE-5-PHOSPHATE-atom24" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond21" atomRefs="XANTHOSINE-5-PHOSPHATE-atom6 XANTHOSINE-5-PHOSPHATE-atom24" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond22" atomRefs="XANTHOSINE-5-PHOSPHATE-atom5 XANTHOSINE-5-PHOSPHATE-atom21" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond23" atomRefs="XANTHOSINE-5-PHOSPHATE-atom4 XANTHOSINE-5-PHOSPHATE-atom20" order="1"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond24" atomRefs="XANTHOSINE-5-PHOSPHATE-atom3 XANTHOSINE-5-PHOSPHATE-atom24" order="2"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond25" atomRefs="XANTHOSINE-5-PHOSPHATE-atom2 XANTHOSINE-5-PHOSPHATE-atom14" order="2"/> <bond id="XANTHOSINE-5-PHOSPHATE-bond26" atomRefs="XANTHOSINE-5-PHOSPHATE-atom1 XANTHOSINE-5-PHOSPHATE-atom13" order="2"/> <formula concise="H 11 P 1 N 4 C 10 O 9"/> 362.192 C2(=NC1(C(=O)NC(=O)NC=1N2C3(OC(COP(=O)([O-])[O-])C(O)C(O)3)))
<cml> <molecule id="GlcA-n-3-O-sulfoGlcNS" title="heparan sulfate containing a glucuronate--N,3-O-disulfo-D-glucosamine disaccharide" formalCharge="-2"> <atomArray> <atom id="GlcA-n-3-O-sulfoGlcNS-atom1" elementType="O" x2="1570.0" y2="1003.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom2" elementType="O" x2="1413.0" y2="1008.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom3" elementType="O" x2="1239.0" y2="1191.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom4" elementType="O" x2="1413.0" y2="1256.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom5" elementType="O" x2="1064.0" y2="1208.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom6" elementType="O" x2="921.0" y2="1373.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom7" elementType="O" x2="1064.0" y2="1457.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom8" elementType="O" x2="1197.0" y2="1049.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom9" elementType="O" x2="922.0" y2="1126.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom10" elementType="O" x2="849.0" y2="1250.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom11" elementType="C" x2="1413.0" y2="1173.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom12" elementType="C" x2="1484.0" y2="1131.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom13" elementType="C" x2="1340.0" y2="1131.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom14" elementType="C" x2="1484.0" y2="1049.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom15" elementType="C" x2="1340.0" y2="1049.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom16" elementType="C" x2="1136.0" y2="1250.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom17" elementType="C" x2="1136.0" y2="1332.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom18" elementType="C" x2="1064.0" y2="1373.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom19" elementType="C" x2="993.0" y2="1332.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom20" elementType="C" x2="993.0" y2="1250.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom21" elementType="C" x2="1269.0" y2="1008.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom22" elementType="C" x2="922.0" y2="1208.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom23" elementType="R1" x2="849.0" y2="1415.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom24" elementType="R2" x2="1648.0" y2="963.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom25" elementType="N" x2="1555.0" y2="1172.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom26" elementType="O" x2="1208.0" y2="1373.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom27" elementType="S" x2="1638.0" y2="1172.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom28" elementType="S" x2="1471.0" y2="1314.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom29" elementType="O" x2="1720.0" y2="1172.0" formalCharge="-1"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom30" elementType="O" x2="1638.0" y2="1090.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom31" elementType="O" x2="1638.0" y2="1255.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom32" elementType="O" x2="1530.0" y2="1373.0" formalCharge="-1"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom33" elementType="O" x2="1530.0" y2="1256.0"/> <atom id="GlcA-n-3-O-sulfoGlcNS-atom34" elementType="O" x2="1413.0" y2="1373.0"/> </atomArray> <bondArray> <bond id="GlcA-n-3-O-sulfoGlcNS-bond1" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom14 GlcA-n-3-O-sulfoGlcNS-atom1" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond2" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom2 GlcA-n-3-O-sulfoGlcNS-atom14" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond3" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom2 GlcA-n-3-O-sulfoGlcNS-atom15" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond4" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom13 GlcA-n-3-O-sulfoGlcNS-atom3" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond5" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom16 GlcA-n-3-O-sulfoGlcNS-atom3" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond6" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom11 GlcA-n-3-O-sulfoGlcNS-atom4" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond7" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom5 GlcA-n-3-O-sulfoGlcNS-atom16" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond8" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom5 GlcA-n-3-O-sulfoGlcNS-atom20" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond9" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom19 GlcA-n-3-O-sulfoGlcNS-atom6" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond10" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom18 GlcA-n-3-O-sulfoGlcNS-atom7" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond11" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom8 GlcA-n-3-O-sulfoGlcNS-atom21" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond12" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom9 GlcA-n-3-O-sulfoGlcNS-atom22" order="2"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond13" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom10 GlcA-n-3-O-sulfoGlcNS-atom22" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond14" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom11 GlcA-n-3-O-sulfoGlcNS-atom12" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond15" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom11 GlcA-n-3-O-sulfoGlcNS-atom13" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond16" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom12 GlcA-n-3-O-sulfoGlcNS-atom14" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond17" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom13 GlcA-n-3-O-sulfoGlcNS-atom15" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond18" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom15 GlcA-n-3-O-sulfoGlcNS-atom21" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond19" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom16 GlcA-n-3-O-sulfoGlcNS-atom17" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond20" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom17 GlcA-n-3-O-sulfoGlcNS-atom18" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond21" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom18 GlcA-n-3-O-sulfoGlcNS-atom19" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond22" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom19 GlcA-n-3-O-sulfoGlcNS-atom20" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond23" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom20 GlcA-n-3-O-sulfoGlcNS-atom22" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond24" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom6 GlcA-n-3-O-sulfoGlcNS-atom23" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond25" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom1 GlcA-n-3-O-sulfoGlcNS-atom24" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond26" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom12 GlcA-n-3-O-sulfoGlcNS-atom25" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond27" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom17 GlcA-n-3-O-sulfoGlcNS-atom26" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond28" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom25 GlcA-n-3-O-sulfoGlcNS-atom27" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond29" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom4 GlcA-n-3-O-sulfoGlcNS-atom28" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond30" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom27 GlcA-n-3-O-sulfoGlcNS-atom29" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond31" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom27 GlcA-n-3-O-sulfoGlcNS-atom30" order="2"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond32" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom27 GlcA-n-3-O-sulfoGlcNS-atom31" order="2"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond33" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom28 GlcA-n-3-O-sulfoGlcNS-atom32" order="1"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond34" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom28 GlcA-n-3-O-sulfoGlcNS-atom33" order="2"/> <bond id="GlcA-n-3-O-sulfoGlcNS-bond35" atomRefs="GlcA-n-3-O-sulfoGlcNS-atom28 GlcA-n-3-O-sulfoGlcNS-atom34" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(C(CO)OC(C(NS(=O)(=O)[O-])1)O[R2])OC2(C(O)C(C(C(C(O)=O)O2)O[R1])O))OS(=O)(=O)[O-]</string> </molecule> </cml>
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id="INOSITOL-1-3-4-TRIPHOSPHATE-atom11" elementType="O" x2="4365.0" y2="-4950.0"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom12" elementType="O" x2="4365.0" y2="-1650.0"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom13" elementType="O" x2="2936.0" y2="-4125.0"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom14" elementType="O" x2="2936.0" y2="-2475.0"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom15" elementType="O" x2="1457.0" y2="-1747.0" formalCharge="-1"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom16" elementType="C" x2="5080.0" y2="-3712.0"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom17" elementType="C" x2="5080.0" y2="-2888.0"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom18" elementType="C" x2="4365.0" y2="-4125.0"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom19" elementType="C" x2="4365.0" y2="-2475.0"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom20" elementType="C" x2="3651.0" y2="-3712.0"/> <atom id="INOSITOL-1-3-4-TRIPHOSPHATE-atom21" elementType="C" x2="3651.0" y2="-2888.0"/> <atom 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<atom id="Jasmonic-Acids-atom1" elementType="C" x2="12174.0" y2="-15658.0"/> <atom id="Jasmonic-Acids-atom2" elementType="O" x2="9729.0" y2="-1167.0" formalCharge="-1"/> <atom id="Jasmonic-Acids-atom3" elementType="C" x2="-20370.0" y2="-3155.0"/> <atom id="Jasmonic-Acids-atom4" elementType="C" x2="-3912.0" y2="-1975.0"/> <atom id="Jasmonic-Acids-atom5" elementType="O" x2="9729.0" y2="-8087.0"/> <atom id="Jasmonic-Acids-atom6" elementType="C" x2="4107.0" y2="-15613.0"/> <atom id="Jasmonic-Acids-atom7" elementType="C" x2="-11202.0" y2="-5059.0"/> <atom id="Jasmonic-Acids-atom8" elementType="C" x2="4367.0" y2="-4887.0"/> <atom id="Jasmonic-Acids-atom9" elementType="C" x2="24434.0" y2="-14487.0"/> <atom id="Jasmonic-Acids-atom10" elementType="C" x2="-24520.0" y2="-10681.0"/> <atom id="Jasmonic-Acids-atom11" elementType="C" x2="-11202.0" y2="-15353.0"/> <atom id="Jasmonic-Acids-atom12" elementType="C" x2="-2755.0" y2="-19545.0"/> <atom id="Jasmonic-Acids-atom13" elementType="C" x2="17988.0" y2="-19635.0"/> <atom id="Jasmonic-Acids-atom14" elementType="O" x2="-22963.0" y2="-24520.0"/> <atom id="Jasmonic-Acids-atom15" elementType="C" x2="-20370.0" y2="-17601.0"/> <bond id="Jasmonic-Acids-bond1" atomRefs="Jasmonic-Acids-atom1 Jasmonic-Acids-atom6" order="2"/> <bond id="Jasmonic-Acids-bond2" atomRefs="Jasmonic-Acids-atom2 Jasmonic-Acids-atom8" order="1"/> <bond id="Jasmonic-Acids-bond3" atomRefs="Jasmonic-Acids-atom3 Jasmonic-Acids-atom7" order="1"/> <bond id="Jasmonic-Acids-bond4" atomRefs="Jasmonic-Acids-atom4 Jasmonic-Acids-atom8" order="1"/> <bond id="Jasmonic-Acids-bond5" atomRefs="Jasmonic-Acids-atom5 Jasmonic-Acids-atom8" order="2"/> <bond id="Jasmonic-Acids-bond6" atomRefs="Jasmonic-Acids-atom6 Jasmonic-Acids-atom12" order="1"/> <bond id="Jasmonic-Acids-bond7" atomRefs="Jasmonic-Acids-atom7 Jasmonic-Acids-atom4" order="1"/> <bond id="Jasmonic-Acids-bond8" atomRefs="Jasmonic-Acids-atom9 Jasmonic-Acids-atom13" order="1"/> <bond id="Jasmonic-Acids-bond9" atomRefs="Jasmonic-Acids-atom10 Jasmonic-Acids-atom3" order="1"/> <bond id="Jasmonic-Acids-bond10" atomRefs="Jasmonic-Acids-atom11 Jasmonic-Acids-atom15" order="1"/> <bond id="Jasmonic-Acids-bond11" atomRefs="Jasmonic-Acids-atom11 Jasmonic-Acids-atom7" order="1"/> <bond id="Jasmonic-Acids-bond12" atomRefs="Jasmonic-Acids-atom12 Jasmonic-Acids-atom11" order="1"/> <bond id="Jasmonic-Acids-bond13" atomRefs="Jasmonic-Acids-atom13 Jasmonic-Acids-atom1" order="1"/> <bond id="Jasmonic-Acids-bond14" atomRefs="Jasmonic-Acids-atom15 Jasmonic-Acids-atom14" order="2"/> <bond id="Jasmonic-Acids-bond15" atomRefs="Jasmonic-Acids-atom15 Jasmonic-Acids-atom10" order="1"/> <formula concise="H 17 O 3 C 12"/> 209.264 CCC=CCC1(C(CC(=O)[O-])CCC(=O)1)
<cml> <molecule id="Heparan-sulfate-L-IdoA-2S" title="[heparan-sulfate]-2-O-sulfo-alpha-L-iduronate" formalCharge="-1" dictRef="dictHeparan-sulfate-L-IdoA-2S"> <atomArray> <atom id="Heparan-sulfate-L-IdoA-2S-atom1" elementType="O" x2="1311.0" y2="1172.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom2" elementType="O" x2="1167.0" y2="1172.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom3" elementType="O" x2="1311.0" y2="1337.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom4" elementType="O" x2="1168.0" y2="1421.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom5" elementType="O" x2="1023.0" y2="1089.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom6" elementType="O" x2="952.0" y2="1212.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom7" elementType="C" x2="1240.0" y2="1213.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom8" elementType="C" x2="1240.0" y2="1296.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom9" elementType="C" x2="1096.0" y2="1212.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom10" elementType="C" x2="1168.0" y2="1337.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom11" elementType="C" x2="1096.0" y2="1295.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom12" elementType="C" x2="1023.0" y2="1172.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom13" elementType="O" x2="1022.0" y2="1335.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom14" elementType="R1" x2="951.0" y2="1376.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom15" elementType="R2" x2="1383.0" y2="1130.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom16" elementType="S" x2="1393.0" y2="1337.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom17" elementType="O" x2="1476.0" y2="1337.0" formalCharge="-1"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom18" elementType="O" x2="1393.0" y2="1255.0"/> <atom id="Heparan-sulfate-L-IdoA-2S-atom19" elementType="O" x2="1393.0" y2="1420.0"/> </atomArray> <bondArray> <bond id="Heparan-sulfate-L-IdoA-2S-bond1" atomRefs="Heparan-sulfate-L-IdoA-2S-atom7 Heparan-sulfate-L-IdoA-2S-atom1" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond2" atomRefs="Heparan-sulfate-L-IdoA-2S-atom2 Heparan-sulfate-L-IdoA-2S-atom7" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond3" atomRefs="Heparan-sulfate-L-IdoA-2S-atom2 Heparan-sulfate-L-IdoA-2S-atom9" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond4" atomRefs="Heparan-sulfate-L-IdoA-2S-atom8 Heparan-sulfate-L-IdoA-2S-atom3" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond5" atomRefs="Heparan-sulfate-L-IdoA-2S-atom10 Heparan-sulfate-L-IdoA-2S-atom4" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond6" atomRefs="Heparan-sulfate-L-IdoA-2S-atom5 Heparan-sulfate-L-IdoA-2S-atom12" order="2"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond7" atomRefs="Heparan-sulfate-L-IdoA-2S-atom6 Heparan-sulfate-L-IdoA-2S-atom12" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond8" atomRefs="Heparan-sulfate-L-IdoA-2S-atom7 Heparan-sulfate-L-IdoA-2S-atom8" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond9" atomRefs="Heparan-sulfate-L-IdoA-2S-atom8 Heparan-sulfate-L-IdoA-2S-atom10" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond10" atomRefs="Heparan-sulfate-L-IdoA-2S-atom9 Heparan-sulfate-L-IdoA-2S-atom11" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond11" atomRefs="Heparan-sulfate-L-IdoA-2S-atom9 Heparan-sulfate-L-IdoA-2S-atom12" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond12" atomRefs="Heparan-sulfate-L-IdoA-2S-atom10 Heparan-sulfate-L-IdoA-2S-atom11" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond13" atomRefs="Heparan-sulfate-L-IdoA-2S-atom11 Heparan-sulfate-L-IdoA-2S-atom13" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond14" atomRefs="Heparan-sulfate-L-IdoA-2S-atom13 Heparan-sulfate-L-IdoA-2S-atom14" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond15" atomRefs="Heparan-sulfate-L-IdoA-2S-atom1 Heparan-sulfate-L-IdoA-2S-atom15" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond16" atomRefs="Heparan-sulfate-L-IdoA-2S-atom3 Heparan-sulfate-L-IdoA-2S-atom16" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond17" atomRefs="Heparan-sulfate-L-IdoA-2S-atom16 Heparan-sulfate-L-IdoA-2S-atom17" order="1"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond18" atomRefs="Heparan-sulfate-L-IdoA-2S-atom16 Heparan-sulfate-L-IdoA-2S-atom18" order="2"/> <bond id="Heparan-sulfate-L-IdoA-2S-bond19" atomRefs="Heparan-sulfate-L-IdoA-2S-atom16 Heparan-sulfate-L-IdoA-2S-atom19" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(C(C(O[R1])C(C(O)=O)O1)O)OS(=O)(=O)[O-])O[R2]</string> </molecule> </cml>
<cml> <molecule id="Fatty-Acyl-CoA" title="a long-chain acyl-CoA" formalCharge="-4" dictRef="dictFatty-Acyl-CoA"> <atomArray> <atom id="Fatty-Acyl-CoA-atom1" elementType="O" x2="173960.0" y2="-488740.0"/> <atom id="Fatty-Acyl-CoA-atom2" elementType="R" x2="247130.0" y2="-366010.0"/> <atom id="Fatty-Acyl-CoA-atom3" elementType="S" x2="104250.0" y2="-364010.0"/> <atom id="Fatty-Acyl-CoA-atom4" elementType="C" x2="175110.0" y2="-406250.0"/> <atom id="Fatty-Acyl-CoA-atom5" elementType="C" x2="-421230.0" y2="113310.0"/> <atom id="Fatty-Acyl-CoA-atom6" elementType="O" x2="-741600.0" y2="-76280.0" formalCharge="-1"/> <atom id="Fatty-Acyl-CoA-atom7" elementType="O" x2="-396300.0" y2="258180.0"/> <atom id="Fatty-Acyl-CoA-atom8" elementType="O" x2="-605580.0" y2="-225730.0" formalCharge="-1"/> <atom id="Fatty-Acyl-CoA-atom9" elementType="N" x2="-343120.0" y2="86770.0"/> <atom id="Fatty-Acyl-CoA-atom10" elementType="N" x2="-266010.0" y2="216280.0"/> <atom id="Fatty-Acyl-CoA-atom11" elementType="O" x2="-710040.0" y2="38770.0"/> <atom id="Fatty-Acyl-CoA-atom12" elementType="N" x2="-236180.0" y2="6870.0"/> <atom id="Fatty-Acyl-CoA-atom13" elementType="N" x2="-395820.0" y2="-405990.0"/> <atom id="Fatty-Acyl-CoA-atom14" elementType="O" x2="-657990.0" y2="343350.0" formalCharge="-1"/> <atom id="Fatty-Acyl-CoA-atom15" elementType="O" x2="-630450.0" y2="-111740.0"/> <atom id="Fatty-Acyl-CoA-atom16" elementType="C" x2="-528170.0" y2="193190.0"/> <atom id="Fatty-Acyl-CoA-atom17" elementType="C" x2="-610220.0" y2="-365050.0"/> <atom id="Fatty-Acyl-CoA-atom18" elementType="C" x2="-275730.0" y2="134360.0"/> <atom id="Fatty-Acyl-CoA-atom19" elementType="P" x2="-668290.0" y2="-38430.0"/> <atom id="Fatty-Acyl-CoA-atom20" elementType="C" x2="-190210.0" y2="248830.0"/> <atom id="Fatty-Acyl-CoA-atom21" elementType="O" x2="-488620.0" y2="65710.0"/> <atom id="Fatty-Acyl-CoA-atom22" elementType="O" x2="-492990.0" y2="342800.0"/> <atom id="Fatty-Acyl-CoA-atom23" elementType="O" x2="-575220.0" y2="425580.0" formalCharge="-1"/> <atom id="Fatty-Acyl-CoA-atom24" elementType="C" x2="-681730.0" y2="-323900.0"/> <atom id="Fatty-Acyl-CoA-atom25" elementType="C" x2="-318670.0" y2="7970.0"/> <atom id="Fatty-Acyl-CoA-atom26" elementType="O" x2="-575770.0" y2="260580.0"/> <atom id="Fatty-Acyl-CoA-atom27" elementType="C" x2="-633500.0" y2="90640.0"/> <atom id="Fatty-Acyl-CoA-atom28" elementType="P" x2="-675010.0" y2="-181170.0"/> <atom id="Fatty-Acyl-CoA-atom29" elementType="C" x2="-554710.0" y2="115090.0"/> <atom id="Fatty-Acyl-CoA-atom30" elementType="P" x2="-575490.0" y2="343080.0"/> <atom id="Fatty-Acyl-CoA-atom31" elementType="O" x2="-719570.0" y2="-250600.0"/> <atom id="Fatty-Acyl-CoA-atom32" elementType="C" x2="-209640.0" y2="84990.0"/> <atom id="Fatty-Acyl-CoA-atom33" elementType="N" x2="-124120.0" y2="199450.0"/> <atom id="Fatty-Acyl-CoA-atom34" elementType="O" x2="-744440.0" y2="-136600.0"/> <atom id="Fatty-Acyl-CoA-atom35" elementType="O" x2="-594980.0" y2="-590.0"/> <atom id="Fatty-Acyl-CoA-atom36" elementType="N" x2="-67740.0" y2="68160.0"/> <atom id="Fatty-Acyl-CoA-atom37" elementType="C" x2="-133830.0" y2="117540.0"/> <atom id="Fatty-Acyl-CoA-atom38" elementType="C" x2="-445680.0" y2="192090.0"/> <atom id="Fatty-Acyl-CoA-atom39" elementType="C" x2="-467330.0" y2="-364840.0"/> <atom id="Fatty-Acyl-CoA-atom40" elementType="C" x2="-538720.0" y2="-406200.0"/> <atom id="Fatty-Acyl-CoA-atom41" elementType="O" x2="-467450.0" y2="-282340.0"/> <atom id="Fatty-Acyl-CoA-atom42" elementType="O" x2="-538600.0" y2="-488700.0"/> <atom id="Fatty-Acyl-CoA-atom43" elementType="C" x2="-651370.0" y2="-436560.0"/> <atom id="Fatty-Acyl-CoA-atom44" elementType="C" x2="-569080.0" y2="-293540.0"/> <atom id="Fatty-Acyl-CoA-atom45" elementType="C" x2="-324430.0" y2="-364640.0"/> <atom id="Fatty-Acyl-CoA-atom46" elementType="C" x2="-252930.0" y2="-405780.0"/> <atom id="Fatty-Acyl-CoA-atom47" elementType="C" x2="-181540.0" y2="-364430.0"/> <atom id="Fatty-Acyl-CoA-atom48" elementType="N" x2="-110030.0" y2="-405570.0"/> <atom id="Fatty-Acyl-CoA-atom49" elementType="C" x2="-38650.0" y2="-364220.0"/> <atom id="Fatty-Acyl-CoA-atom50" elementType="C" x2="32860.0" y2="-405370.0"/> <atom id="Fatty-Acyl-CoA-atom51" elementType="O" x2="-181660.0" y2="-281930.0"/> </atomArray> <bondArray> <bond id="Fatty-Acyl-CoA-bond1" atomRefs="Fatty-Acyl-CoA-atom3 Fatty-Acyl-CoA-atom4" order="1"/> <bond id="Fatty-Acyl-CoA-bond2" atomRefs="Fatty-Acyl-CoA-atom2 Fatty-Acyl-CoA-atom4" order="1"/> <bond id="Fatty-Acyl-CoA-bond3" atomRefs="Fatty-Acyl-CoA-atom1 Fatty-Acyl-CoA-atom4" order="2"/> <bond id="Fatty-Acyl-CoA-bond4" atomRefs="Fatty-Acyl-CoA-atom50 Fatty-Acyl-CoA-atom3" order="1"/> <bond id="Fatty-Acyl-CoA-bond5" atomRefs="Fatty-Acyl-CoA-atom5 Fatty-Acyl-CoA-atom9" order="1"/> <bond id="Fatty-Acyl-CoA-bond6" atomRefs="Fatty-Acyl-CoA-atom5 Fatty-Acyl-CoA-atom38" order="1"/> <bond id="Fatty-Acyl-CoA-bond7" atomRefs="Fatty-Acyl-CoA-atom6 Fatty-Acyl-CoA-atom19" order="1"/> <bond id="Fatty-Acyl-CoA-bond8" atomRefs="Fatty-Acyl-CoA-atom38 Fatty-Acyl-CoA-atom7" order="1"/> <bond id="Fatty-Acyl-CoA-bond9" atomRefs="Fatty-Acyl-CoA-atom8 Fatty-Acyl-CoA-atom28" order="1"/> <bond id="Fatty-Acyl-CoA-bond10" atomRefs="Fatty-Acyl-CoA-atom9 Fatty-Acyl-CoA-atom25" order="1"/> <bond id="Fatty-Acyl-CoA-bond11" atomRefs="Fatty-Acyl-CoA-atom20 Fatty-Acyl-CoA-atom10" order="2"/> <bond id="Fatty-Acyl-CoA-bond12" atomRefs="Fatty-Acyl-CoA-atom11 Fatty-Acyl-CoA-atom27" order="1"/> <bond id="Fatty-Acyl-CoA-bond13" atomRefs="Fatty-Acyl-CoA-atom12 Fatty-Acyl-CoA-atom32" order="1"/> <bond id="Fatty-Acyl-CoA-bond14" atomRefs="Fatty-Acyl-CoA-atom13 Fatty-Acyl-CoA-atom39" order="1"/> <bond id="Fatty-Acyl-CoA-bond15" atomRefs="Fatty-Acyl-CoA-atom14 Fatty-Acyl-CoA-atom30" order="1"/> <bond id="Fatty-Acyl-CoA-bond16" atomRefs="Fatty-Acyl-CoA-atom15 Fatty-Acyl-CoA-atom19" order="1"/> <bond id="Fatty-Acyl-CoA-bond17" atomRefs="Fatty-Acyl-CoA-atom16 Fatty-Acyl-CoA-atom38" order="1"/> <bond id="Fatty-Acyl-CoA-bond18" atomRefs="Fatty-Acyl-CoA-atom17 Fatty-Acyl-CoA-atom24" order="1"/> <bond id="Fatty-Acyl-CoA-bond19" atomRefs="Fatty-Acyl-CoA-atom10 Fatty-Acyl-CoA-atom18" order="1"/> <bond id="Fatty-Acyl-CoA-bond20" atomRefs="Fatty-Acyl-CoA-atom18 Fatty-Acyl-CoA-atom9" order="1"/> <bond id="Fatty-Acyl-CoA-bond21" atomRefs="Fatty-Acyl-CoA-atom19 Fatty-Acyl-CoA-atom11" order="1"/> <bond id="Fatty-Acyl-CoA-bond22" atomRefs="Fatty-Acyl-CoA-atom33 Fatty-Acyl-CoA-atom20" order="1"/> <bond id="Fatty-Acyl-CoA-bond23" atomRefs="Fatty-Acyl-CoA-atom21 Fatty-Acyl-CoA-atom5" order="1"/> <bond id="Fatty-Acyl-CoA-bond24" atomRefs="Fatty-Acyl-CoA-atom22 Fatty-Acyl-CoA-atom30" order="2"/> <bond id="Fatty-Acyl-CoA-bond25" atomRefs="Fatty-Acyl-CoA-atom23 Fatty-Acyl-CoA-atom30" order="1"/> <bond id="Fatty-Acyl-CoA-bond26" atomRefs="Fatty-Acyl-CoA-atom24 Fatty-Acyl-CoA-atom31" order="1"/> <bond id="Fatty-Acyl-CoA-bond27" atomRefs="Fatty-Acyl-CoA-atom25 Fatty-Acyl-CoA-atom12" order="2"/> <bond id="Fatty-Acyl-CoA-bond28" atomRefs="Fatty-Acyl-CoA-atom26 Fatty-Acyl-CoA-atom30" order="1"/> <bond id="Fatty-Acyl-CoA-bond29" atomRefs="Fatty-Acyl-CoA-atom16 Fatty-Acyl-CoA-atom26" order="1"/> <bond id="Fatty-Acyl-CoA-bond30" atomRefs="Fatty-Acyl-CoA-atom29 Fatty-Acyl-CoA-atom27" order="1"/> <bond id="Fatty-Acyl-CoA-bond31" atomRefs="Fatty-Acyl-CoA-atom28 Fatty-Acyl-CoA-atom15" order="1"/> <bond id="Fatty-Acyl-CoA-bond32" atomRefs="Fatty-Acyl-CoA-atom29 Fatty-Acyl-CoA-atom21" order="1"/> <bond id="Fatty-Acyl-CoA-bond33" atomRefs="Fatty-Acyl-CoA-atom29 Fatty-Acyl-CoA-atom16" order="1"/> <bond id="Fatty-Acyl-CoA-bond34" atomRefs="Fatty-Acyl-CoA-atom31 Fatty-Acyl-CoA-atom28" order="1"/> <bond id="Fatty-Acyl-CoA-bond35" atomRefs="Fatty-Acyl-CoA-atom32 Fatty-Acyl-CoA-atom18" order="2"/> <bond id="Fatty-Acyl-CoA-bond36" atomRefs="Fatty-Acyl-CoA-atom37 Fatty-Acyl-CoA-atom33" order="2"/> <bond id="Fatty-Acyl-CoA-bond37" atomRefs="Fatty-Acyl-CoA-atom34 Fatty-Acyl-CoA-atom28" order="2"/> <bond id="Fatty-Acyl-CoA-bond38" atomRefs="Fatty-Acyl-CoA-atom35 Fatty-Acyl-CoA-atom19" order="2"/> <bond id="Fatty-Acyl-CoA-bond39" atomRefs="Fatty-Acyl-CoA-atom36 Fatty-Acyl-CoA-atom37" order="1"/> <bond id="Fatty-Acyl-CoA-bond40" atomRefs="Fatty-Acyl-CoA-atom32 Fatty-Acyl-CoA-atom37" order="1"/> <bond id="Fatty-Acyl-CoA-bond41" atomRefs="Fatty-Acyl-CoA-atom39 Fatty-Acyl-CoA-atom40" order="1"/> <bond id="Fatty-Acyl-CoA-bond42" atomRefs="Fatty-Acyl-CoA-atom40 Fatty-Acyl-CoA-atom17" order="1"/> <bond id="Fatty-Acyl-CoA-bond43" atomRefs="Fatty-Acyl-CoA-atom41 Fatty-Acyl-CoA-atom39" order="2"/> <bond id="Fatty-Acyl-CoA-bond44" atomRefs="Fatty-Acyl-CoA-atom40 Fatty-Acyl-CoA-atom42" order="1"/> <bond id="Fatty-Acyl-CoA-bond45" atomRefs="Fatty-Acyl-CoA-atom17 Fatty-Acyl-CoA-atom43" order="1"/> <bond id="Fatty-Acyl-CoA-bond46" atomRefs="Fatty-Acyl-CoA-atom17 Fatty-Acyl-CoA-atom44" order="1"/> <bond id="Fatty-Acyl-CoA-bond47" atomRefs="Fatty-Acyl-CoA-atom13 Fatty-Acyl-CoA-atom45" order="1"/> <bond id="Fatty-Acyl-CoA-bond48" atomRefs="Fatty-Acyl-CoA-atom45 Fatty-Acyl-CoA-atom46" order="1"/> <bond id="Fatty-Acyl-CoA-bond49" atomRefs="Fatty-Acyl-CoA-atom46 Fatty-Acyl-CoA-atom47" order="1"/> <bond id="Fatty-Acyl-CoA-bond50" atomRefs="Fatty-Acyl-CoA-atom47 Fatty-Acyl-CoA-atom48" order="1"/> <bond id="Fatty-Acyl-CoA-bond51" atomRefs="Fatty-Acyl-CoA-atom48 Fatty-Acyl-CoA-atom49" order="1"/> <bond id="Fatty-Acyl-CoA-bond52" atomRefs="Fatty-Acyl-CoA-atom49 Fatty-Acyl-CoA-atom50" order="1"/> <bond id="Fatty-Acyl-CoA-bond53" atomRefs="Fatty-Acyl-CoA-atom47 Fatty-Acyl-CoA-atom51" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C3(N=C(C1(=C(N(C=N1)C2(OC(C(OP([O-])(=O)[O-])C(O)2)COP(=O)(OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)[R])[O-])[O-]))N=3))N)</string> </molecule> </cml>
<atom id="PHE-atom1" elementType="C" x2="1421.0" y2="1138.0"/> <atom id="PHE-atom2" elementType="C" x2="1421.0" y2="1222.0"/> <atom id="PHE-atom3" elementType="C" x2="1348.0" y2="1263.0"/> <atom id="PHE-atom4" elementType="C" x2="1277.0" y2="1222.0"/> <atom id="PHE-atom5" elementType="C" x2="1277.0" y2="1138.0"/> <atom id="PHE-atom6" elementType="C" x2="1348.0" y2="1097.0"/> <atom id="PHE-atom7" elementType="C" x2="1492.0" y2="1097.0"/> <atom id="PHE-atom8" elementType="C" x2="1562.0" y2="1137.0"/> <atom id="PHE-atom9" elementType="C" x2="1634.0" y2="1097.0"/> <atom id="PHE-atom10" elementType="O" x2="1703.0" y2="1137.0" formalCharge="-1"/> <atom id="PHE-atom11" elementType="O" x2="1634.0" y2="1013.0"/> <atom id="PHE-atom12" elementType="N" x2="1562.0" y2="1222.0" formalCharge="1"/> <bond id="PHE-bond1" atomRefs="PHE-atom2 PHE-atom1" order="2"/> <bond id="PHE-bond2" atomRefs="PHE-atom3 PHE-atom2" order="1"/> <bond id="PHE-bond3" atomRefs="PHE-atom4 PHE-atom3" order="2"/> <bond id="PHE-bond4" atomRefs="PHE-atom5 PHE-atom4" order="1"/> <bond id="PHE-bond5" atomRefs="PHE-atom6 PHE-atom5" order="2"/> <bond id="PHE-bond6" atomRefs="PHE-atom1 PHE-atom6" order="1"/> <bond id="PHE-bond7" atomRefs="PHE-atom1 PHE-atom7" order="1"/> <bond id="PHE-bond8" atomRefs="PHE-atom7 PHE-atom8" order="1"/> <bond id="PHE-bond9" atomRefs="PHE-atom8 PHE-atom9" order="1"/> <bond id="PHE-bond10" atomRefs="PHE-atom9 PHE-atom10" order="1"/> <bond id="PHE-bond11" atomRefs="PHE-atom9 PHE-atom11" order="2"/> <bond id="PHE-bond12" atomRefs="PHE-atom8 PHE-atom12" order="1"/> <formula concise="H 11 N 1 O 2 C 9"/> 165.191 C(=O)([O-])C([N+])CC1(C=CC=CC=1)
<cml> <molecule id="Aryl-Alcohol" title="a phenol" formalCharge="0" dictRef="dictAryl-Alcohol"> <atomArray> <atom id="Aryl-Alcohol-atom1" elementType="O" x2="1212.0" y2="0.0"/> <atom id="Aryl-Alcohol-atom2" elementType="R" x2="0.0" y2="-700.0"/> </atomArray> <bondArray> <bond id="Aryl-Alcohol-bond1" atomRefs="Aryl-Alcohol-atom1 Aryl-Alcohol-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">O[R]</string> </molecule> </cml>
<cml> <molecule id="Dermatan-NacGal" title="[dermatan]-N-acetyl-D-galactosamine" formalCharge="0" dictRef="dictDermatan-NacGal"> <atomArray> <atom id="Dermatan-NacGal-atom1" elementType="O" x2="1684.0" y2="1315.0"/> <atom id="Dermatan-NacGal-atom2" elementType="O" x2="1683.0" y2="1044.0"/> <atom id="Dermatan-NacGal-atom3" elementType="O" x2="1825.0" y2="1045.0"/> <atom id="Dermatan-NacGal-atom4" elementType="O" x2="1541.0" y2="1208.0"/> <atom id="Dermatan-NacGal-atom5" elementType="O" x2="1752.0" y2="1333.0"/> <atom id="Dermatan-NacGal-atom6" elementType="N" x2="1825.0" y2="1208.0"/> <atom id="Dermatan-NacGal-atom7" elementType="C" x2="1684.0" y2="1209.0"/> <atom id="Dermatan-NacGal-atom8" elementType="C" x2="1755.0" y2="1168.0"/> <atom id="Dermatan-NacGal-atom9" elementType="C" x2="1612.0" y2="1167.0"/> <atom id="Dermatan-NacGal-atom10" elementType="C" x2="1755.0" y2="1085.0"/> <atom id="Dermatan-NacGal-atom11" elementType="C" x2="1612.0" y2="1085.0"/> <atom id="Dermatan-NacGal-atom12" elementType="C" x2="1541.0" y2="1044.0"/> <atom id="Dermatan-NacGal-atom13" elementType="C" x2="1825.0" y2="1291.0"/> <atom id="Dermatan-NacGal-atom14" elementType="C" x2="1898.0" y2="1332.0"/> <atom id="Dermatan-NacGal-atom15" elementType="R2" x2="1613.0" y2="1356.0"/> <atom id="Dermatan-NacGal-atom16" elementType="R1" x2="1825.0" y2="963.0"/> <atom id="Dermatan-NacGal-atom17" elementType="O" x2="1458.0" y2="1044.0"/> </atomArray> <bondArray> <bond id="Dermatan-NacGal-bond1" atomRefs="Dermatan-NacGal-atom7 Dermatan-NacGal-atom1" order="1"/> <bond id="Dermatan-NacGal-bond2" atomRefs="Dermatan-NacGal-atom2 Dermatan-NacGal-atom10" order="1"/> <bond id="Dermatan-NacGal-bond3" atomRefs="Dermatan-NacGal-atom2 Dermatan-NacGal-atom11" order="1"/> <bond id="Dermatan-NacGal-bond4" atomRefs="Dermatan-NacGal-atom10 Dermatan-NacGal-atom3" order="1"/> <bond id="Dermatan-NacGal-bond5" atomRefs="Dermatan-NacGal-atom9 Dermatan-NacGal-atom4" order="1"/> <bond id="Dermatan-NacGal-bond6" atomRefs="Dermatan-NacGal-atom5 Dermatan-NacGal-atom13" order="2"/> <bond id="Dermatan-NacGal-bond7" atomRefs="Dermatan-NacGal-atom8 Dermatan-NacGal-atom6" order="1"/> <bond id="Dermatan-NacGal-bond8" atomRefs="Dermatan-NacGal-atom6 Dermatan-NacGal-atom13" order="1"/> <bond id="Dermatan-NacGal-bond9" atomRefs="Dermatan-NacGal-atom7 Dermatan-NacGal-atom8" order="1"/> <bond id="Dermatan-NacGal-bond10" atomRefs="Dermatan-NacGal-atom7 Dermatan-NacGal-atom9" order="1"/> <bond id="Dermatan-NacGal-bond11" atomRefs="Dermatan-NacGal-atom8 Dermatan-NacGal-atom10" order="1"/> <bond id="Dermatan-NacGal-bond12" atomRefs="Dermatan-NacGal-atom9 Dermatan-NacGal-atom11" order="1"/> <bond id="Dermatan-NacGal-bond13" atomRefs="Dermatan-NacGal-atom11 Dermatan-NacGal-atom12" order="1"/> <bond id="Dermatan-NacGal-bond14" atomRefs="Dermatan-NacGal-atom13 Dermatan-NacGal-atom14" order="1"/> <bond id="Dermatan-NacGal-bond15" atomRefs="Dermatan-NacGal-atom1 Dermatan-NacGal-atom15" order="1"/> <bond id="Dermatan-NacGal-bond16" atomRefs="Dermatan-NacGal-atom3 Dermatan-NacGal-atom16" order="1"/> <bond id="Dermatan-NacGal-bond17" atomRefs="Dermatan-NacGal-atom12 Dermatan-NacGal-atom17" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(C(C(C(O[R1])O1)NC(C)=O)O[R2])O)</string> </molecule> </cml>
<cml> <molecule id="Hyaluronan-glucuronate-terminal" title="beta-D-glucuronosyl-[hyaluronan]" formalCharge="-1" dictRef="dictHyaluronan-glucuronate-terminal"> <atomArray> <atom id="Hyaluronan-glucuronate-terminal-atom1" elementType="O" x2="-2564.0" y2="1454.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom2" elementType="O" x2="-3998.0" y2="1454.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom3" elementType="O" x2="-3972.0" y2="4034.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom4" elementType="O" x2="-5413.0" y2="3102.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom5" elementType="O" x2="-6045.0" y2="1986.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom6" elementType="C" x2="-2563.0" y2="3104.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom7" elementType="Hyaluronan" x2="-1368.0" y2="553.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom8" elementType="C" x2="-3275.0" y2="1864.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom9" elementType="C" x2="-3275.0" y2="2690.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom10" elementType="C" x2="-3998.0" y2="3102.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom11" elementType="C" x2="-4709.0" y2="2690.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom12" elementType="C" x2="-4709.0" y2="1864.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom13" elementType="C" x2="-5413.0" y2="1454.0"/> <atom id="Hyaluronan-glucuronate-terminal-atom14" elementType="O" x2="-5824.0" y2="741.0" formalCharge="-1"/> </atomArray> <bondArray> <bond id="Hyaluronan-glucuronate-terminal-bond1" atomRefs="Hyaluronan-glucuronate-terminal-atom1 Hyaluronan-glucuronate-terminal-atom7" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond2" atomRefs="Hyaluronan-glucuronate-terminal-atom8 Hyaluronan-glucuronate-terminal-atom1" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond3" atomRefs="Hyaluronan-glucuronate-terminal-atom2 Hyaluronan-glucuronate-terminal-atom8" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond4" atomRefs="Hyaluronan-glucuronate-terminal-atom2 Hyaluronan-glucuronate-terminal-atom12" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond5" atomRefs="Hyaluronan-glucuronate-terminal-atom10 Hyaluronan-glucuronate-terminal-atom3" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond6" atomRefs="Hyaluronan-glucuronate-terminal-atom11 Hyaluronan-glucuronate-terminal-atom4" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond7" atomRefs="Hyaluronan-glucuronate-terminal-atom5 Hyaluronan-glucuronate-terminal-atom13" order="2"/> <bond id="Hyaluronan-glucuronate-terminal-bond8" atomRefs="Hyaluronan-glucuronate-terminal-atom9 Hyaluronan-glucuronate-terminal-atom6" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond9" atomRefs="Hyaluronan-glucuronate-terminal-atom8 Hyaluronan-glucuronate-terminal-atom9" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond10" atomRefs="Hyaluronan-glucuronate-terminal-atom9 Hyaluronan-glucuronate-terminal-atom10" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond11" atomRefs="Hyaluronan-glucuronate-terminal-atom10 Hyaluronan-glucuronate-terminal-atom11" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond12" atomRefs="Hyaluronan-glucuronate-terminal-atom11 Hyaluronan-glucuronate-terminal-atom12" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond13" atomRefs="Hyaluronan-glucuronate-terminal-atom12 Hyaluronan-glucuronate-terminal-atom13" order="1"/> <bond id="Hyaluronan-glucuronate-terminal-bond14" atomRefs="Hyaluronan-glucuronate-terminal-atom13 Hyaluronan-glucuronate-terminal-atom14" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC1(C(C(C(C([O-])=O)OC1O[hyaluronan])O)O)</string> </molecule> </cml>
<atom id="LANOSTEROL-atom1" elementType="C" x2="8851.0" y2="-3215.0"/> <atom id="LANOSTEROL-atom2" elementType="C" x2="7789.0" y2="-2259.0"/> <atom id="LANOSTEROL-atom3" elementType="C" x2="4774.0" y2="-4540.0"/> <atom id="LANOSTEROL-atom4" elementType="C" x2="2143.0" y2="0.0"/> <atom id="LANOSTEROL-atom5" elementType="C" x2="714.0" y2="0.0"/> <atom id="LANOSTEROL-atom6" elementType="C" x2="2143.0" y2="-2475.0"/> <atom id="LANOSTEROL-atom7" elementType="C" x2="4287.0" y2="-1238.0"/> <atom id="LANOSTEROL-atom8" elementType="C" x2="4287.0" y2="-3712.0"/> <atom id="LANOSTEROL-atom9" elementType="O" x2="0.0" y2="-412.0"/> <atom id="LANOSTEROL-atom10" elementType="C" x2="7492.0" y2="-3657.0"/> <atom id="LANOSTEROL-atom11" elementType="C" x2="6685.0" y2="-3486.0"/> <atom id="LANOSTEROL-atom12" elementType="C" x2="3572.0" y2="-825.0"/> <atom id="LANOSTEROL-atom13" elementType="C" x2="2858.0" y2="-2888.0"/> <atom id="LANOSTEROL-atom14" elementType="C" x2="6133.0" y2="-4098.0"/> <atom id="LANOSTEROL-atom15" elementType="C" x2="2858.0" y2="-412.0"/> <atom id="LANOSTEROL-atom16" elementType="C" x2="714.0" y2="-1650.0"/> <atom id="LANOSTEROL-atom17" elementType="C" x2="5556.0" y2="-2475.0"/> <atom id="LANOSTEROL-atom18" elementType="C" x2="1429.0" y2="-2062.0"/> <atom id="LANOSTEROL-atom19" elementType="C" x2="3572.0" y2="-3300.0"/> <atom id="LANOSTEROL-atom20" elementType="C" x2="5071.0" y2="-1807.0"/> <atom id="LANOSTEROL-atom21" elementType="C" x2="8044.0" y2="-3044.0"/> <atom id="LANOSTEROL-atom22" elementType="C" x2="2858.0" y2="-2062.0"/> <atom id="LANOSTEROL-atom23" elementType="C" x2="3572.0" y2="-1650.0"/> <atom id="LANOSTEROL-atom24" elementType="C" x2="5327.0" y2="-3927.0"/> <atom id="LANOSTEROL-atom25" elementType="C" x2="714.0" y2="-825.0"/> <atom id="LANOSTEROL-atom26" elementType="C" x2="5071.0" y2="-3143.0"/> <atom id="LANOSTEROL-atom27" elementType="C" x2="2143.0" y2="-825.0"/> <atom id="LANOSTEROL-atom28" elementType="C" x2="1429.0" y2="-412.0"/> <atom id="LANOSTEROL-atom29" elementType="C" x2="2143.0" y2="-1650.0"/> <atom id="LANOSTEROL-atom30" elementType="C" x2="4287.0" y2="-2062.0"/> <atom id="LANOSTEROL-atom31" elementType="C" x2="4287.0" y2="-2888.0"/> <bond id="LANOSTEROL-bond1" atomRefs="LANOSTEROL-atom1 LANOSTEROL-atom21" order="1"/> <bond id="LANOSTEROL-bond2" atomRefs="LANOSTEROL-atom2 LANOSTEROL-atom21" order="1"/> <bond id="LANOSTEROL-bond3" atomRefs="LANOSTEROL-atom3 LANOSTEROL-atom24" order="1"/> <bond id="LANOSTEROL-bond4" atomRefs="LANOSTEROL-atom28 LANOSTEROL-atom4" order="1"/> <bond id="LANOSTEROL-bond5" atomRefs="LANOSTEROL-atom28 LANOSTEROL-atom5" order="1"/> <bond id="LANOSTEROL-bond6" atomRefs="LANOSTEROL-atom29 LANOSTEROL-atom6" order="1"/> <bond id="LANOSTEROL-bond7" atomRefs="LANOSTEROL-atom30 LANOSTEROL-atom7" order="1"/> <bond id="LANOSTEROL-bond8" atomRefs="LANOSTEROL-atom31 LANOSTEROL-atom8" order="1"/> <bond id="LANOSTEROL-bond9" atomRefs="LANOSTEROL-atom25 LANOSTEROL-atom9" order="1"/> <bond id="LANOSTEROL-bond10" atomRefs="LANOSTEROL-atom10 LANOSTEROL-atom11" order="1"/> <bond id="LANOSTEROL-bond11" atomRefs="LANOSTEROL-atom10 LANOSTEROL-atom21" order="2"/> <bond id="LANOSTEROL-bond12" atomRefs="LANOSTEROL-atom11 LANOSTEROL-atom14" order="1"/> <bond id="LANOSTEROL-bond13" atomRefs="LANOSTEROL-atom12 LANOSTEROL-atom15" order="1"/> <bond id="LANOSTEROL-bond14" atomRefs="LANOSTEROL-atom12 LANOSTEROL-atom23" order="1"/> <bond id="LANOSTEROL-bond15" atomRefs="LANOSTEROL-atom13 LANOSTEROL-atom19" order="1"/> <bond id="LANOSTEROL-bond16" atomRefs="LANOSTEROL-atom13 LANOSTEROL-atom22" order="1"/> <bond id="LANOSTEROL-bond17" atomRefs="LANOSTEROL-atom14 LANOSTEROL-atom24" order="1"/> <bond id="LANOSTEROL-bond18" atomRefs="LANOSTEROL-atom15 LANOSTEROL-atom27" order="1"/> <bond id="LANOSTEROL-bond19" atomRefs="LANOSTEROL-atom16 LANOSTEROL-atom18" order="1"/> <bond id="LANOSTEROL-bond20" atomRefs="LANOSTEROL-atom16 LANOSTEROL-atom25" order="1"/> <bond id="LANOSTEROL-bond21" atomRefs="LANOSTEROL-atom17 LANOSTEROL-atom20" order="1"/> <bond id="LANOSTEROL-bond22" atomRefs="LANOSTEROL-atom17 LANOSTEROL-atom26" order="1"/> <bond id="LANOSTEROL-bond23" atomRefs="LANOSTEROL-atom18 LANOSTEROL-atom29" order="1"/> <bond id="LANOSTEROL-bond24" atomRefs="LANOSTEROL-atom19 LANOSTEROL-atom31" order="1"/> <bond id="LANOSTEROL-bond25" atomRefs="LANOSTEROL-atom20 LANOSTEROL-atom30" order="1"/> <bond id="LANOSTEROL-bond26" atomRefs="LANOSTEROL-atom22 LANOSTEROL-atom23" order="2"/> <bond id="LANOSTEROL-bond27" atomRefs="LANOSTEROL-atom22 LANOSTEROL-atom29" order="1"/> <bond id="LANOSTEROL-bond28" atomRefs="LANOSTEROL-atom23 LANOSTEROL-atom30" order="1"/> <bond id="LANOSTEROL-bond29" atomRefs="LANOSTEROL-atom24 LANOSTEROL-atom26" order="1"/> <bond id="LANOSTEROL-bond30" atomRefs="LANOSTEROL-atom25 LANOSTEROL-atom28" order="1"/> <bond id="LANOSTEROL-bond31" atomRefs="LANOSTEROL-atom26 LANOSTEROL-atom31" order="1"/> <bond id="LANOSTEROL-bond32" atomRefs="LANOSTEROL-atom27 LANOSTEROL-atom28" order="1"/> <bond id="LANOSTEROL-bond33" atomRefs="LANOSTEROL-atom27 LANOSTEROL-atom29" order="1"/> <bond id="LANOSTEROL-bond34" atomRefs="LANOSTEROL-atom30 LANOSTEROL-atom31" order="1"/> <formula concise="H 50 O 1 C 30"/> 426.724 CC(=CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(C)C)CC2)C)CC3))(CC4)C)C))C)C
<atom id="Ribonucleosides-atom1" elementType="O" x2="0.0" y2="-1216.0"/> <atom id="Ribonucleosides-atom2" elementType="O" x2="3013.0" y2="0.0"/> <atom id="Ribonucleosides-atom3" elementType="O" x2="1218.0" y2="0.0"/> <atom id="Ribonucleosides-atom4" elementType="Bases" x2="3573.0" y2="-2310.0"/> <atom id="Ribonucleosides-atom5" elementType="C" x2="663.0" y2="-1708.0"/> <atom id="Ribonucleosides-atom6" elementType="O" x2="2116.0" y2="-1938.0"/> <atom id="Ribonucleosides-atom7" elementType="C" x2="2783.0" y2="-1452.0"/> <atom id="Ribonucleosides-atom8" elementType="C" x2="2528.0" y2="-668.0"/> <atom id="Ribonucleosides-atom9" elementType="C" x2="1703.0" y2="-668.0"/> <atom id="Ribonucleosides-atom10" elementType="C" x2="1448.0" y2="-1452.0"/> <bond id="Ribonucleosides-bond1" atomRefs="Ribonucleosides-atom9 Ribonucleosides-atom10" order="1"/> <bond id="Ribonucleosides-bond2" atomRefs="Ribonucleosides-atom8 Ribonucleosides-atom9" order="1"/> <bond id="Ribonucleosides-bond3" atomRefs="Ribonucleosides-atom7 Ribonucleosides-atom8" order="1"/> <bond id="Ribonucleosides-bond4" atomRefs="Ribonucleosides-atom6 Ribonucleosides-atom10" order="1"/> <bond id="Ribonucleosides-bond5" atomRefs="Ribonucleosides-atom6 Ribonucleosides-atom7" order="1"/> <bond id="Ribonucleosides-bond6" atomRefs="Ribonucleosides-atom10 Ribonucleosides-atom5" order="1"/> <bond id="Ribonucleosides-bond7" atomRefs="Ribonucleosides-atom7 Ribonucleosides-atom4" order="1"/> <bond id="Ribonucleosides-bond8" atomRefs="Ribonucleosides-atom9 Ribonucleosides-atom3" order="1"/> <bond id="Ribonucleosides-bond9" atomRefs="Ribonucleosides-atom8 Ribonucleosides-atom2" order="1"/> <bond id="Ribonucleosides-bond10" atomRefs="Ribonucleosides-atom1 Ribonucleosides-atom5" order="1"/> <formula concise=""/> C(O)C1(OC([a nucleobase])C(O)C(O)1)
<cml> <molecule id="L-2-AMINO-ACID" title="an L-2-amino-acid" formalCharge="0" dictRef="dictL-2-AMINO-ACID"> <atomArray> <atom id="L-2-AMINO-ACID-atom1" elementType="N" x2="-327.0" y2="-703.0" formalCharge="1"/> <atom id="L-2-AMINO-ACID-atom2" elementType="O" x2="2143.0" y2="-1237.0"/> <atom id="L-2-AMINO-ACID-atom3" elementType="O" x2="1429.0" y2="0.0" formalCharge="-1"/> <atom id="L-2-AMINO-ACID-atom4" elementType="R" x2="714.0" y2="-2062.0"/> <atom id="L-2-AMINO-ACID-atom5" elementType="C" x2="1429.0" y2="-825.0"/> <atom id="L-2-AMINO-ACID-atom6" elementType="C" x2="714.0" y2="-1237.0"/> </atomArray> <bondArray> <bond id="L-2-AMINO-ACID-bond1" atomRefs="L-2-AMINO-ACID-atom5 L-2-AMINO-ACID-atom6" order="1"/> <bond id="L-2-AMINO-ACID-bond2" atomRefs="L-2-AMINO-ACID-atom6 L-2-AMINO-ACID-atom4" order="1"/> <bond id="L-2-AMINO-ACID-bond3" atomRefs="L-2-AMINO-ACID-atom3 L-2-AMINO-ACID-atom5" order="1"/> <bond id="L-2-AMINO-ACID-bond4" atomRefs="L-2-AMINO-ACID-atom2 L-2-AMINO-ACID-atom5" order="2"/> <bond id="L-2-AMINO-ACID-bond5" atomRefs="L-2-AMINO-ACID-atom1 L-2-AMINO-ACID-atom6" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([O-])C([N+])[R]</string> </molecule> </cml>
<atom id="MI-HEXAKISPHOSPHATE-atom1" elementType="C" x2="6492.0" y2="3891.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom2" elementType="C" x2="6492.0" y2="3066.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom3" elementType="C" x2="5777.0" y2="2654.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom4" elementType="C" x2="5090.0" y2="3066.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom5" elementType="C" x2="5090.0" y2="3891.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom6" elementType="C" x2="5777.0" y2="4304.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom7" elementType="P" x2="6492.0" y2="1416.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom8" elementType="P" x2="7922.0" y2="3066.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom9" elementType="P" x2="7207.0" y2="5129.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom10" elementType="P" x2="5090.0" y2="5514.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom11" elementType="P" x2="3660.0" y2="3891.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom12" elementType="P" x2="4375.0" y2="1829.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom13" elementType="O" x2="7207.0" y2="2654.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom14" elementType="O" x2="5777.0" y2="5101.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom15" elementType="O" x2="5777.0" y2="1856.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom16" elementType="O" x2="4375.0" y2="4304.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom17" elementType="O" x2="7207.0" y2="4304.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom18" elementType="O" x2="4375.0" y2="2654.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom19" elementType="O" x2="4072.0" y2="3176.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom20" elementType="O" x2="7510.0" y2="3781.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom21" elementType="O" x2="4677.0" y2="4799.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom22" elementType="O" x2="5200.0" y2="1829.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom23" elementType="O" x2="6382.0" y2="5129.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom24" elementType="O" x2="6932.0" y2="2131.0"/> <atom id="MI-HEXAKISPHOSPHATE-atom25" elementType="O" x2="4375.0" y2="5926.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom26" elementType="O" x2="5502.0" y2="6229.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom27" elementType="O" x2="8637.0" y2="3479.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom28" elementType="O" x2="7207.0" y2="5926.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom29" elementType="O" x2="8032.0" y2="5129.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom30" elementType="O" x2="2972.0" y2="3479.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom31" elementType="O" x2="3247.0" y2="4606.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom32" elementType="O" x2="8335.0" y2="2351.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom33" elementType="O" x2="6080.0" y2="729.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom34" elementType="O" x2="7207.0" y2="1031.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom35" elementType="O" x2="4375.0" y2="1031.0" formalCharge="-1"/> <atom id="MI-HEXAKISPHOSPHATE-atom36" elementType="O" x2="3550.0" y2="1829.0" formalCharge="-1"/> <bond id="MI-HEXAKISPHOSPHATE-bond1" atomRefs="MI-HEXAKISPHOSPHATE-atom2 MI-HEXAKISPHOSPHATE-atom1" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond2" atomRefs="MI-HEXAKISPHOSPHATE-atom6 MI-HEXAKISPHOSPHATE-atom1" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond3" atomRefs="MI-HEXAKISPHOSPHATE-atom1 MI-HEXAKISPHOSPHATE-atom17" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond4" atomRefs="MI-HEXAKISPHOSPHATE-atom3 MI-HEXAKISPHOSPHATE-atom2" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond5" atomRefs="MI-HEXAKISPHOSPHATE-atom2 MI-HEXAKISPHOSPHATE-atom13" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond6" atomRefs="MI-HEXAKISPHOSPHATE-atom3 MI-HEXAKISPHOSPHATE-atom15" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond7" atomRefs="MI-HEXAKISPHOSPHATE-atom4 MI-HEXAKISPHOSPHATE-atom3" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond8" atomRefs="MI-HEXAKISPHOSPHATE-atom5 MI-HEXAKISPHOSPHATE-atom4" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond9" atomRefs="MI-HEXAKISPHOSPHATE-atom4 MI-HEXAKISPHOSPHATE-atom18" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond10" atomRefs="MI-HEXAKISPHOSPHATE-atom6 MI-HEXAKISPHOSPHATE-atom5" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond11" atomRefs="MI-HEXAKISPHOSPHATE-atom5 MI-HEXAKISPHOSPHATE-atom16" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond12" atomRefs="MI-HEXAKISPHOSPHATE-atom6 MI-HEXAKISPHOSPHATE-atom14" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond13" atomRefs="MI-HEXAKISPHOSPHATE-atom15 MI-HEXAKISPHOSPHATE-atom7" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond14" atomRefs="MI-HEXAKISPHOSPHATE-atom24 MI-HEXAKISPHOSPHATE-atom7" order="2"/> <bond id="MI-HEXAKISPHOSPHATE-bond15" atomRefs="MI-HEXAKISPHOSPHATE-atom33 MI-HEXAKISPHOSPHATE-atom7" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond16" atomRefs="MI-HEXAKISPHOSPHATE-atom34 MI-HEXAKISPHOSPHATE-atom7" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond17" atomRefs="MI-HEXAKISPHOSPHATE-atom13 MI-HEXAKISPHOSPHATE-atom8" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond18" atomRefs="MI-HEXAKISPHOSPHATE-atom20 MI-HEXAKISPHOSPHATE-atom8" order="2"/> <bond id="MI-HEXAKISPHOSPHATE-bond19" atomRefs="MI-HEXAKISPHOSPHATE-atom27 MI-HEXAKISPHOSPHATE-atom8" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond20" atomRefs="MI-HEXAKISPHOSPHATE-atom32 MI-HEXAKISPHOSPHATE-atom8" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond21" atomRefs="MI-HEXAKISPHOSPHATE-atom17 MI-HEXAKISPHOSPHATE-atom9" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond22" atomRefs="MI-HEXAKISPHOSPHATE-atom23 MI-HEXAKISPHOSPHATE-atom9" order="2"/> <bond id="MI-HEXAKISPHOSPHATE-bond23" atomRefs="MI-HEXAKISPHOSPHATE-atom28 MI-HEXAKISPHOSPHATE-atom9" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond24" atomRefs="MI-HEXAKISPHOSPHATE-atom29 MI-HEXAKISPHOSPHATE-atom9" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond25" atomRefs="MI-HEXAKISPHOSPHATE-atom14 MI-HEXAKISPHOSPHATE-atom10" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond26" atomRefs="MI-HEXAKISPHOSPHATE-atom21 MI-HEXAKISPHOSPHATE-atom10" order="2"/> <bond id="MI-HEXAKISPHOSPHATE-bond27" atomRefs="MI-HEXAKISPHOSPHATE-atom25 MI-HEXAKISPHOSPHATE-atom10" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond28" atomRefs="MI-HEXAKISPHOSPHATE-atom26 MI-HEXAKISPHOSPHATE-atom10" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond29" atomRefs="MI-HEXAKISPHOSPHATE-atom16 MI-HEXAKISPHOSPHATE-atom11" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond30" atomRefs="MI-HEXAKISPHOSPHATE-atom19 MI-HEXAKISPHOSPHATE-atom11" order="2"/> <bond id="MI-HEXAKISPHOSPHATE-bond31" atomRefs="MI-HEXAKISPHOSPHATE-atom30 MI-HEXAKISPHOSPHATE-atom11" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond32" atomRefs="MI-HEXAKISPHOSPHATE-atom31 MI-HEXAKISPHOSPHATE-atom11" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond33" atomRefs="MI-HEXAKISPHOSPHATE-atom18 MI-HEXAKISPHOSPHATE-atom12" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond34" atomRefs="MI-HEXAKISPHOSPHATE-atom22 MI-HEXAKISPHOSPHATE-atom12" order="2"/> <bond id="MI-HEXAKISPHOSPHATE-bond35" atomRefs="MI-HEXAKISPHOSPHATE-atom35 MI-HEXAKISPHOSPHATE-atom12" order="1"/> <bond id="MI-HEXAKISPHOSPHATE-bond36" atomRefs="MI-HEXAKISPHOSPHATE-atom36 MI-HEXAKISPHOSPHATE-atom12" order="1"/> <formula concise="H 6 O 24 P 6 C 6"/> 647.942 C1(OP([O-])([O-])=O)(C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)1)
<cml> <molecule id="CDPDIACYLGLYCEROL" title="a CDP-diacylglycerol" formalCharge="-2" dictRef="dictCDPDIACYLGLYCEROL"> <atomArray> <atom id="CDPDIACYLGLYCEROL-atom1" elementType="N" x2="102917.0" y2="-52968.0"/> <atom id="CDPDIACYLGLYCEROL-atom2" elementType="O" x2="88646.0" y2="-28068.0"/> <atom id="CDPDIACYLGLYCEROL-atom3" elementType="O" x2="43454.0" y2="-25055.0"/> <atom id="CDPDIACYLGLYCEROL-atom4" elementType="O" x2="59943.0" y2="-25055.0"/> <atom id="CDPDIACYLGLYCEROL-atom5" elementType="O" x2="81985.0" y2="0.0"/> <atom id="CDPDIACYLGLYCEROL-atom6" elementType="O" x2="100064.0" y2="0.0"/> <atom id="CDPDIACYLGLYCEROL-atom7" elementType="O" x2="43454.0" y2="-8719.0" formalCharge="-1"/> <atom id="CDPDIACYLGLYCEROL-atom8" elementType="O" x2="59943.0" y2="-8565.0" formalCharge="-1"/> <atom id="CDPDIACYLGLYCEROL-atom9" elementType="C" x2="110212.0" y2="-40441.0"/> <atom id="CDPDIACYLGLYCEROL-atom10" elementType="C" x2="110212.0" y2="-32035.0"/> <atom id="CDPDIACYLGLYCEROL-atom11" elementType="C" x2="76278.0" y2="-16810.0"/> <atom id="CDPDIACYLGLYCEROL-atom12" elementType="N" x2="95627.0" y2="-40441.0"/> <atom id="CDPDIACYLGLYCEROL-atom13" elementType="O" x2="68188.0" y2="-16810.0"/> <atom id="CDPDIACYLGLYCEROL-atom14" elementType="O" x2="90870.0" y2="-19348.0"/> <atom id="CDPDIACYLGLYCEROL-atom15" elementType="O" x2="51699.0" y2="-16810.0"/> <atom id="CDPDIACYLGLYCEROL-atom16" elementType="C" x2="102917.0" y2="-44718.0"/> <atom id="CDPDIACYLGLYCEROL-atom17" elementType="C" x2="95627.0" y2="-32350.0"/> <atom id="CDPDIACYLGLYCEROL-atom18" elementType="C" x2="86742.0" y2="-6501.0"/> <atom id="CDPDIACYLGLYCEROL-atom19" elementType="C" x2="95147.0" y2="-6501.0"/> <atom id="CDPDIACYLGLYCEROL-atom20" elementType="C" x2="84363.0" y2="-14591.0"/> <atom id="CDPDIACYLGLYCEROL-atom21" elementType="C" x2="97525.0" y2="-14271.0"/> <atom id="CDPDIACYLGLYCEROL-atom22" elementType="N" x2="102917.0" y2="-28068.0"/> <atom id="CDPDIACYLGLYCEROL-atom23" elementType="P" x2="43454.0" y2="-16810.0"/> <atom id="CDPDIACYLGLYCEROL-atom24" elementType="P" x2="59943.0" y2="-16810.0"/> <atom id="CDPDIACYLGLYCEROL-atom25" elementType="O" x2="35363.0" y2="-16810.0"/> <atom id="CDPDIACYLGLYCEROL-atom26" elementType="C" x2="31238.0" y2="-9665.0"/> <atom id="CDPDIACYLGLYCEROL-atom27" elementType="C" x2="22988.0" y2="-9665.0"/> <atom id="CDPDIACYLGLYCEROL-atom28" elementType="O" x2="-1450.0" y2="5152.0"/> <atom id="CDPDIACYLGLYCEROL-atom29" elementType="O" x2="6185.0" y2="-23598.0"/> <atom id="CDPDIACYLGLYCEROL-atom30" elementType="R2" x2="6491.0" y2="-9312.0"/> <atom id="CDPDIACYLGLYCEROL-atom31" elementType="C" x2="19017.0" y2="-2434.0"/> <atom id="CDPDIACYLGLYCEROL-atom32" elementType="O" x2="10769.0" y2="-2256.0"/> <atom id="CDPDIACYLGLYCEROL-atom33" elementType="O" x2="18710.0" y2="-16720.0"/> <atom id="CDPDIACYLGLYCEROL-atom34" elementType="C" x2="6798.0" y2="4975.0"/> <atom id="CDPDIACYLGLYCEROL-atom35" elementType="C" x2="10462.0" y2="-16543.0"/> <atom id="CDPDIACYLGLYCEROL-atom36" elementType="R1" x2="11075.0" y2="12030.0"/> </atomArray> <bondArray> <bond id="CDPDIACYLGLYCEROL-bond1" atomRefs="CDPDIACYLGLYCEROL-atom36 CDPDIACYLGLYCEROL-atom34" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond2" atomRefs="CDPDIACYLGLYCEROL-atom33 CDPDIACYLGLYCEROL-atom35" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond3" atomRefs="CDPDIACYLGLYCEROL-atom32 CDPDIACYLGLYCEROL-atom34" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond4" atomRefs="CDPDIACYLGLYCEROL-atom31 CDPDIACYLGLYCEROL-atom32" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond5" atomRefs="CDPDIACYLGLYCEROL-atom30 CDPDIACYLGLYCEROL-atom35" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond6" atomRefs="CDPDIACYLGLYCEROL-atom29 CDPDIACYLGLYCEROL-atom35" order="2"/> <bond id="CDPDIACYLGLYCEROL-bond7" atomRefs="CDPDIACYLGLYCEROL-atom28 CDPDIACYLGLYCEROL-atom34" order="2"/> <bond id="CDPDIACYLGLYCEROL-bond8" atomRefs="CDPDIACYLGLYCEROL-atom31 CDPDIACYLGLYCEROL-atom27" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond9" atomRefs="CDPDIACYLGLYCEROL-atom27 CDPDIACYLGLYCEROL-atom33" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond10" atomRefs="CDPDIACYLGLYCEROL-atom26 CDPDIACYLGLYCEROL-atom27" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond11" atomRefs="CDPDIACYLGLYCEROL-atom25 CDPDIACYLGLYCEROL-atom26" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond12" atomRefs="CDPDIACYLGLYCEROL-atom1 CDPDIACYLGLYCEROL-atom16" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond13" atomRefs="CDPDIACYLGLYCEROL-atom2 CDPDIACYLGLYCEROL-atom17" order="2"/> <bond id="CDPDIACYLGLYCEROL-bond14" atomRefs="CDPDIACYLGLYCEROL-atom3 CDPDIACYLGLYCEROL-atom23" order="2"/> <bond id="CDPDIACYLGLYCEROL-bond15" atomRefs="CDPDIACYLGLYCEROL-atom4 CDPDIACYLGLYCEROL-atom24" order="2"/> <bond id="CDPDIACYLGLYCEROL-bond16" atomRefs="CDPDIACYLGLYCEROL-atom18 CDPDIACYLGLYCEROL-atom5" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond17" atomRefs="CDPDIACYLGLYCEROL-atom19 CDPDIACYLGLYCEROL-atom6" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond18" atomRefs="CDPDIACYLGLYCEROL-atom7 CDPDIACYLGLYCEROL-atom23" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond19" atomRefs="CDPDIACYLGLYCEROL-atom8 CDPDIACYLGLYCEROL-atom24" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond20" atomRefs="CDPDIACYLGLYCEROL-atom10 CDPDIACYLGLYCEROL-atom9" order="2"/> <bond id="CDPDIACYLGLYCEROL-bond21" atomRefs="CDPDIACYLGLYCEROL-atom9 CDPDIACYLGLYCEROL-atom16" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond22" atomRefs="CDPDIACYLGLYCEROL-atom22 CDPDIACYLGLYCEROL-atom10" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond23" atomRefs="CDPDIACYLGLYCEROL-atom11 CDPDIACYLGLYCEROL-atom13" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond24" atomRefs="CDPDIACYLGLYCEROL-atom20 CDPDIACYLGLYCEROL-atom11" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond25" atomRefs="CDPDIACYLGLYCEROL-atom16 CDPDIACYLGLYCEROL-atom12" order="2"/> <bond id="CDPDIACYLGLYCEROL-bond26" atomRefs="CDPDIACYLGLYCEROL-atom12 CDPDIACYLGLYCEROL-atom17" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond27" atomRefs="CDPDIACYLGLYCEROL-atom25 CDPDIACYLGLYCEROL-atom23" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond28" atomRefs="CDPDIACYLGLYCEROL-atom13 CDPDIACYLGLYCEROL-atom24" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond29" atomRefs="CDPDIACYLGLYCEROL-atom14 CDPDIACYLGLYCEROL-atom20" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond30" atomRefs="CDPDIACYLGLYCEROL-atom14 CDPDIACYLGLYCEROL-atom21" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond31" atomRefs="CDPDIACYLGLYCEROL-atom15 CDPDIACYLGLYCEROL-atom23" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond32" atomRefs="CDPDIACYLGLYCEROL-atom15 CDPDIACYLGLYCEROL-atom24" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond33" atomRefs="CDPDIACYLGLYCEROL-atom17 CDPDIACYLGLYCEROL-atom22" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond34" atomRefs="CDPDIACYLGLYCEROL-atom18 CDPDIACYLGLYCEROL-atom19" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond35" atomRefs="CDPDIACYLGLYCEROL-atom18 CDPDIACYLGLYCEROL-atom20" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond36" atomRefs="CDPDIACYLGLYCEROL-atom19 CDPDIACYLGLYCEROL-atom21" order="1"/> <bond id="CDPDIACYLGLYCEROL-bond37" atomRefs="CDPDIACYLGLYCEROL-atom21 CDPDIACYLGLYCEROL-atom22" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))OP(OP(OCC(OC(=O)[R2])COC(=O)[R1])([O-])=O)([O-])=O</string> </molecule> </cml>
<cml> <molecule id="PROCOLLAGEN-3-HYDROXY-L-PROLINE" title="procollagen-3-hydroxy-L-proline" formalCharge="0" dictRef="dictPROCOLLAGEN-3-HYDROXY-L-PROLINE"> <atomArray> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom1" elementType="H" x2="2932.0" y2="-1725.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom2" elementType="O" x2="4870.0" y2="-1883.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom3" elementType="O" x2="2906.0" y2="0.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom4" elementType="R" x2="4090.0" y2="-4254.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom5" elementType="R" x2="1186.0" y2="-4661.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom6" elementType="C" x2="475.0" y2="-987.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom7" elementType="C" x2="0.0" y2="-2407.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom8" elementType="C" x2="3761.0" y2="-2834.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom9" elementType="C" x2="1914.0" y2="-987.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom10" elementType="N" x2="1195.0" y2="-3261.0"/> <atom id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom11" elementType="C" x2="2371.0" y2="-2401.0"/> </atomArray> <bondArray> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond1" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom10 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom11" order="1"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond2" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom9 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom11" order="1"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond3" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom8 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom11" order="1"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond4" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom7 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom10" order="1"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond5" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom6 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom9" order="1"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond6" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom6 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom7" order="1"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond7" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom5 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom10" order="1"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond8" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom4 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom8" order="1"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond9" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom3 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom9" order="1"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond10" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom2 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom8" order="2"/> <bond id="PROCOLLAGEN-3-HYDROXY-L-PROLINE-bond11" atomRefs="PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom1 PROCOLLAGEN-3-HYDROXY-L-PROLINE-atom11" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(CC(O)[CH](C(=O)[R])N([R])1)</string> </molecule> </cml>
<cml> <molecule id="Dietary-retinyl-esters" title="a dietary all-trans-retinyl ester" formalCharge="0"> <atomArray> <atom id="Dietary-retinyl-esters-atom1" elementType="C" x2="-126490.0" y2="87080.0"/> <atom id="Dietary-retinyl-esters-atom2" elementType="C" x2="-126490.0" y2="170510.0"/> <atom id="Dietary-retinyl-esters-atom3" elementType="C" x2="-55040.0" y2="212670.0"/> <atom id="Dietary-retinyl-esters-atom4" elementType="C" x2="17310.0" y2="170510.0"/> <atom id="Dietary-retinyl-esters-atom5" elementType="C" x2="17310.0" y2="87080.0"/> <atom id="Dietary-retinyl-esters-atom6" elementType="C" x2="-55040.0" y2="45840.0"/> <atom id="Dietary-retinyl-esters-atom7" elementType="C" x2="88840.0" y2="211610.0"/> <atom id="Dietary-retinyl-esters-atom8" elementType="C" x2="-730.0" y2="-20610.0"/> <atom id="Dietary-retinyl-esters-atom9" elementType="C" x2="-96590.0" y2="-25430.0"/> <atom id="Dietary-retinyl-esters-atom10" elementType="C" x2="88650.0" y2="45640.0"/> <atom id="Dietary-retinyl-esters-atom11" elementType="C" x2="160210.0" y2="86700.0"/> <atom id="Dietary-retinyl-esters-atom12" elementType="C" x2="231540.0" y2="45250.0"/> <atom id="Dietary-retinyl-esters-atom13" elementType="C" x2="303100.0" y2="86300.0"/> <atom id="Dietary-retinyl-esters-atom14" elementType="C" x2="374430.0" y2="44860.0"/> <atom id="Dietary-retinyl-esters-atom15" elementType="C" x2="445980.0" y2="85910.0"/> <atom id="Dietary-retinyl-esters-atom16" elementType="C" x2="517320.0" y2="44460.0"/> <atom id="Dietary-retinyl-esters-atom17" elementType="C" x2="231310.0" y2="-37240.0"/> <atom id="Dietary-retinyl-esters-atom18" elementType="C" x2="517100.0" y2="-38040.0"/> <atom id="Dietary-retinyl-esters-atom19" elementType="C" x2="588870.0" y2="85510.0"/> <atom id="Dietary-retinyl-esters-atom20" elementType="C" x2="660200.0" y2="44060.0"/> <atom id="Dietary-retinyl-esters-atom21" elementType="O" x2="731770.0" y2="85130.0"/> <atom id="Dietary-retinyl-esters-atom22" elementType="C" x2="803100.0" y2="43680.0"/> <atom id="Dietary-retinyl-esters-atom23" elementType="O" x2="802880.0" y2="-38820.0"/> <atom id="Dietary-retinyl-esters-atom24" elementType="R" x2="874660.0" y2="84740.0"/> </atomArray> <bondArray> <bond id="Dietary-retinyl-esters-bond1" atomRefs="Dietary-retinyl-esters-atom4 Dietary-retinyl-esters-atom7" order="1"/> <bond id="Dietary-retinyl-esters-bond2" atomRefs="Dietary-retinyl-esters-atom5 Dietary-retinyl-esters-atom6" order="1"/> <bond id="Dietary-retinyl-esters-bond3" atomRefs="Dietary-retinyl-esters-atom22 Dietary-retinyl-esters-atom24" order="1"/> <bond id="Dietary-retinyl-esters-bond4" atomRefs="Dietary-retinyl-esters-atom4 Dietary-retinyl-esters-atom5" order="1"/> <bond id="Dietary-retinyl-esters-bond5" atomRefs="Dietary-retinyl-esters-atom22 Dietary-retinyl-esters-atom23" order="2"/> <bond id="Dietary-retinyl-esters-bond6" atomRefs="Dietary-retinyl-esters-atom3 Dietary-retinyl-esters-atom4" order="1"/> <bond id="Dietary-retinyl-esters-bond7" atomRefs="Dietary-retinyl-esters-atom21 Dietary-retinyl-esters-atom22" order="1"/> <bond id="Dietary-retinyl-esters-bond8" atomRefs="Dietary-retinyl-esters-atom2 Dietary-retinyl-esters-atom3" order="1"/> <bond id="Dietary-retinyl-esters-bond9" atomRefs="Dietary-retinyl-esters-atom20 Dietary-retinyl-esters-atom21" order="1"/> <bond id="Dietary-retinyl-esters-bond10" atomRefs="Dietary-retinyl-esters-atom1 Dietary-retinyl-esters-atom2" order="1"/> <bond id="Dietary-retinyl-esters-bond11" atomRefs="Dietary-retinyl-esters-atom19 Dietary-retinyl-esters-atom20" order="1"/> <bond id="Dietary-retinyl-esters-bond12" atomRefs="Dietary-retinyl-esters-atom1 Dietary-retinyl-esters-atom6" order="1"/> <bond id="Dietary-retinyl-esters-bond13" atomRefs="Dietary-retinyl-esters-atom16 Dietary-retinyl-esters-atom19" order="2"/> <bond id="Dietary-retinyl-esters-bond14" atomRefs="Dietary-retinyl-esters-atom16 Dietary-retinyl-esters-atom18" order="1"/> <bond id="Dietary-retinyl-esters-bond15" atomRefs="Dietary-retinyl-esters-atom12 Dietary-retinyl-esters-atom17" order="1"/> <bond id="Dietary-retinyl-esters-bond16" atomRefs="Dietary-retinyl-esters-atom15 Dietary-retinyl-esters-atom16" order="1"/> <bond id="Dietary-retinyl-esters-bond17" atomRefs="Dietary-retinyl-esters-atom14 Dietary-retinyl-esters-atom15" order="2"/> <bond id="Dietary-retinyl-esters-bond18" atomRefs="Dietary-retinyl-esters-atom13 Dietary-retinyl-esters-atom14" order="1"/> <bond id="Dietary-retinyl-esters-bond19" atomRefs="Dietary-retinyl-esters-atom12 Dietary-retinyl-esters-atom13" order="2"/> <bond id="Dietary-retinyl-esters-bond20" atomRefs="Dietary-retinyl-esters-atom11 Dietary-retinyl-esters-atom12" order="1"/> <bond id="Dietary-retinyl-esters-bond21" atomRefs="Dietary-retinyl-esters-atom10 Dietary-retinyl-esters-atom11" order="2"/> <bond id="Dietary-retinyl-esters-bond22" atomRefs="Dietary-retinyl-esters-atom5 Dietary-retinyl-esters-atom10" order="1"/> <bond id="Dietary-retinyl-esters-bond23" atomRefs="Dietary-retinyl-esters-atom6 Dietary-retinyl-esters-atom9" order="1"/> <bond id="Dietary-retinyl-esters-bond24" atomRefs="Dietary-retinyl-esters-atom6 Dietary-retinyl-esters-atom8" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC1(CCCC(C)(C)C(C=CC(=CC=CC(C)=CCOC(=O)[R])C)1)</string> </molecule> </cml>
3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" formalCharge="0" dictRef="dictALPHA-N-ACETYLNEURAMINYL-ETCETERA"> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom1" elementType="C" x2="10955.0" y2="-559.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom2" elementType="C" x2="10703.0" y2="-10871.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom3" elementType="O" x2="8523.0" y2="0.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom4" elementType="O" x2="9417.0" y2="-13078.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom5" elementType="O" x2="4611.0" y2="-2152.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom6" elementType="O" x2="12939.0" y2="-4304.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom7" elementType="O" x2="0.0" y2="-7825.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom8" elementType="O" x2="2236.0" y2="-12939.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom9" elementType="O" x2="3353.0" y2="-4192.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom10" elementType="O" x2="10536.0" y2="-2823.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom11" elementType="O" x2="7014.0" y2="-754.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom12" elementType="O" x2="9446.0" y2="-6484.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom13" elementType="O" x2="1901.0" y2="-5505.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom14" elementType="O" x2="3438.0" y2="-10871.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom15" elementType="O" x2="6595.0" y2="-6763.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom16" elementType="R" x2="8244.0" y2="-15063.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom17" elementType="C" x2="11710.0" y2="-4975.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom18" elementType="C" x2="1258.0" y2="-8440.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom19" elementType="C" x2="3438.0" y2="-13666.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom20" elementType="C" x2="5841.0" y2="-2767.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom21" elementType="N" x2="9446.0" y2="-2292.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom22" elementType="N" x2="8272.0" y2="-10871.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom23" elementType="O" x2="8272.0" y2="-13666.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom24" elementType="O" x2="3521.0" y2="-8831.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom25" elementType="O" x2="5869.0" y2="-13666.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom26" elementType="O" x2="5869.0" y2="-9474.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom27" elementType="O" x2="4611.0" y2="-4806.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom28" elementType="O" x2="7014.0" y2="-4947.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom29" elementType="C" x2="9446.0" y2="-894.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom30" elementType="C" x2="9417.0" y2="-11682.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom31" elementType="C" x2="4611.0" y2="-3549.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom32" elementType="C" x2="10536.0" y2="-4220.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom33" elementType="C" x2="7014.0" y2="-2152.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom34" elementType="C" x2="9446.0" y2="-5086.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom35" elementType="C" x2="2906.0" y2="-6512.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom36" elementType="C" x2="4639.0" y2="-11569.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom37" elementType="C" x2="5226.0" y2="-7126.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom38" elementType="C" x2="2543.0" y2="-7852.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom39" elementType="C" x2="4639.0" y2="-12967.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom40" elementType="C" x2="4862.0" y2="-8495.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom41" elementType="C" x2="7070.0" y2="-12967.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom42" elementType="C" x2="8272.0" y2="-2906.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom43" elementType="C" x2="7070.0" y2="-11569.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom44" elementType="C" x2="4248.0" y2="-6148.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom45" elementType="C" x2="5869.0" y2="-10871.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom46" elementType="C" x2="8272.0" y2="-4304.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom47" elementType="C" x2="5841.0" y2="-4164.0"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond1" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom43 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom45" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond2" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom42 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom46" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond3" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom41 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom43" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond4" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom37 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom44" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond5" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom37 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom40" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond6" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom36 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom45" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond7" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom36 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom39" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond8" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom35 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom44" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond9" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom35 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom38" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond10" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom34 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom46" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond11" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom33 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom42" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond12" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom32 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom34" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond13" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom47 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom31" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond14" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom28 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom47" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond15" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom28 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom46" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond16" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom47 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom27" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond17" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom44 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom27" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond18" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom45 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom26" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond19" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom40 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom26" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond20" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom25 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom41" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond21" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom25 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom39" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond22" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom24 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom40" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond23" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom24 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom38" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond24" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom41 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom23" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond25" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom43 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom22" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond26" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom22 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom30" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond27" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom42 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom21" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond28" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom21 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom29" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond29" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom20 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom47" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond30" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom20 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom33" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond31" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom39 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom19" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond32" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom38 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom18" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond33" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom17 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom32" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond34" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom16 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom23" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond35" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom37 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom15" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond36" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom36 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom14" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond37" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom35 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom13" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond38" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom12 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom34" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond39" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom33 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom11" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond40" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom10 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom32" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond41" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom9 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom31" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond42" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom8 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom19" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond43" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom7 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom18" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond44" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom6 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom17" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond45" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom5 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom31" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond46" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom4 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom30" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond47" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom3 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom29" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond48" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom2 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom30" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-bond49" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom1 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-atom29" order="1"/> <formula concise=""/> CC(=O)NC3(C(O)CC(OC2(C(O)C(CO)OC(OC1(C(O)C(CO)OC(O[R])C(NC(C)=O)1))C(O)2))(OC(C(O)C(O)CO)3)C(=O)O)
<atom id="VAL-atom1" elementType="C" x2="-714.0" y2="-1587.0"/> <atom id="VAL-atom2" elementType="C" x2="772.0" y2="-799.0"/> <atom id="VAL-atom3" elementType="C" x2="-721.0" y2="-817.0"/> <atom id="VAL-atom4" elementType="N" x2="0.0" y2="371.0" formalCharge="1"/> <atom id="VAL-atom5" elementType="C" x2="0.0" y2="-510.0"/> <atom id="VAL-atom6" elementType="C" x2="-1493.0" y2="-417.0"/> <atom id="VAL-atom7" elementType="O" x2="769.0" y2="-1639.0"/> <atom id="VAL-atom8" elementType="O" x2="1558.0" y2="-453.0" formalCharge="-1"/> <bond id="VAL-bond1" atomRefs="VAL-atom1 VAL-atom3" order="1"/> <bond id="VAL-bond2" atomRefs="VAL-atom2 VAL-atom5" order="1"/> <bond id="VAL-bond3" atomRefs="VAL-atom3 VAL-atom5" order="1"/> <bond id="VAL-bond4" atomRefs="VAL-atom5 VAL-atom4" order="1"/> <bond id="VAL-bond5" atomRefs="VAL-atom6 VAL-atom3" order="1"/> <bond id="VAL-bond6" atomRefs="VAL-atom7 VAL-atom2" order="2"/> <bond id="VAL-bond7" atomRefs="VAL-atom8 VAL-atom2" order="1"/> <formula concise="H 11 O 2 N 1 C 5"/> 117.147 CC(C)C([N+])C([O-])=O
<cml> <molecule id="2-2-HYDROXYACYLSPHINGOSINE" title="a 2-(2-hydroxyacyl)sphingosine" formalCharge="0" dictRef="dict2-2-HYDROXYACYLSPHINGOSINE"> <atomArray> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom1" elementType="C" x2="0.0" y2="-4.2e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom2" elementType="O" x2="1.69742e+8" y2="-2.8e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom3" elementType="O" x2="2.1823901e+8" y2="-4.2002e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom4" elementType="O" x2="1.9399299e+8" y2="-2000.0"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom5" elementType="O" x2="1.81866e+8" y2="-6.3002e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom6" elementType="R" x2="1.69744e+8" y2="0.0"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom7" elementType="C" x2="1.57616e+8" y2="-4.9002e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom8" elementType="C" x2="1.69742e+8" y2="-4.2002e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom9" elementType="C" x2="1.2124e+7" y2="-4.9e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom10" elementType="C" x2="2.06114e+8" y2="-4.9002e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom11" elementType="C" x2="1.45492e+8" y2="-4.2002e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom12" elementType="C" x2="2.4248e+7" y2="-4.2e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom13" elementType="C" x2="1.33368e+8" y2="-4.9001e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom14" elementType="C" x2="3.6373e+7" y2="-4.9e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom15" elementType="C" x2="1.21243e+8" y2="-4.2001e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom16" elementType="C" x2="4.8497e+7" y2="-4.2e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom17" elementType="C" x2="1.09119e+8" y2="-4.9001e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom18" elementType="C" x2="6.0621e+7" y2="-4.9e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom19" elementType="C" x2="9.6995e+7" y2="-4.2001e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom20" elementType="C" x2="7.2746e+7" y2="-4.2001e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom21" elementType="C" x2="8.487e+7" y2="-4.9001e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom22" elementType="N" x2="1.9399101e+8" y2="-2.8002e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom23" elementType="C" x2="1.8186701e+8" y2="-2.1001e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom24" elementType="C" x2="1.81868e+8" y2="-7001000.0"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom25" elementType="C" x2="1.81866e+8" y2="-4.9002e+7"/> <atom id="2-2-HYDROXYACYLSPHINGOSINE-atom26" elementType="C" x2="1.9399e+8" y2="-4.2002e+7"/> </atomArray> <bondArray> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond1" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom25 2-2-HYDROXYACYLSPHINGOSINE-atom26" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond2" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom23 2-2-HYDROXYACYLSPHINGOSINE-atom24" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond3" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom22 2-2-HYDROXYACYLSPHINGOSINE-atom26" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond4" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom22 2-2-HYDROXYACYLSPHINGOSINE-atom23" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond5" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom20 2-2-HYDROXYACYLSPHINGOSINE-atom21" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond6" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom19 2-2-HYDROXYACYLSPHINGOSINE-atom21" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond7" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom18 2-2-HYDROXYACYLSPHINGOSINE-atom20" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond8" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom17 2-2-HYDROXYACYLSPHINGOSINE-atom19" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond9" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom16 2-2-HYDROXYACYLSPHINGOSINE-atom18" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond10" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom15 2-2-HYDROXYACYLSPHINGOSINE-atom17" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond11" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom14 2-2-HYDROXYACYLSPHINGOSINE-atom16" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond12" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom13 2-2-HYDROXYACYLSPHINGOSINE-atom15" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond13" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom12 2-2-HYDROXYACYLSPHINGOSINE-atom14" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond14" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom11 2-2-HYDROXYACYLSPHINGOSINE-atom13" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond15" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom10 2-2-HYDROXYACYLSPHINGOSINE-atom26" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond16" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom9 2-2-HYDROXYACYLSPHINGOSINE-atom12" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond17" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom8 2-2-HYDROXYACYLSPHINGOSINE-atom25" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond18" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom7 2-2-HYDROXYACYLSPHINGOSINE-atom11" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond19" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom7 2-2-HYDROXYACYLSPHINGOSINE-atom8" order="2"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond20" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom6 2-2-HYDROXYACYLSPHINGOSINE-atom24" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond21" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom5 2-2-HYDROXYACYLSPHINGOSINE-atom25" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond22" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom4 2-2-HYDROXYACYLSPHINGOSINE-atom24" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond23" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom3 2-2-HYDROXYACYLSPHINGOSINE-atom10" order="1"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond24" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom2 2-2-HYDROXYACYLSPHINGOSINE-atom23" order="2"/> <bond id="2-2-HYDROXYACYLSPHINGOSINE-bond25" atomRefs="2-2-HYDROXYACYLSPHINGOSINE-atom1 2-2-HYDROXYACYLSPHINGOSINE-atom9" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)[R]</string> </molecule> </cml>
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id="PALMITYL-COA-bond1" atomRefs="PALMITYL-COA-atom17 PALMITYL-COA-atom18" order="1"/> <bond id="PALMITYL-COA-bond2" atomRefs="PALMITYL-COA-atom16 PALMITYL-COA-atom17" order="1"/> <bond id="PALMITYL-COA-bond3" atomRefs="PALMITYL-COA-atom15 PALMITYL-COA-atom16" order="1"/> <bond id="PALMITYL-COA-bond4" atomRefs="PALMITYL-COA-atom14 PALMITYL-COA-atom15" order="1"/> <bond id="PALMITYL-COA-bond5" atomRefs="PALMITYL-COA-atom13 PALMITYL-COA-atom14" order="1"/> <bond id="PALMITYL-COA-bond6" atomRefs="PALMITYL-COA-atom12 PALMITYL-COA-atom13" order="1"/> <bond id="PALMITYL-COA-bond7" atomRefs="PALMITYL-COA-atom11 PALMITYL-COA-atom12" order="1"/> <bond id="PALMITYL-COA-bond8" atomRefs="PALMITYL-COA-atom10 PALMITYL-COA-atom11" order="1"/> <bond id="PALMITYL-COA-bond9" atomRefs="PALMITYL-COA-atom9 PALMITYL-COA-atom10" order="1"/> <bond id="PALMITYL-COA-bond10" atomRefs="PALMITYL-COA-atom8 PALMITYL-COA-atom9" order="1"/> <bond id="PALMITYL-COA-bond11" atomRefs="PALMITYL-COA-atom7 PALMITYL-COA-atom8" order="1"/> <bond id="PALMITYL-COA-bond12" atomRefs="PALMITYL-COA-atom6 PALMITYL-COA-atom7" order="1"/> <bond id="PALMITYL-COA-bond13" atomRefs="PALMITYL-COA-atom5 PALMITYL-COA-atom6" order="1"/> <bond id="PALMITYL-COA-bond14" atomRefs="PALMITYL-COA-atom3 PALMITYL-COA-atom5" order="1"/> <bond id="PALMITYL-COA-bond15" atomRefs="PALMITYL-COA-atom2 PALMITYL-COA-atom4" order="2"/> <bond id="PALMITYL-COA-bond16" atomRefs="PALMITYL-COA-atom2 PALMITYL-COA-atom3" order="1"/> <bond id="PALMITYL-COA-bond17" atomRefs="PALMITYL-COA-atom1 PALMITYL-COA-atom2" order="1"/> <bond id="PALMITYL-COA-bond18" atomRefs="PALMITYL-COA-atom64 PALMITYL-COA-atom1" order="1"/> <bond id="PALMITYL-COA-bond19" atomRefs="PALMITYL-COA-atom19 PALMITYL-COA-atom23" order="1"/> <bond id="PALMITYL-COA-bond20" atomRefs="PALMITYL-COA-atom19 PALMITYL-COA-atom52" order="1"/> <bond id="PALMITYL-COA-bond21" atomRefs="PALMITYL-COA-atom20 PALMITYL-COA-atom33" order="1"/> <bond id="PALMITYL-COA-bond22" atomRefs="PALMITYL-COA-atom52 PALMITYL-COA-atom21" order="1"/> <bond id="PALMITYL-COA-bond23" atomRefs="PALMITYL-COA-atom22 PALMITYL-COA-atom42" order="1"/> <bond id="PALMITYL-COA-bond24" atomRefs="PALMITYL-COA-atom23 PALMITYL-COA-atom39" order="1"/> <bond id="PALMITYL-COA-bond25" atomRefs="PALMITYL-COA-atom34 PALMITYL-COA-atom24" order="2"/> <bond id="PALMITYL-COA-bond26" atomRefs="PALMITYL-COA-atom25 PALMITYL-COA-atom41" order="1"/> <bond id="PALMITYL-COA-bond27" atomRefs="PALMITYL-COA-atom26 PALMITYL-COA-atom46" order="1"/> <bond id="PALMITYL-COA-bond28" atomRefs="PALMITYL-COA-atom27 PALMITYL-COA-atom53" order="1"/> <bond id="PALMITYL-COA-bond29" atomRefs="PALMITYL-COA-atom28 PALMITYL-COA-atom44" order="1"/> <bond id="PALMITYL-COA-bond30" atomRefs="PALMITYL-COA-atom29 PALMITYL-COA-atom33" order="1"/> <bond id="PALMITYL-COA-bond31" atomRefs="PALMITYL-COA-atom30 PALMITYL-COA-atom52" order="1"/> <bond id="PALMITYL-COA-bond32" atomRefs="PALMITYL-COA-atom31 PALMITYL-COA-atom38" order="1"/> <bond id="PALMITYL-COA-bond33" atomRefs="PALMITYL-COA-atom24 PALMITYL-COA-atom32" order="1"/> <bond id="PALMITYL-COA-bond34" atomRefs="PALMITYL-COA-atom32 PALMITYL-COA-atom23" order="1"/> <bond id="PALMITYL-COA-bond35" atomRefs="PALMITYL-COA-atom33 PALMITYL-COA-atom25" order="1"/> <bond id="PALMITYL-COA-bond36" atomRefs="PALMITYL-COA-atom47 PALMITYL-COA-atom34" order="1"/> <bond id="PALMITYL-COA-bond37" atomRefs="PALMITYL-COA-atom35 PALMITYL-COA-atom19" order="1"/> <bond id="PALMITYL-COA-bond38" atomRefs="PALMITYL-COA-atom36 PALMITYL-COA-atom44" order="2"/> <bond id="PALMITYL-COA-bond39" atomRefs="PALMITYL-COA-atom37 PALMITYL-COA-atom44" order="1"/> <bond id="PALMITYL-COA-bond40" atomRefs="PALMITYL-COA-atom38 PALMITYL-COA-atom45" order="1"/> <bond id="PALMITYL-COA-bond41" atomRefs="PALMITYL-COA-atom39 PALMITYL-COA-atom26" order="2"/> <bond id="PALMITYL-COA-bond42" atomRefs="PALMITYL-COA-atom40 PALMITYL-COA-atom44" order="1"/> <bond id="PALMITYL-COA-bond43" atomRefs="PALMITYL-COA-atom30 PALMITYL-COA-atom40" order="1"/> <bond id="PALMITYL-COA-bond44" atomRefs="PALMITYL-COA-atom43 PALMITYL-COA-atom41" order="1"/> <bond id="PALMITYL-COA-bond45" atomRefs="PALMITYL-COA-atom42 PALMITYL-COA-atom29" order="1"/> <bond id="PALMITYL-COA-bond46" atomRefs="PALMITYL-COA-atom43 PALMITYL-COA-atom35" order="1"/> <bond id="PALMITYL-COA-bond47" atomRefs="PALMITYL-COA-atom43 PALMITYL-COA-atom30" order="1"/> <bond id="PALMITYL-COA-bond48" atomRefs="PALMITYL-COA-atom45 PALMITYL-COA-atom42" order="1"/> <bond id="PALMITYL-COA-bond49" atomRefs="PALMITYL-COA-atom46 PALMITYL-COA-atom32" order="2"/> <bond id="PALMITYL-COA-bond50" atomRefs="PALMITYL-COA-atom51 PALMITYL-COA-atom47" order="2"/> <bond id="PALMITYL-COA-bond51" atomRefs="PALMITYL-COA-atom48 PALMITYL-COA-atom42" order="2"/> <bond id="PALMITYL-COA-bond52" atomRefs="PALMITYL-COA-atom49 PALMITYL-COA-atom33" order="2"/> <bond id="PALMITYL-COA-bond53" atomRefs="PALMITYL-COA-atom50 PALMITYL-COA-atom51" order="1"/> <bond id="PALMITYL-COA-bond54" atomRefs="PALMITYL-COA-atom46 PALMITYL-COA-atom51" order="1"/> <bond id="PALMITYL-COA-bond55" atomRefs="PALMITYL-COA-atom53 PALMITYL-COA-atom54" order="1"/> <bond id="PALMITYL-COA-bond56" atomRefs="PALMITYL-COA-atom54 PALMITYL-COA-atom31" order="1"/> <bond id="PALMITYL-COA-bond57" atomRefs="PALMITYL-COA-atom55 PALMITYL-COA-atom53" order="2"/> <bond id="PALMITYL-COA-bond58" atomRefs="PALMITYL-COA-atom54 PALMITYL-COA-atom56" order="1"/> <bond id="PALMITYL-COA-bond59" atomRefs="PALMITYL-COA-atom31 PALMITYL-COA-atom57" order="1"/> <bond id="PALMITYL-COA-bond60" atomRefs="PALMITYL-COA-atom31 PALMITYL-COA-atom58" order="1"/> <bond id="PALMITYL-COA-bond61" atomRefs="PALMITYL-COA-atom27 PALMITYL-COA-atom59" order="1"/> <bond id="PALMITYL-COA-bond62" atomRefs="PALMITYL-COA-atom59 PALMITYL-COA-atom60" order="1"/> <bond id="PALMITYL-COA-bond63" atomRefs="PALMITYL-COA-atom60 PALMITYL-COA-atom61" order="1"/> <bond id="PALMITYL-COA-bond64" atomRefs="PALMITYL-COA-atom61 PALMITYL-COA-atom62" order="1"/> <bond id="PALMITYL-COA-bond65" atomRefs="PALMITYL-COA-atom62 PALMITYL-COA-atom63" order="1"/> <bond id="PALMITYL-COA-bond66" atomRefs="PALMITYL-COA-atom63 PALMITYL-COA-atom64" order="1"/> <bond id="PALMITYL-COA-bond67" atomRefs="PALMITYL-COA-atom61 PALMITYL-COA-atom65" order="2"/> <formula concise="H 62 P 3 N 7 O 17 C 37 S 1"/> 1001.915 CCCCCCCCCCCCCCCC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O
<cml> <molecule id="S-Substituted-Glutathione" title="a glutathione-toxin conjugate" formalCharge="0" dictRef="dictS-Substituted-Glutathione"> <atomArray> <atom id="S-Substituted-Glutathione-atom1" elementType="N" x2="4190.0" y2="-270890.0"/> <atom id="S-Substituted-Glutathione-atom2" elementType="O" x2="1000070.0" y2="-2130.0"/> <atom id="S-Substituted-Glutathione-atom3" elementType="O" x2="0.0" y2="-2130.0"/> <atom id="S-Substituted-Glutathione-atom4" elementType="O" x2="502100.0" y2="-408400.0"/> <atom id="S-Substituted-Glutathione-atom5" elementType="O" x2="881310.0" y2="-68750.0"/> <atom id="S-Substituted-Glutathione-atom6" elementType="O" x2="1248020.0" y2="0.0"/> <atom id="S-Substituted-Glutathione-atom7" elementType="O" x2="247950.0" y2="-2130.0"/> <atom id="S-Substituted-Glutathione-atom8" elementType="R" x2="668900.0" y2="-636060.0"/> <atom id="S-Substituted-Glutathione-atom9" elementType="C" x2="377090.0" y2="-206260.0"/> <atom id="S-Substituted-Glutathione-atom10" elementType="C" x2="1125080.0" y2="-206260.0"/> <atom id="S-Substituted-Glutathione-atom11" elementType="C" x2="245830.0" y2="-272960.0"/> <atom id="S-Substituted-Glutathione-atom12" elementType="C" x2="752110.0" y2="-410470.0"/> <atom id="S-Substituted-Glutathione-atom13" elementType="N" x2="1002130.0" y2="-272960.0"/> <atom id="S-Substituted-Glutathione-atom14" elementType="N" x2="633360.0" y2="-206260.0"/> <atom id="S-Substituted-Glutathione-atom15" elementType="S" x2="645860.0" y2="-497970.0"/> <atom id="S-Substituted-Glutathione-atom16" elementType="C" x2="1125080.0" y2="-58380.0"/> <atom id="S-Substituted-Glutathione-atom17" elementType="C" x2="122950.0" y2="-58380.0"/> <atom id="S-Substituted-Glutathione-atom18" elementType="C" x2="502100.0" y2="-272960.0"/> <atom id="S-Substituted-Glutathione-atom19" elementType="C" x2="881310.0" y2="-206260.0"/> <atom id="S-Substituted-Glutathione-atom20" elementType="C" x2="122950.0" y2="-206260.0"/> <atom id="S-Substituted-Glutathione-atom21" elementType="C" x2="752110.0" y2="-272960.0"/> </atomArray> <bondArray> <bond id="S-Substituted-Glutathione-bond1" atomRefs="S-Substituted-Glutathione-atom19 S-Substituted-Glutathione-atom21" order="1"/> <bond id="S-Substituted-Glutathione-bond2" atomRefs="S-Substituted-Glutathione-atom17 S-Substituted-Glutathione-atom20" order="1"/> <bond id="S-Substituted-Glutathione-bond3" atomRefs="S-Substituted-Glutathione-atom14 S-Substituted-Glutathione-atom21" order="1"/> <bond id="S-Substituted-Glutathione-bond4" atomRefs="S-Substituted-Glutathione-atom14 S-Substituted-Glutathione-atom18" order="1"/> <bond id="S-Substituted-Glutathione-bond5" atomRefs="S-Substituted-Glutathione-atom13 S-Substituted-Glutathione-atom19" order="1"/> <bond id="S-Substituted-Glutathione-bond6" atomRefs="S-Substituted-Glutathione-atom12 S-Substituted-Glutathione-atom21" order="1"/> <bond id="S-Substituted-Glutathione-bond7" atomRefs="S-Substituted-Glutathione-atom12 S-Substituted-Glutathione-atom15" order="1"/> <bond id="S-Substituted-Glutathione-bond8" atomRefs="S-Substituted-Glutathione-atom11 S-Substituted-Glutathione-atom20" order="1"/> <bond id="S-Substituted-Glutathione-bond9" atomRefs="S-Substituted-Glutathione-atom10 S-Substituted-Glutathione-atom16" order="1"/> <bond id="S-Substituted-Glutathione-bond10" atomRefs="S-Substituted-Glutathione-atom10 S-Substituted-Glutathione-atom13" order="1"/> <bond id="S-Substituted-Glutathione-bond11" atomRefs="S-Substituted-Glutathione-atom9 S-Substituted-Glutathione-atom18" order="1"/> <bond id="S-Substituted-Glutathione-bond12" atomRefs="S-Substituted-Glutathione-atom9 S-Substituted-Glutathione-atom11" order="1"/> <bond id="S-Substituted-Glutathione-bond13" atomRefs="S-Substituted-Glutathione-atom8 S-Substituted-Glutathione-atom15" order="1"/> <bond id="S-Substituted-Glutathione-bond14" atomRefs="S-Substituted-Glutathione-atom7 S-Substituted-Glutathione-atom17" order="1"/> <bond id="S-Substituted-Glutathione-bond15" atomRefs="S-Substituted-Glutathione-atom6 S-Substituted-Glutathione-atom16" order="1"/> <bond id="S-Substituted-Glutathione-bond16" atomRefs="S-Substituted-Glutathione-atom5 S-Substituted-Glutathione-atom19" order="2"/> <bond id="S-Substituted-Glutathione-bond17" atomRefs="S-Substituted-Glutathione-atom4 S-Substituted-Glutathione-atom18" order="2"/> <bond id="S-Substituted-Glutathione-bond18" atomRefs="S-Substituted-Glutathione-atom3 S-Substituted-Glutathione-atom17" order="2"/> <bond id="S-Substituted-Glutathione-bond19" atomRefs="S-Substituted-Glutathione-atom2 S-Substituted-Glutathione-atom16" order="2"/> <bond id="S-Substituted-Glutathione-bond20" atomRefs="S-Substituted-Glutathione-atom1 S-Substituted-Glutathione-atom20" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(NC(=O)C(CS[R])NC(=O)CCC(N)C(=O)O)C(=O)O</string> </molecule> </cml>
<atom id="LIPOYL-AMP-atom1" elementType="O" x2="53175.0" y2="-33082.0"/> <atom id="LIPOYL-AMP-atom2" elementType="O" x2="72958.0" y2="-13259.0"/> <atom id="LIPOYL-AMP-atom3" elementType="O" x2="53155.0" y2="-16651.0" formalCharge="-1"/> <atom id="LIPOYL-AMP-atom4" elementType="C" x2="99876.0" y2="-47912.0"/> <atom id="LIPOYL-AMP-atom5" elementType="C" x2="67514.0" y2="-30320.0"/> <atom id="LIPOYL-AMP-atom6" elementType="N" x2="95063.0" y2="-54666.0"/> <atom id="LIPOYL-AMP-atom7" elementType="N" x2="79953.0" y2="-39606.0"/> <atom id="LIPOYL-AMP-atom8" elementType="O" x2="61400.0" y2="-24856.0"/> <atom id="LIPOYL-AMP-atom9" elementType="O" x2="81914.0" y2="-32531.0"/> <atom id="LIPOYL-AMP-atom10" elementType="O" x2="44960.0" y2="-24866.0"/> <atom id="LIPOYL-AMP-atom11" elementType="C" x2="72838.0" y2="-43799.0"/> <atom id="LIPOYL-AMP-atom12" elementType="C" x2="79953.0" y2="-56217.0"/> <atom id="LIPOYL-AMP-atom13" elementType="C" x2="87157.0" y2="-52114.0"/> <atom id="LIPOYL-AMP-atom14" elementType="C" x2="87157.0" y2="-43799.0"/> <atom id="LIPOYL-AMP-atom15" elementType="C" x2="75320.0" y2="-27748.0"/> <atom id="LIPOYL-AMP-atom16" elementType="C" x2="77811.0" y2="-19893.0"/> <atom id="LIPOYL-AMP-atom17" elementType="C" x2="86077.0" y2="-19893.0"/> <atom id="LIPOYL-AMP-atom18" elementType="C" x2="88598.0" y2="-27748.0"/> <atom id="LIPOYL-AMP-atom19" elementType="N" x2="72838.0" y2="-52114.0"/> <atom id="LIPOYL-AMP-atom20" elementType="N" x2="95043.0" y2="-41317.0"/> <atom id="LIPOYL-AMP-atom21" elementType="P" x2="53175.0" y2="-24866.0"/> <atom id="LIPOYL-AMP-atom22" elementType="N" x2="79923.0" y2="-64472.0"/> <atom id="LIPOYL-AMP-atom23" elementType="O" x2="90930.0" y2="-13209.0"/> <atom id="LIPOYL-AMP-atom24" elementType="C" x2="37815.0" y2="-28991.0"/> <atom id="LIPOYL-AMP-atom25" elementType="C" x2="30670.0" y2="-24866.0"/> <atom id="LIPOYL-AMP-atom26" elementType="C" x2="23525.0" y2="-28991.0"/> <atom id="LIPOYL-AMP-atom27" elementType="C" x2="16381.0" y2="-24866.0"/> <atom id="LIPOYL-AMP-atom28" elementType="C" x2="9236.0" y2="-28991.0"/> <atom id="LIPOYL-AMP-atom29" elementType="C" x2="2091.0" y2="-24866.0"/> <atom id="LIPOYL-AMP-atom30" elementType="O" x2="37815.0" y2="-37241.0"/> <atom id="LIPOYL-AMP-atom31" elementType="C" x2="-4583.0" y2="-29716.0"/> <atom id="LIPOYL-AMP-atom32" elementType="C" x2="-11257.0" y2="-24866.0"/> <atom id="LIPOYL-AMP-atom33" elementType="S" x2="-8708.0" y2="-17021.0"/> <atom id="LIPOYL-AMP-atom34" elementType="S" x2="-458.0" y2="-17021.0"/> <bond id="LIPOYL-AMP-bond1" atomRefs="LIPOYL-AMP-atom17 LIPOYL-AMP-atom23" order="1"/> <bond id="LIPOYL-AMP-bond2" atomRefs="LIPOYL-AMP-atom22 LIPOYL-AMP-atom12" order="1"/> <bond id="LIPOYL-AMP-bond3" atomRefs="LIPOYL-AMP-atom1 LIPOYL-AMP-atom21" order="2"/> <bond id="LIPOYL-AMP-bond4" atomRefs="LIPOYL-AMP-atom16 LIPOYL-AMP-atom2" order="1"/> <bond id="LIPOYL-AMP-bond5" atomRefs="LIPOYL-AMP-atom3 LIPOYL-AMP-atom21" order="1"/> <bond id="LIPOYL-AMP-bond6" atomRefs="LIPOYL-AMP-atom6 LIPOYL-AMP-atom4" order="2"/> <bond id="LIPOYL-AMP-bond7" atomRefs="LIPOYL-AMP-atom4 LIPOYL-AMP-atom20" order="1"/> <bond id="LIPOYL-AMP-bond8" atomRefs="LIPOYL-AMP-atom5 LIPOYL-AMP-atom8" order="1"/> <bond id="LIPOYL-AMP-bond9" atomRefs="LIPOYL-AMP-atom15 LIPOYL-AMP-atom5" order="1"/> <bond id="LIPOYL-AMP-bond10" atomRefs="LIPOYL-AMP-atom13 LIPOYL-AMP-atom6" order="1"/> <bond id="LIPOYL-AMP-bond11" atomRefs="LIPOYL-AMP-atom11 LIPOYL-AMP-atom7" order="2"/> <bond id="LIPOYL-AMP-bond12" atomRefs="LIPOYL-AMP-atom7 LIPOYL-AMP-atom14" order="1"/> <bond id="LIPOYL-AMP-bond13" atomRefs="LIPOYL-AMP-atom8 LIPOYL-AMP-atom21" order="1"/> <bond id="LIPOYL-AMP-bond14" atomRefs="LIPOYL-AMP-atom9 LIPOYL-AMP-atom15" order="1"/> <bond id="LIPOYL-AMP-bond15" atomRefs="LIPOYL-AMP-atom9 LIPOYL-AMP-atom18" order="1"/> <bond id="LIPOYL-AMP-bond16" atomRefs="LIPOYL-AMP-atom10 LIPOYL-AMP-atom21" order="1"/> <bond id="LIPOYL-AMP-bond17" atomRefs="LIPOYL-AMP-atom19 LIPOYL-AMP-atom11" order="1"/> <bond id="LIPOYL-AMP-bond18" atomRefs="LIPOYL-AMP-atom13 LIPOYL-AMP-atom12" order="1"/> <bond id="LIPOYL-AMP-bond19" atomRefs="LIPOYL-AMP-atom12 LIPOYL-AMP-atom19" order="2"/> <bond id="LIPOYL-AMP-bond20" atomRefs="LIPOYL-AMP-atom14 LIPOYL-AMP-atom13" order="2"/> <bond id="LIPOYL-AMP-bond21" atomRefs="LIPOYL-AMP-atom20 LIPOYL-AMP-atom14" order="1"/> <bond id="LIPOYL-AMP-bond22" atomRefs="LIPOYL-AMP-atom15 LIPOYL-AMP-atom16" order="1"/> <bond id="LIPOYL-AMP-bond23" atomRefs="LIPOYL-AMP-atom16 LIPOYL-AMP-atom17" order="1"/> <bond id="LIPOYL-AMP-bond24" atomRefs="LIPOYL-AMP-atom17 LIPOYL-AMP-atom18" order="1"/> <bond id="LIPOYL-AMP-bond25" atomRefs="LIPOYL-AMP-atom18 LIPOYL-AMP-atom20" order="1"/> <bond id="LIPOYL-AMP-bond26" atomRefs="LIPOYL-AMP-atom10 LIPOYL-AMP-atom24" order="1"/> <bond id="LIPOYL-AMP-bond27" atomRefs="LIPOYL-AMP-atom24 LIPOYL-AMP-atom25" order="1"/> <bond id="LIPOYL-AMP-bond28" atomRefs="LIPOYL-AMP-atom25 LIPOYL-AMP-atom26" order="1"/> <bond id="LIPOYL-AMP-bond29" atomRefs="LIPOYL-AMP-atom26 LIPOYL-AMP-atom27" order="1"/> <bond id="LIPOYL-AMP-bond30" atomRefs="LIPOYL-AMP-atom27 LIPOYL-AMP-atom28" order="1"/> <bond id="LIPOYL-AMP-bond31" atomRefs="LIPOYL-AMP-atom29 LIPOYL-AMP-atom28" order="1"/> <bond id="LIPOYL-AMP-bond32" atomRefs="LIPOYL-AMP-atom24 LIPOYL-AMP-atom30" order="2"/> <bond id="LIPOYL-AMP-bond33" atomRefs="LIPOYL-AMP-atom34 LIPOYL-AMP-atom29" order="1"/> <bond id="LIPOYL-AMP-bond34" atomRefs="LIPOYL-AMP-atom31 LIPOYL-AMP-atom29" order="1"/> <bond id="LIPOYL-AMP-bond35" atomRefs="LIPOYL-AMP-atom31 LIPOYL-AMP-atom32" order="1"/> <bond id="LIPOYL-AMP-bond36" atomRefs="LIPOYL-AMP-atom32 LIPOYL-AMP-atom33" order="1"/> <bond id="LIPOYL-AMP-bond37" atomRefs="LIPOYL-AMP-atom33 LIPOYL-AMP-atom34" order="1"/> <formula concise="H 25 S 2 P 1 N 5 C 18 O 8"/> 534.518 C4(N(C1(C(C(C(O1)COP(OC(=O)CCCCC2(CCSS2))([O-])=O)O)O))C3(=C(C(=NC=N3)N)N=4))
<atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom1" elementType="O" x2="-4124.0" y2="-11415.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom2" elementType="C" x2="-8249.0" y2="-4270.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom3" elementType="C" x2="-4124.0" y2="2874.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom4" elementType="C" x2="-8249.0" y2="10019.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom5" elementType="C" x2="-4124.0" y2="17163.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom6" elementType="C" x2="-8249.0" y2="24308.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom7" elementType="S" x2="-4124.0" y2="31452.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom8" elementType="O" x2="-16499.0" y2="10019.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom9" elementType="O" x2="4126.0" y2="2874.0" formalCharge="-1"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom10" elementType="C" x2="4126.0" y2="31452.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom11" elementType="P" x2="-4124.0" y2="-19665.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom12" elementType="O" x2="-4124.0" y2="-27915.0" formalCharge="-1"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom13" elementType="O" x2="4126.0" y2="-19665.0"/> <atom id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom14" elementType="O" x2="-12374.0" y2="-19665.0" formalCharge="-1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond1" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom1 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom2" order="1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond2" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom2 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom3" order="2"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond3" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom3 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom4" order="1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond4" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom4 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom5" order="1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond5" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom5 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom6" order="1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond6" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom6 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom7" order="1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond7" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom4 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom8" order="2"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond8" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom3 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom9" order="1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond9" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom7 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom10" order="1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond10" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom1 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom11" order="1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond11" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom11 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom12" order="1"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond12" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom11 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom13" order="2"/> <bond id="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-bond13" atomRefs="2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom11 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP-atom14" order="1"/> <formula concise="H 8 P 1 S 1 C 6 O 6"/> 239.159 C(SC)CC(=O)C([O-])=COP([O-])(=O)[O-]
<cml> <molecule id="2-Prime-Ribonucleoside-Monophosphates" title="a nucleoside 2'-phosphate" formalCharge="-2" dictRef="dict2-Prime-Ribonucleoside-Monophosphates"> <atomArray> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom1" elementType="O" x2="33400.0" y2="0.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom2" elementType="O" x2="0.0" y2="-33308.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom3" elementType="O" x2="7262.0" y2="-8169.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom4" elementType="O" x2="33416.0" y2="-16499.0" formalCharge="-1"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom5" elementType="O" x2="41709.0" y2="-8295.0" formalCharge="-1"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom6" elementType="R" x2="30756.0" y2="-25238.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom7" elementType="C" x2="1715.0" y2="-25238.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom8" elementType="O" x2="16236.0" y2="-27538.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom9" elementType="O" x2="25210.0" y2="-8169.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom10" elementType="C" x2="12111.0" y2="-14843.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom11" elementType="C" x2="22910.0" y2="-22689.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom12" elementType="C" x2="9562.0" y2="-22689.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom13" elementType="C" x2="20361.0" y2="-14843.0"/> <atom id="2-Prime-Ribonucleoside-Monophosphates-atom14" elementType="P" x2="33459.0" y2="-8250.0"/> </atomArray> <bondArray> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond1" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom11 2-Prime-Ribonucleoside-Monophosphates-atom13" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond2" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom10 2-Prime-Ribonucleoside-Monophosphates-atom13" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond3" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom10 2-Prime-Ribonucleoside-Monophosphates-atom12" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond4" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom9 2-Prime-Ribonucleoside-Monophosphates-atom14" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond5" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom13 2-Prime-Ribonucleoside-Monophosphates-atom9" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond6" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom8 2-Prime-Ribonucleoside-Monophosphates-atom12" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond7" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom8 2-Prime-Ribonucleoside-Monophosphates-atom11" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond8" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom12 2-Prime-Ribonucleoside-Monophosphates-atom7" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond9" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom11 2-Prime-Ribonucleoside-Monophosphates-atom6" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond10" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom5 2-Prime-Ribonucleoside-Monophosphates-atom14" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond11" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom4 2-Prime-Ribonucleoside-Monophosphates-atom14" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond12" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom10 2-Prime-Ribonucleoside-Monophosphates-atom3" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond13" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom2 2-Prime-Ribonucleoside-Monophosphates-atom7" order="1"/> <bond id="2-Prime-Ribonucleoside-Monophosphates-bond14" atomRefs="2-Prime-Ribonucleoside-Monophosphates-atom1 2-Prime-Ribonucleoside-Monophosphates-atom14" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(OC([R])C(OP(=O)([O-])[O-])C(O)1)</string> </molecule> </cml>
<cml> <molecule id="GLYCANO-26-ETCETERA-GLYCOPROTEIN" title="glycano-(2,6-alpha-N-acetylneuraminyl)-(N-acetyl-D-galactosaminyl)-glycoprotein" formalCharge="0"> <atomArray> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom1" elementType="O" x2="-11786.0" y2="-27402.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom2" elementType="C" x2="-18930.0" y2="-23277.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom3" elementType="C" x2="-18930.0" y2="-15027.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom4" elementType="C" x2="-11786.0" y2="-10902.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom5" elementType="C" x2="-4641.0" y2="-15027.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom6" elementType="C" x2="-4641.0" y2="-23277.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom7" elementType="O" x2="-25634.0" y2="-5893.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom8" elementType="C" x2="-32779.0" y2="-1768.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom9" elementType="C" x2="-32779.0" y2="6482.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom10" elementType="C" x2="-25634.0" y2="10607.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom11" elementType="C" x2="-18489.0" y2="6482.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom12" elementType="C" x2="-18489.0" y2="-1768.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom13" elementType="O" x2="-11345.0" y2="-4420.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom14" elementType="O" x2="2504.0" y2="-27402.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom15" elementType="O" x2="2504.0" y2="-10902.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom16" elementType="R" x2="10754.0" y2="-27402.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom17" elementType="C" x2="-26075.0" y2="-27402.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom18" elementType="O" x2="-33220.0" y2="-23277.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom19" elementType="O" x2="-26075.0" y2="-10902.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom20" elementType="O" x2="-25634.0" y2="18857.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom21" elementType="N" x2="-11345.0" y2="10607.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom22" elementType="C" x2="-39923.0" y2="-5893.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom23" elementType="O" x2="-47068.0" y2="-1768.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom24" elementType="O" x2="-39923.0" y2="10607.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom25" elementType="C" x2="-3095.0" y2="10607.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom26" elementType="O" x2="2739.0" y2="4774.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom27" elementType="O" x2="2739.0" y2="16441.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom28" elementType="C" x2="-55603.0" y2="-2698.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom29" elementType="O" x2="-59729.0" y2="-9843.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom30" elementType="C" x2="-67979.0" y2="-9843.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom31" elementType="C" x2="-72104.0" y2="-2698.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom32" elementType="C" x2="-67979.0" y2="4447.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom33" elementType="C" x2="-59729.0" y2="4447.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom34" elementType="O" x2="-72104.0" y2="11591.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom35" elementType="C" x2="-73812.0" y2="-15676.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom36" elementType="O" x2="-71677.0" y2="-23645.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom37" elementType="C" x2="-82062.0" y2="-15676.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom38" elementType="C" x2="-86187.0" y2="-22821.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom39" elementType="O" x2="-94437.0" y2="-22821.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom40" elementType="O" x2="-87896.0" y2="-9843.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom41" elementType="N" x2="-80354.0" y2="-2698.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom42" elementType="C" x2="-86187.0" y2="3136.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom43" elementType="O" x2="-93332.0" y2="-989.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom44" elementType="C" x2="-86187.0" y2="11386.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom45" elementType="C" x2="-49455.0" y2="-14115.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom46" elementType="O" x2="-55289.0" y2="-19948.0"/> <atom id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom47" elementType="O" x2="-41205.0" y2="-14115.0"/> </atomArray> <bondArray> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond1" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom1 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom2" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond2" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom2 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom3" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond3" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom3 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom4" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond4" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom4 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom5" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond5" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom5 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom6" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond6" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom1 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom6" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond7" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom7 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom8" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond8" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom8 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom9" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond9" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom9 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom10" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond10" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom10 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom11" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond11" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom11 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom12" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond12" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom7 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom12" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond13" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom12 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom13" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond14" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom4 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom13" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond15" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom6 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom14" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond16" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom5 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom15" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond17" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom14 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom16" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond18" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom2 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom17" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond19" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom17 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom18" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond20" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom3 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom19" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond21" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom10 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom20" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond22" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom11 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom21" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond23" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom8 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom22" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond24" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom22 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom23" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond25" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom9 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom24" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond26" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom21 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom25" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond27" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom25 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom26" order="2"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond28" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom25 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom27" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond29" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom28 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom29" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond30" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom29 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom30" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond31" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom30 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom31" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond32" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom31 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom32" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond33" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom32 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom33" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond34" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom28 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom33" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond35" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom28 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom23" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond36" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom32 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom34" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond37" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom30 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom35" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond38" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom35 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom36" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond39" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom35 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom37" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond40" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom37 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom38" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond41" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom38 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom39" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond42" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom37 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom40" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond43" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom31 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom41" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond44" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom41 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom42" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond45" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom42 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom43" order="2"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond46" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom42 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom44" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond47" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom28 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom45" order="1"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond48" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom45 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom46" order="2"/> <bond id="GLYCANO-26-ETCETERA-GLYCOPROTEIN-bond49" atomRefs="GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom45 GLYCANO-26-ETCETERA-GLYCOPROTEIN-atom47" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C3(C(O)C(OC2(OC(COC1(C(O)=O)(CC(O)C(NC(C)=O)C(C(C(O)CO)O)O1))C(O)C(O)C(NC(O)=O)2))C(O)C(O[R])O3)</string> </molecule> </cml>
<atom id="N1-ACETYLSPERMINE-atom1" elementType="N" x2="2569.0" y2="-5035.0" formalCharge="1"/> <atom id="N1-ACETYLSPERMINE-atom2" elementType="C" x2="4005.0" y2="-5035.0"/> <atom id="N1-ACETYLSPERMINE-atom3" elementType="C" x2="414.0" y2="-5441.0"/> <atom id="N1-ACETYLSPERMINE-atom4" elementType="C" x2="1835.0" y2="-5441.0"/> <atom id="N1-ACETYLSPERMINE-atom5" elementType="C" x2="-3209.0" y2="-5035.0"/> <atom id="N1-ACETYLSPERMINE-atom6" elementType="N" x2="-1038.0" y2="-5441.0" formalCharge="1"/> <atom id="N1-ACETYLSPERMINE-atom7" elementType="C" x2="-320.0" y2="-5035.0"/> <atom id="N1-ACETYLSPERMINE-atom8" elementType="C" x2="1117.0" y2="-5035.0"/> <atom id="N1-ACETYLSPERMINE-atom9" elementType="O" x2="-4692.0" y2="-4317.0"/> <atom id="N1-ACETYLSPERMINE-atom10" elementType="N" x2="-3911.0" y2="-5457.0"/> <atom id="N1-ACETYLSPERMINE-atom11" elementType="C" x2="-2475.0" y2="-5457.0"/> <atom id="N1-ACETYLSPERMINE-atom12" elementType="C" x2="-5457.0" y2="-5457.0"/> <atom id="N1-ACETYLSPERMINE-atom13" elementType="C" x2="-1772.0" y2="-5035.0"/> <atom id="N1-ACETYLSPERMINE-atom14" elementType="N" x2="5441.0" y2="-5035.0" formalCharge="1"/> <atom id="N1-ACETYLSPERMINE-atom15" elementType="C" x2="-4692.0" y2="-5035.0"/> <atom id="N1-ACETYLSPERMINE-atom16" elementType="C" x2="3303.0" y2="-5441.0"/> <atom id="N1-ACETYLSPERMINE-atom17" elementType="C" x2="4723.0" y2="-5441.0"/> <bond id="N1-ACETYLSPERMINE-bond1" atomRefs="N1-ACETYLSPERMINE-atom17 N1-ACETYLSPERMINE-atom2" order="1"/> <bond id="N1-ACETYLSPERMINE-bond2" atomRefs="N1-ACETYLSPERMINE-atom16 N1-ACETYLSPERMINE-atom1" order="1"/> <bond id="N1-ACETYLSPERMINE-bond3" atomRefs="N1-ACETYLSPERMINE-atom15 N1-ACETYLSPERMINE-atom12" order="1"/> <bond id="N1-ACETYLSPERMINE-bond4" atomRefs="N1-ACETYLSPERMINE-atom15 N1-ACETYLSPERMINE-atom10" order="1"/> <bond id="N1-ACETYLSPERMINE-bond5" atomRefs="N1-ACETYLSPERMINE-atom15 N1-ACETYLSPERMINE-atom9" order="2"/> <bond id="N1-ACETYLSPERMINE-bond6" atomRefs="N1-ACETYLSPERMINE-atom14 N1-ACETYLSPERMINE-atom17" order="1"/> <bond id="N1-ACETYLSPERMINE-bond7" atomRefs="N1-ACETYLSPERMINE-atom13 N1-ACETYLSPERMINE-atom6" order="1"/> <bond id="N1-ACETYLSPERMINE-bond8" atomRefs="N1-ACETYLSPERMINE-atom11 N1-ACETYLSPERMINE-atom13" order="1"/> <bond id="N1-ACETYLSPERMINE-bond9" atomRefs="N1-ACETYLSPERMINE-atom10 N1-ACETYLSPERMINE-atom5" order="1"/> <bond id="N1-ACETYLSPERMINE-bond10" atomRefs="N1-ACETYLSPERMINE-atom8 N1-ACETYLSPERMINE-atom3" order="1"/> <bond id="N1-ACETYLSPERMINE-bond11" atomRefs="N1-ACETYLSPERMINE-atom7 N1-ACETYLSPERMINE-atom6" order="1"/> <bond id="N1-ACETYLSPERMINE-bond12" atomRefs="N1-ACETYLSPERMINE-atom5 N1-ACETYLSPERMINE-atom11" order="1"/> <bond id="N1-ACETYLSPERMINE-bond13" atomRefs="N1-ACETYLSPERMINE-atom4 N1-ACETYLSPERMINE-atom8" order="1"/> <bond id="N1-ACETYLSPERMINE-bond14" atomRefs="N1-ACETYLSPERMINE-atom3 N1-ACETYLSPERMINE-atom7" order="1"/> <bond id="N1-ACETYLSPERMINE-bond15" atomRefs="N1-ACETYLSPERMINE-atom2 N1-ACETYLSPERMINE-atom16" order="1"/> <bond id="N1-ACETYLSPERMINE-bond16" atomRefs="N1-ACETYLSPERMINE-atom1 N1-ACETYLSPERMINE-atom4" order="1"/> <formula concise="H 31 O 1 C 12 N 4"/> 247.403 C(CCC[N+]CCC[N+])[N+]CCCNC(=O)C
<cml> <molecule id="Peptidoglycans" title="a peptidoglycan" formalCharge="-2"> <atomArray> <atom id="Peptidoglycans-atom1" elementType="C" x2="-5980.0" y2="-15375.0"/> <atom id="Peptidoglycans-atom2" elementType="O" x2="-5980.0" y2="-23625.0"/> <atom id="Peptidoglycans-atom3" elementType="C" x2="-13125.0" y2="-3000.0"/> <atom id="Peptidoglycans-atom4" elementType="C" x2="-13125.0" y2="-11250.0"/> <atom id="Peptidoglycans-atom5" elementType="N" x2="1164.0" y2="-11250.0"/> <atom id="Peptidoglycans-atom6" elementType="C" x2="1419.0" y2="5248.0"/> <atom id="Peptidoglycans-atom7" elementType="C" x2="8499.0" y2="1013.0"/> <atom id="Peptidoglycans-atom8" elementType="C" x2="8372.0" y2="-7236.0"/> <atom id="Peptidoglycans-atom9" elementType="C" x2="15452.0" y2="-11471.0"/> <atom id="Peptidoglycans-atom10" elementType="O" x2="15325.0" y2="-19720.0"/> <atom id="Peptidoglycans-atom11" elementType="C" x2="1546.0" y2="13497.0"/> <atom id="Peptidoglycans-atom12" elementType="O" x2="8754.0" y2="17511.0"/> <atom id="Peptidoglycans-atom13" elementType="O" x2="-5534.0" y2="17732.0"/> <atom id="Peptidoglycans-atom14" elementType="N" x2="22760.0" y2="-7217.0"/> <atom id="Peptidoglycans-atom15" elementType="R" x2="29573.0" y2="5344.0"/> <atom id="Peptidoglycans-atom16" elementType="C" x2="29793.0" y2="-2904.0"/> <atom id="Peptidoglycans-atom17" elementType="C" x2="37045.0" y2="-6837.0"/> <atom id="Peptidoglycans-atom18" elementType="O" x2="37744.0" y2="-14145.0"/> <atom id="Peptidoglycans-atom19" elementType="N" x2="44077.0" y2="-2523.0"/> <atom id="Peptidoglycans-atom20" elementType="C" x2="58367.0" y2="-2523.0"/> <atom id="Peptidoglycans-atom21" elementType="O" x2="58367.0" y2="-10773.0"/> <atom id="Peptidoglycans-atom22" elementType="C" x2="51222.0" y2="9852.0"/> <atom id="Peptidoglycans-atom23" elementType="C" x2="51222.0" y2="1602.0"/> <atom id="Peptidoglycans-atom24" elementType="N" x2="65511.0" y2="1602.0"/> <atom id="Peptidoglycans-atom25" elementType="C" x2="79801.0" y2="1602.0"/> <atom id="Peptidoglycans-atom26" elementType="O" x2="79801.0" y2="-6648.0"/> <atom id="Peptidoglycans-atom27" elementType="O" x2="86945.0" y2="5727.0"/> <atom id="Peptidoglycans-atom28" elementType="C" x2="72656.0" y2="13977.0"/> <atom id="Peptidoglycans-atom29" elementType="C" x2="72656.0" y2="5727.0"/> <atom id="Peptidoglycans-atom30" elementType="N" x2="-20270.0" y2="-15375.0"/> <atom id="Peptidoglycans-atom31" elementType="C" x2="-27415.0" y2="-11250.0"/> <atom id="Peptidoglycans-atom32" elementType="C" x2="-34559.0" y2="-15375.0"/> <atom id="Peptidoglycans-atom33" elementType="O" x2="-27414.0" y2="-3000.0"/> <atom id="Peptidoglycans-atom34" elementType="C" x2="-41704.0" y2="-11250.0"/> <atom id="Peptidoglycans-atom35" elementType="O" x2="-34560.0" y2="-23625.0"/> <atom id="Peptidoglycans-atom36" elementType="C" x2="-34560.0" y2="-31875.0"/> <atom id="Peptidoglycans-atom37" elementType="C" x2="-41704.0" y2="-44250.0"/> <atom id="Peptidoglycans-atom38" elementType="C" x2="-41704.0" y2="-36000.0"/> <atom id="Peptidoglycans-atom39" elementType="C" x2="-27415.0" y2="-36000.0"/> <atom id="Peptidoglycans-atom40" elementType="C" x2="-27415.0" y2="-44250.0"/> <atom id="Peptidoglycans-atom41" elementType="C" x2="-48849.0" y2="-48375.0"/> <atom id="Peptidoglycans-atom42" elementType="C" x2="-13125.0" y2="-36000.0"/> <atom id="Peptidoglycans-atom43" elementType="C" x2="-13126.0" y2="-44250.0"/> <atom id="Peptidoglycans-atom44" elementType="O" x2="-5981.0" y2="-31875.0"/> <atom id="Peptidoglycans-atom45" elementType="N" x2="-20270.0" y2="-31875.0"/> <atom id="Peptidoglycans-atom46" elementType="O" x2="-34560.0" y2="-48375.0"/> <atom id="Peptidoglycans-atom47" elementType="O" x2="-55994.0" y2="-44250.0"/> <atom id="Peptidoglycans-atom48" elementType="O" x2="-20270.0" y2="-48375.0"/> <atom id="Peptidoglycans-atom49" elementType="O" x2="-20270.0" y2="-64875.0"/> <atom id="Peptidoglycans-atom50" elementType="P" x2="-20270.0" y2="-73125.0"/> <atom id="Peptidoglycans-atom51" elementType="P" x2="-20270.0" y2="-56625.0"/> <atom id="Peptidoglycans-atom52" elementType="O" x2="-28520.0" y2="-73125.0" formalCharge="-1"/> <atom id="Peptidoglycans-atom53" elementType="O" x2="-12020.0" y2="-73125.0"/> <atom id="Peptidoglycans-atom54" elementType="O" x2="-12020.0" y2="-56625.0"/> <atom id="Peptidoglycans-atom55" elementType="O" x2="-28520.0" y2="-56625.0" formalCharge="-1"/> <atom id="Peptidoglycans-atom56" elementType="O" x2="-20270.0" y2="-81687.0"/> <atom id="Peptidoglycans-atom57" elementType="O" x2="-48849.0" y2="-31875.0"/> <atom id="Peptidoglycans-atom58" elementType="C" x2="-59162.0" y2="-31125.0"/> <atom id="Peptidoglycans-atom59" elementType="C" x2="-71517.0" y2="-38303.0"/> <atom id="Peptidoglycans-atom60" elementType="C" x2="-75661.0" y2="-31169.0"/> <atom id="Peptidoglycans-atom61" elementType="C" x2="-71556.0" y2="-24013.0"/> <atom id="Peptidoglycans-atom62" elementType="C" x2="-63306.0" y2="-23991.0"/> <atom id="Peptidoglycans-atom63" elementType="C" x2="-75623.0" y2="-45458.0"/> <atom id="Peptidoglycans-atom64" elementType="N" x2="-59200.0" y2="-16835.0"/> <atom id="Peptidoglycans-atom65" elementType="O" x2="-63267.0" y2="-38281.0"/> <atom id="Peptidoglycans-atom66" elementType="O" x2="-83873.0" y2="-45480.0"/> <atom id="Peptidoglycans-atom67" elementType="O" x2="-83911.0" y2="-31191.0"/> <atom id="Peptidoglycans-atom68" elementType="O" x2="-75700.0" y2="-16879.0"/> <atom id="Peptidoglycans-atom69" elementType="C" x2="-63344.0" y2="-9702.0"/> <atom id="Peptidoglycans-atom70" elementType="C" x2="-71594.0" y2="-9724.0"/> <atom id="Peptidoglycans-atom71" elementType="O" x2="-59238.0" y2="-2546.0"/> <atom id="Peptidoglycans-atom72" elementType="C" x2="-13144.0" y2="-85845.0"/> <atom id="Peptidoglycans-atom73" elementType="C" x2="-5883.0" y2="-81764.0"/> <atom id="Peptidoglycans-atom74" elementType="C" x2="1359.0" y2="-85845.0"/> <atom id="Peptidoglycans-atom75" elementType="C" x2="-5883.0" y2="-73623.0"/> <atom id="Peptidoglycans-atom76" elementType="C" x2="8690.0" y2="-81724.0"/> <atom id="Peptidoglycans-atom77" elementType="C" x2="15932.0" y2="-85805.0"/> <atom id="Peptidoglycans-atom78" elementType="C" x2="23143.0" y2="-81724.0"/> <atom id="Peptidoglycans-atom79" elementType="C" x2="30415.0" y2="-85805.0"/> <atom id="Peptidoglycans-atom80" elementType="C" x2="23143.0" y2="-73573.0"/> <atom id="Peptidoglycans-atom81" elementType="C" x2="37676.0" y2="-81674.0"/> <atom id="Peptidoglycans-atom82" elementType="C" x2="44917.0" y2="-85785.0"/> <atom id="Peptidoglycans-atom83" elementType="C" x2="52129.0" y2="-81674.0"/> <atom id="Peptidoglycans-atom84" elementType="C" x2="59410.0" y2="-85785.0"/> <atom id="Peptidoglycans-atom85" elementType="C" x2="52129.0" y2="-73563.0"/> <atom id="Peptidoglycans-atom86" elementType="C" x2="66712.0" y2="-81664.0"/> <atom id="Peptidoglycans-atom87" elementType="C" x2="73873.0" y2="-85805.0"/> <atom id="Peptidoglycans-atom88" elementType="C" x2="81064.0" y2="-81744.0"/> <atom id="Peptidoglycans-atom89" elementType="C" x2="81064.0" y2="-73593.0"/> <atom id="Peptidoglycans-atom90" elementType="C" x2="88336.0" y2="-93957.0"/> <atom id="Peptidoglycans-atom91" elementType="C" x2="88336.0" y2="-85805.0"/> <atom id="Peptidoglycans-atom92" elementType="C" x2="94367.0" y2="-97868.0"/> <atom id="Peptidoglycans-atom93" elementType="C" x2="101598.0" y2="-93817.0"/> <atom id="Peptidoglycans-atom94" elementType="C" x2="101598.0" y2="-85655.0"/> <atom id="Peptidoglycans-atom95" elementType="C" x2="108830.0" y2="-106019.0"/> <atom id="Peptidoglycans-atom96" elementType="C" x2="108830.0" y2="-97868.0"/> <atom id="Peptidoglycans-atom97" elementType="C" x2="114911.0" y2="-109940.0"/> <atom id="Peptidoglycans-atom98" elementType="C" x2="122132.0" y2="-105879.0"/> <atom id="Peptidoglycans-atom99" elementType="C" x2="122132.0" y2="-97718.0"/> <atom id="Peptidoglycans-atom100" elementType="C" x2="129364.0" y2="-118092.0"/> <atom 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elementType="C" x2="183654.0" y2="-142126.0"/> <atom id="Peptidoglycans-atom114" elementType="C" x2="183654.0" y2="-133975.0"/> <atom id="Peptidoglycans-atom115" elementType="C" x2="190926.0" y2="-154329.0"/> <atom id="Peptidoglycans-atom116" elementType="C" x2="190926.0" y2="-146187.0"/> <atom id="Peptidoglycans-atom117" elementType="C" x2="197007.0" y2="-158249.0"/> <atom id="Peptidoglycans-atom118" elementType="C" x2="204188.0" y2="-154189.0"/> <atom id="Peptidoglycans-atom119" elementType="C" x2="204188.0" y2="-146037.0"/> <atom id="Peptidoglycans-atom120" elementType="C" x2="211470.0" y2="-166411.0"/> <atom id="Peptidoglycans-atom121" elementType="C" x2="211470.0" y2="-158249.0"/> <atom id="Peptidoglycans-atom122" elementType="C" x2="217501.0" y2="-170372.0"/> <atom id="Peptidoglycans-atom123" elementType="C" x2="224732.0" y2="-166271.0"/> <atom id="Peptidoglycans-atom124" elementType="C" x2="224732.0" y2="-158139.0"/> <atom id="Peptidoglycans-atom125" elementType="C" x2="231954.0" y2="-178473.0"/> <atom id="Peptidoglycans-atom126" elementType="C" x2="231954.0" y2="-170372.0"/> </atomArray> <bondArray> <bond id="Peptidoglycans-bond1" atomRefs="Peptidoglycans-atom69 Peptidoglycans-atom70" order="1"/> <bond id="Peptidoglycans-bond2" atomRefs="Peptidoglycans-atom69 Peptidoglycans-atom71" order="2"/> <bond id="Peptidoglycans-bond3" atomRefs="Peptidoglycans-atom64 Peptidoglycans-atom69" order="1"/> <bond id="Peptidoglycans-bond4" atomRefs="Peptidoglycans-atom62 Peptidoglycans-atom64" order="1"/> <bond id="Peptidoglycans-bond5" atomRefs="Peptidoglycans-atom61 Peptidoglycans-atom68" order="1"/> <bond id="Peptidoglycans-bond6" atomRefs="Peptidoglycans-atom60 Peptidoglycans-atom67" order="1"/> <bond id="Peptidoglycans-bond7" atomRefs="Peptidoglycans-atom63 Peptidoglycans-atom66" order="1"/> <bond id="Peptidoglycans-bond8" atomRefs="Peptidoglycans-atom59 Peptidoglycans-atom63" order="1"/> <bond id="Peptidoglycans-bond9" atomRefs="Peptidoglycans-atom61 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atomRefs="Peptidoglycans-atom110 Peptidoglycans-atom111" order="1"/> <bond id="Peptidoglycans-bond90" atomRefs="Peptidoglycans-atom111 Peptidoglycans-atom108" order="2"/> <bond id="Peptidoglycans-bond91" atomRefs="Peptidoglycans-atom110 Peptidoglycans-atom112" order="1"/> <bond id="Peptidoglycans-bond92" atomRefs="Peptidoglycans-atom91 Peptidoglycans-atom88" order="2"/> <bond id="Peptidoglycans-bond93" atomRefs="Peptidoglycans-atom113 Peptidoglycans-atom114" order="1"/> <bond id="Peptidoglycans-bond94" atomRefs="Peptidoglycans-atom90 Peptidoglycans-atom92" order="1"/> <bond id="Peptidoglycans-bond95" atomRefs="Peptidoglycans-atom74 Peptidoglycans-atom76" order="1"/> <bond id="Peptidoglycans-bond96" atomRefs="Peptidoglycans-atom93 Peptidoglycans-atom94" order="1"/> <bond id="Peptidoglycans-bond97" atomRefs="Peptidoglycans-atom113 Peptidoglycans-atom112" order="1"/> <bond id="Peptidoglycans-bond98" atomRefs="Peptidoglycans-atom115 Peptidoglycans-atom116" order="1"/> <bond id="Peptidoglycans-bond99" atomRefs="Peptidoglycans-atom116 Peptidoglycans-atom113" order="2"/> <bond id="Peptidoglycans-bond100" atomRefs="Peptidoglycans-atom115 Peptidoglycans-atom117" order="1"/> <bond id="Peptidoglycans-bond101" atomRefs="Peptidoglycans-atom118 Peptidoglycans-atom119" order="1"/> <bond id="Peptidoglycans-bond102" atomRefs="Peptidoglycans-atom72 Peptidoglycans-atom73" order="1"/> <bond id="Peptidoglycans-bond103" atomRefs="Peptidoglycans-atom73 Peptidoglycans-atom74" order="2"/> <bond id="Peptidoglycans-bond104" atomRefs="Peptidoglycans-atom93 Peptidoglycans-atom92" order="1"/> <bond id="Peptidoglycans-bond105" atomRefs="Peptidoglycans-atom95 Peptidoglycans-atom96" order="1"/> <bond id="Peptidoglycans-bond106" atomRefs="Peptidoglycans-atom118 Peptidoglycans-atom117" order="1"/> <bond id="Peptidoglycans-bond107" atomRefs="Peptidoglycans-atom120 Peptidoglycans-atom121" order="1"/> <bond id="Peptidoglycans-bond108" atomRefs="Peptidoglycans-atom121 Peptidoglycans-atom118" order="2"/> <bond id="Peptidoglycans-bond109" atomRefs="Peptidoglycans-atom120 Peptidoglycans-atom122" order="1"/> <bond id="Peptidoglycans-bond110" atomRefs="Peptidoglycans-atom96 Peptidoglycans-atom93" order="2"/> <bond id="Peptidoglycans-bond111" atomRefs="Peptidoglycans-atom123 Peptidoglycans-atom124" order="1"/> <bond id="Peptidoglycans-bond112" atomRefs="Peptidoglycans-atom95 Peptidoglycans-atom97" order="1"/> <bond id="Peptidoglycans-bond113" atomRefs="Peptidoglycans-atom81 Peptidoglycans-atom82" order="1"/> <bond id="Peptidoglycans-bond114" atomRefs="Peptidoglycans-atom98 Peptidoglycans-atom99" order="1"/> <bond id="Peptidoglycans-bond115" atomRefs="Peptidoglycans-atom82 Peptidoglycans-atom83" order="1"/> <bond id="Peptidoglycans-bond116" atomRefs="Peptidoglycans-atom123 Peptidoglycans-atom122" order="1"/> <bond id="Peptidoglycans-bond117" atomRefs="Peptidoglycans-atom125 Peptidoglycans-atom126" order="1"/> <bond id="Peptidoglycans-bond118" atomRefs="Peptidoglycans-atom126 Peptidoglycans-atom123" order="2"/> <bond id="Peptidoglycans-bond119" atomRefs="Peptidoglycans-atom83 Peptidoglycans-atom84" order="2"/> <bond id="Peptidoglycans-bond120" atomRefs="Peptidoglycans-atom83 Peptidoglycans-atom85" order="1"/> <bond id="Peptidoglycans-bond121" atomRefs="Peptidoglycans-atom84 Peptidoglycans-atom86" order="1"/> <bond id="Peptidoglycans-bond122" atomRefs="Peptidoglycans-atom98 Peptidoglycans-atom97" order="1"/> <bond id="Peptidoglycans-bond123" atomRefs="Peptidoglycans-atom100 Peptidoglycans-atom101" order="1"/> <bond id="Peptidoglycans-bond124" atomRefs="Peptidoglycans-atom101 Peptidoglycans-atom98" order="2"/> <bond id="Peptidoglycans-bond125" atomRefs="Peptidoglycans-atom100 Peptidoglycans-atom102" order="1"/> <bond id="Peptidoglycans-bond126" atomRefs="Peptidoglycans-atom73 Peptidoglycans-atom75" order="1"/> <bond id="Peptidoglycans-bond127" atomRefs="Peptidoglycans-atom103 Peptidoglycans-atom104" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(NC(C(OC1(C(C(OC(C1NC(=O)C)OP(OP(OCC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CC)C)C)C)C)C)C)C)([O-])=O)([O-])=O)CO)OC2(C(C(C(C(O2)CO)O)O)NC(=O)C)))C)=O)C)(NC(CCC(O)=O)C(=O)NC([R])C(=O)NC(C(NC(C(O)=O)C)=O)C)=O</string> </molecule> </cml>
<cml> <molecule id="Chondroitin-sulfates" title="chondroitin sulfate" formalCharge="-2" dictRef="dictChondroitin-sulfates"> <atomArray> <atom id="Chondroitin-sulfates-atom1" elementType="O" x2="-22568.0" y2="-50827.0"/> <atom id="Chondroitin-sulfates-atom2" elementType="C" x2="-29713.0" y2="-46702.0"/> <atom id="Chondroitin-sulfates-atom3" elementType="C" x2="-29713.0" y2="-38452.0"/> <atom id="Chondroitin-sulfates-atom4" elementType="C" x2="-22568.0" y2="-34327.0"/> <atom id="Chondroitin-sulfates-atom5" elementType="C" x2="-15424.0" y2="-38452.0"/> <atom id="Chondroitin-sulfates-atom6" elementType="C" x2="-15424.0" y2="-46702.0"/> <atom id="Chondroitin-sulfates-atom7" elementType="O" x2="-22568.0" y2="-22820.0"/> <atom id="Chondroitin-sulfates-atom8" elementType="C" x2="-31892.0" y2="-13845.0"/> <atom id="Chondroitin-sulfates-atom9" elementType="O" x2="-39036.0" y2="-17970.0"/> <atom id="Chondroitin-sulfates-atom10" elementType="C" x2="-46181.0" y2="-13845.0"/> <atom id="Chondroitin-sulfates-atom11" elementType="C" x2="-46181.0" y2="-5595.0"/> <atom id="Chondroitin-sulfates-atom12" elementType="C" x2="-39036.0" y2="-1470.0"/> <atom id="Chondroitin-sulfates-atom13" elementType="C" x2="-31892.0" y2="-5595.0"/> <atom id="Chondroitin-sulfates-atom14" elementType="O" x2="-8279.0" y2="-50827.0"/> <atom id="Chondroitin-sulfates-atom15" elementType="N" x2="-8279.0" y2="-34327.0"/> <atom id="Chondroitin-sulfates-atom16" elementType="O" x2="-24747.0" y2="-1470.0"/> <atom id="Chondroitin-sulfates-atom17" elementType="O" x2="-53326.0" y2="-1470.0"/> <atom id="Chondroitin-sulfates-atom18" elementType="C" x2="-53326.0" y2="-17970.0"/> <atom id="Chondroitin-sulfates-atom19" elementType="O" x2="-39036.0" y2="6780.0"/> <atom id="Chondroitin-sulfates-atom20" elementType="O" x2="-36858.0" y2="-34327.0"/> <atom id="Chondroitin-sulfates-atom21" elementType="C" x2="-36858.0" y2="-50827.0"/> <atom id="Chondroitin-sulfates-atom22" elementType="O" x2="-36858.0" y2="-59077.0"/> <atom id="Chondroitin-sulfates-atom23" elementType="O" x2="-53326.0" y2="-26220.0"/> <atom id="Chondroitin-sulfates-atom24" elementType="O" x2="-60471.0" y2="-13845.0"/> <atom id="Chondroitin-sulfates-atom25" elementType="C" x2="-8279.0" y2="-26077.0"/> <atom id="Chondroitin-sulfates-atom26" elementType="O" x2="-15424.0" y2="-21952.0"/> <atom id="Chondroitin-sulfates-atom27" elementType="C" x2="-1134.0" y2="-21952.0"/> <atom id="Chondroitin-sulfates-atom28" elementType="R1" x2="-8279.0" y2="-59077.0"/> <atom id="Chondroitin-sulfates-atom29" elementType="R2" x2="-53326.0" y2="6780.0"/> <atom id="Chondroitin-sulfates-atom30" elementType="S" x2="-16497.0" y2="-1470.0"/> <atom id="Chondroitin-sulfates-atom31" elementType="O" x2="-8247.0" y2="-1470.0" formalCharge="-1"/> <atom id="Chondroitin-sulfates-atom32" elementType="O" x2="-16497.0" y2="-9720.0"/> <atom id="Chondroitin-sulfates-atom33" elementType="O" x2="-16497.0" y2="6780.0"/> <atom id="Chondroitin-sulfates-atom34" elementType="S" x2="-45108.0" y2="-34327.0"/> <atom id="Chondroitin-sulfates-atom35" elementType="O" x2="-53358.0" y2="-34327.0" formalCharge="-1"/> <atom id="Chondroitin-sulfates-atom36" elementType="O" x2="-45108.0" y2="-42577.0"/> <atom id="Chondroitin-sulfates-atom37" elementType="O" x2="-45108.0" y2="-26077.0"/> </atomArray> <bondArray> <bond id="Chondroitin-sulfates-bond1" atomRefs="Chondroitin-sulfates-atom1 Chondroitin-sulfates-atom2" order="1"/> <bond id="Chondroitin-sulfates-bond2" atomRefs="Chondroitin-sulfates-atom2 Chondroitin-sulfates-atom3" order="1"/> <bond id="Chondroitin-sulfates-bond3" atomRefs="Chondroitin-sulfates-atom3 Chondroitin-sulfates-atom4" order="1"/> <bond id="Chondroitin-sulfates-bond4" atomRefs="Chondroitin-sulfates-atom4 Chondroitin-sulfates-atom5" order="1"/> <bond id="Chondroitin-sulfates-bond5" atomRefs="Chondroitin-sulfates-atom5 Chondroitin-sulfates-atom6" order="1"/> <bond id="Chondroitin-sulfates-bond6" atomRefs="Chondroitin-sulfates-atom1 Chondroitin-sulfates-atom6" order="1"/> <bond id="Chondroitin-sulfates-bond7" atomRefs="Chondroitin-sulfates-atom4 Chondroitin-sulfates-atom7" order="1"/> <bond id="Chondroitin-sulfates-bond8" atomRefs="Chondroitin-sulfates-atom8 Chondroitin-sulfates-atom7" order="1"/> <bond id="Chondroitin-sulfates-bond9" atomRefs="Chondroitin-sulfates-atom13 Chondroitin-sulfates-atom8" order="1"/> <bond id="Chondroitin-sulfates-bond10" atomRefs="Chondroitin-sulfates-atom9 Chondroitin-sulfates-atom8" order="1"/> <bond id="Chondroitin-sulfates-bond11" atomRefs="Chondroitin-sulfates-atom9 Chondroitin-sulfates-atom10" order="1"/> <bond id="Chondroitin-sulfates-bond12" atomRefs="Chondroitin-sulfates-atom10 Chondroitin-sulfates-atom11" order="1"/> <bond id="Chondroitin-sulfates-bond13" atomRefs="Chondroitin-sulfates-atom11 Chondroitin-sulfates-atom12" order="1"/> <bond id="Chondroitin-sulfates-bond14" atomRefs="Chondroitin-sulfates-atom12 Chondroitin-sulfates-atom13" order="1"/> <bond id="Chondroitin-sulfates-bond15" atomRefs="Chondroitin-sulfates-atom6 Chondroitin-sulfates-atom14" order="1"/> <bond id="Chondroitin-sulfates-bond16" atomRefs="Chondroitin-sulfates-atom5 Chondroitin-sulfates-atom15" order="1"/> <bond id="Chondroitin-sulfates-bond17" atomRefs="Chondroitin-sulfates-atom13 Chondroitin-sulfates-atom16" order="1"/> <bond id="Chondroitin-sulfates-bond18" atomRefs="Chondroitin-sulfates-atom11 Chondroitin-sulfates-atom17" order="1"/> <bond id="Chondroitin-sulfates-bond19" atomRefs="Chondroitin-sulfates-atom10 Chondroitin-sulfates-atom18" order="1"/> <bond id="Chondroitin-sulfates-bond20" atomRefs="Chondroitin-sulfates-atom12 Chondroitin-sulfates-atom19" order="1"/> <bond id="Chondroitin-sulfates-bond21" atomRefs="Chondroitin-sulfates-atom3 Chondroitin-sulfates-atom20" order="1"/> <bond id="Chondroitin-sulfates-bond22" atomRefs="Chondroitin-sulfates-atom2 Chondroitin-sulfates-atom21" order="1"/> <bond id="Chondroitin-sulfates-bond23" atomRefs="Chondroitin-sulfates-atom21 Chondroitin-sulfates-atom22" order="1"/> <bond id="Chondroitin-sulfates-bond24" atomRefs="Chondroitin-sulfates-atom18 Chondroitin-sulfates-atom23" order="2"/> <bond id="Chondroitin-sulfates-bond25" atomRefs="Chondroitin-sulfates-atom18 Chondroitin-sulfates-atom24" order="1"/> <bond id="Chondroitin-sulfates-bond26" atomRefs="Chondroitin-sulfates-atom15 Chondroitin-sulfates-atom25" order="1"/> <bond id="Chondroitin-sulfates-bond27" atomRefs="Chondroitin-sulfates-atom25 Chondroitin-sulfates-atom26" order="2"/> <bond id="Chondroitin-sulfates-bond28" atomRefs="Chondroitin-sulfates-atom25 Chondroitin-sulfates-atom27" order="1"/> <bond id="Chondroitin-sulfates-bond29" atomRefs="Chondroitin-sulfates-atom14 Chondroitin-sulfates-atom28" order="1"/> <bond id="Chondroitin-sulfates-bond30" atomRefs="Chondroitin-sulfates-atom17 Chondroitin-sulfates-atom29" order="1"/> <bond id="Chondroitin-sulfates-bond31" atomRefs="Chondroitin-sulfates-atom16 Chondroitin-sulfates-atom30" order="1"/> <bond id="Chondroitin-sulfates-bond32" atomRefs="Chondroitin-sulfates-atom30 Chondroitin-sulfates-atom31" order="1"/> <bond id="Chondroitin-sulfates-bond33" atomRefs="Chondroitin-sulfates-atom30 Chondroitin-sulfates-atom32" order="2"/> <bond id="Chondroitin-sulfates-bond34" atomRefs="Chondroitin-sulfates-atom30 Chondroitin-sulfates-atom33" order="2"/> <bond id="Chondroitin-sulfates-bond35" atomRefs="Chondroitin-sulfates-atom20 Chondroitin-sulfates-atom34" order="1"/> <bond id="Chondroitin-sulfates-bond36" atomRefs="Chondroitin-sulfates-atom34 Chondroitin-sulfates-atom35" order="1"/> <bond id="Chondroitin-sulfates-bond37" atomRefs="Chondroitin-sulfates-atom34 Chondroitin-sulfates-atom36" order="2"/> <bond id="Chondroitin-sulfates-bond38" atomRefs="Chondroitin-sulfates-atom34 Chondroitin-sulfates-atom37" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)(=O)C1(C(O[R2])C(O)C(OS(=O)(=O)[O-])C(O1)OC2(C(NC(C)=O)C(O[R1])OC(CO)C(OS(=O)(=O)[O-])2))</string> </molecule> </cml>
<cml> <molecule id="S-GERANYLGERANYL-PROTEIN" title="a S-geranylgeranyl protein" formalCharge="0"> <atomArray> <atom id="S-GERANYLGERANYL-PROTEIN-atom1" elementType="C" x2="-40465.0" y2="-80930.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom2" elementType="C" x2="-60000.0" y2="-80698.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom3" elementType="O" x2="89767.0" y2="-62558.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom4" elementType="C" x2="-50000.0" y2="-63256.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom5" elementType="C" x2="49070.0" y2="-75116.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom6" elementType="C" x2="-698.0" y2="-81628.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom7" elementType="Protein" x2="89535.0" y2="-100000.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom8" elementType="C" x2="89767.0" y2="-74186.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom9" elementType="C" x2="-10465.0" y2="-76047.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom10" elementType="C" x2="-10465.0" y2="-63953.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom11" elementType="C" x2="9535.0" y2="-76047.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom12" elementType="Protein" x2="99767.0" y2="-79767.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom13" elementType="C" x2="38837.0" y2="-81628.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom14" elementType="C" x2="-50000.0" y2="-75349.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom15" elementType="C" x2="-30465.0" y2="-75349.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom16" elementType="C" x2="29070.0" y2="-63953.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom17" elementType="C" x2="69535.0" y2="-74186.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom18" elementType="C" x2="-89070.0" y2="-73721.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom19" elementType="C" x2="-69535.0" y2="-74651.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom20" elementType="S" x2="59535.0" y2="-79767.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom21" elementType="C" x2="-79302.0" y2="-80000.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom22" elementType="C" x2="-100000.0" y2="-79302.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom23" elementType="C" x2="19070.0" y2="-81628.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom24" elementType="N" x2="79767.0" y2="-91395.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom25" elementType="C" x2="29070.0" y2="-76047.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom26" elementType="C" x2="-20698.0" y2="-81628.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom27" elementType="C" x2="-89070.0" y2="-61395.0"/> <atom id="S-GERANYLGERANYL-PROTEIN-atom28" elementType="C" x2="79767.0" y2="-79767.0"/> </atomArray> <bondArray> <bond id="S-GERANYLGERANYL-PROTEIN-bond1" atomRefs="S-GERANYLGERANYL-PROTEIN-atom28 S-GERANYLGERANYL-PROTEIN-atom8" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond2" atomRefs="S-GERANYLGERANYL-PROTEIN-atom28 S-GERANYLGERANYL-PROTEIN-atom24" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond3" atomRefs="S-GERANYLGERANYL-PROTEIN-atom27 S-GERANYLGERANYL-PROTEIN-atom18" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond4" atomRefs="S-GERANYLGERANYL-PROTEIN-atom26 S-GERANYLGERANYL-PROTEIN-atom9" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond5" atomRefs="S-GERANYLGERANYL-PROTEIN-atom24 S-GERANYLGERANYL-PROTEIN-atom7" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond6" atomRefs="S-GERANYLGERANYL-PROTEIN-atom23 S-GERANYLGERANYL-PROTEIN-atom25" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond7" atomRefs="S-GERANYLGERANYL-PROTEIN-atom22 S-GERANYLGERANYL-PROTEIN-atom18" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond8" atomRefs="S-GERANYLGERANYL-PROTEIN-atom21 S-GERANYLGERANYL-PROTEIN-atom19" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond9" atomRefs="S-GERANYLGERANYL-PROTEIN-atom21 S-GERANYLGERANYL-PROTEIN-atom18" order="2"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond10" atomRefs="S-GERANYLGERANYL-PROTEIN-atom20 S-GERANYLGERANYL-PROTEIN-atom17" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond11" atomRefs="S-GERANYLGERANYL-PROTEIN-atom19 S-GERANYLGERANYL-PROTEIN-atom2" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond12" atomRefs="S-GERANYLGERANYL-PROTEIN-atom17 S-GERANYLGERANYL-PROTEIN-atom28" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond13" atomRefs="S-GERANYLGERANYL-PROTEIN-atom16 S-GERANYLGERANYL-PROTEIN-atom25" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond14" atomRefs="S-GERANYLGERANYL-PROTEIN-atom15 S-GERANYLGERANYL-PROTEIN-atom26" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond15" atomRefs="S-GERANYLGERANYL-PROTEIN-atom13 S-GERANYLGERANYL-PROTEIN-atom5" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond16" atomRefs="S-GERANYLGERANYL-PROTEIN-atom13 S-GERANYLGERANYL-PROTEIN-atom25" order="2"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond17" atomRefs="S-GERANYLGERANYL-PROTEIN-atom11 S-GERANYLGERANYL-PROTEIN-atom23" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond18" atomRefs="S-GERANYLGERANYL-PROTEIN-atom10 S-GERANYLGERANYL-PROTEIN-atom9" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond19" atomRefs="S-GERANYLGERANYL-PROTEIN-atom8 S-GERANYLGERANYL-PROTEIN-atom12" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond20" atomRefs="S-GERANYLGERANYL-PROTEIN-atom8 S-GERANYLGERANYL-PROTEIN-atom3" order="2"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond21" atomRefs="S-GERANYLGERANYL-PROTEIN-atom6 S-GERANYLGERANYL-PROTEIN-atom11" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond22" atomRefs="S-GERANYLGERANYL-PROTEIN-atom6 S-GERANYLGERANYL-PROTEIN-atom9" order="2"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond23" atomRefs="S-GERANYLGERANYL-PROTEIN-atom5 S-GERANYLGERANYL-PROTEIN-atom20" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond24" atomRefs="S-GERANYLGERANYL-PROTEIN-atom4 S-GERANYLGERANYL-PROTEIN-atom14" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond25" atomRefs="S-GERANYLGERANYL-PROTEIN-atom2 S-GERANYLGERANYL-PROTEIN-atom14" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond26" atomRefs="S-GERANYLGERANYL-PROTEIN-atom1 S-GERANYLGERANYL-PROTEIN-atom15" order="1"/> <bond id="S-GERANYLGERANYL-PROTEIN-bond27" atomRefs="S-GERANYLGERANYL-PROTEIN-atom1 S-GERANYLGERANYL-PROTEIN-atom14" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">CC(=CCCC(=CCCC(=CCSCC(N[Protein])C(=O)[Protein])C)C)CCC=C(C)C</string> </molecule> </cml>
<cml> <molecule id="KERATAN" title="a keratan" formalCharge="0" dictRef="dictKERATAN"> <atomArray> <atom id="KERATAN-atom1" elementType="O" x2="212140.0" y2="-232770.0"/> <atom id="KERATAN-atom2" elementType="C" x2="140700.0" y2="-191520.0"/> <atom id="KERATAN-atom3" elementType="C" x2="140700.0" y2="-109020.0"/> <atom id="KERATAN-atom4" elementType="C" x2="212140.0" y2="-67770.0"/> <atom id="KERATAN-atom5" elementType="C" x2="283590.0" y2="-109020.0"/> <atom id="KERATAN-atom6" elementType="C" x2="283590.0" y2="-191520.0"/> <atom id="KERATAN-atom7" elementType="O" x2="-29460.0" y2="-61880.0"/> <atom id="KERATAN-atom8" elementType="C" x2="-100910.0" y2="-20630.0"/> <atom id="KERATAN-atom9" elementType="C" x2="-100910.0" y2="61880.0"/> <atom id="KERATAN-atom10" elementType="C" x2="-29460.0" y2="103130.0"/> <atom id="KERATAN-atom11" elementType="C" x2="41980.0" y2="61880.0"/> <atom id="KERATAN-atom12" elementType="C" x2="41980.0" y2="-20630.0"/> <atom id="KERATAN-atom13" elementType="O" x2="-303480.0" y2="109020.0"/> <atom id="KERATAN-atom14" elementType="C" x2="-374930.0" y2="150270.0"/> <atom id="KERATAN-atom15" elementType="C" x2="-374930.0" y2="232770.0"/> <atom id="KERATAN-atom16" elementType="C" x2="-303480.0" y2="274020.0"/> <atom id="KERATAN-atom17" elementType="C" x2="-232040.0" y2="232770.0"/> <atom id="KERATAN-atom18" elementType="C" x2="-232040.0" y2="150270.0"/> <atom id="KERATAN-atom19" elementType="O" x2="355040.0" y2="-232770.0"/> <atom id="KERATAN-atom20" elementType="R1" x2="426480.0" y2="-274020.0"/> <atom id="KERATAN-atom21" elementType="O" x2="341930.0" y2="-50680.0"/> <atom id="KERATAN-atom22" elementType="O" x2="212140.0" y2="14730.0"/> <atom id="KERATAN-atom23" elementType="O" x2="81030.0" y2="-76610.0"/> <atom id="KERATAN-atom24" elementType="C" x2="69250.0" y2="-232770.0"/> <atom id="KERATAN-atom25" elementType="O" x2="-2200.0" y2="-191520.0"/> <atom id="KERATAN-atom26" elementType="C" x2="-172360.0" y2="-61880.0"/> <atom id="KERATAN-atom27" elementType="O" x2="-243810.0" y2="-20630.0"/> <atom id="KERATAN-atom28" elementType="O" x2="-159250.0" y2="120210.0"/> <atom id="KERATAN-atom29" elementType="O" x2="-160590.0" y2="274020.0"/> <atom id="KERATAN-atom30" elementType="O" x2="-303480.0" y2="356520.0"/> <atom id="KERATAN-atom31" elementType="O" x2="-446380.0" y2="274020.0"/> <atom id="KERATAN-atom32" elementType="C" x2="-445050.0" y2="94880.0"/> <atom id="KERATAN-atom33" elementType="R2" x2="-517820.0" y2="315270.0"/> <atom id="KERATAN-atom34" elementType="O" x2="-29460.0" y2="185630.0"/> <atom id="KERATAN-atom35" elementType="N" x2="113430.0" y2="103130.0"/> <atom id="KERATAN-atom36" elementType="C" x2="113430.0" y2="185630.0"/> <atom id="KERATAN-atom37" elementType="O" x2="184880.0" y2="226880.0"/> <atom id="KERATAN-atom38" elementType="C" x2="41980.0" y2="226880.0"/> <atom id="KERATAN-atom39" elementType="O" x2="-527690.0" y2="142750.0"/> </atomArray> <bondArray> <bond id="KERATAN-bond1" atomRefs="KERATAN-atom1 KERATAN-atom2" order="1"/> <bond id="KERATAN-bond2" atomRefs="KERATAN-atom2 KERATAN-atom3" order="1"/> <bond id="KERATAN-bond3" atomRefs="KERATAN-atom3 KERATAN-atom4" order="1"/> <bond id="KERATAN-bond4" atomRefs="KERATAN-atom4 KERATAN-atom5" order="1"/> <bond id="KERATAN-bond5" atomRefs="KERATAN-atom5 KERATAN-atom6" order="1"/> <bond id="KERATAN-bond6" atomRefs="KERATAN-atom1 KERATAN-atom6" order="1"/> <bond id="KERATAN-bond7" atomRefs="KERATAN-atom7 KERATAN-atom8" order="1"/> <bond id="KERATAN-bond8" atomRefs="KERATAN-atom8 KERATAN-atom9" order="1"/> <bond id="KERATAN-bond9" atomRefs="KERATAN-atom9 KERATAN-atom10" order="1"/> <bond id="KERATAN-bond10" atomRefs="KERATAN-atom10 KERATAN-atom11" order="1"/> <bond id="KERATAN-bond11" atomRefs="KERATAN-atom11 KERATAN-atom12" order="1"/> <bond id="KERATAN-bond12" atomRefs="KERATAN-atom7 KERATAN-atom12" order="1"/> <bond id="KERATAN-bond13" atomRefs="KERATAN-atom13 KERATAN-atom14" order="1"/> <bond id="KERATAN-bond14" atomRefs="KERATAN-atom14 KERATAN-atom15" order="1"/> <bond id="KERATAN-bond15" atomRefs="KERATAN-atom15 KERATAN-atom16" order="1"/> <bond id="KERATAN-bond16" atomRefs="KERATAN-atom16 KERATAN-atom17" order="1"/> <bond id="KERATAN-bond17" atomRefs="KERATAN-atom17 KERATAN-atom18" order="1"/> <bond id="KERATAN-bond18" atomRefs="KERATAN-atom13 KERATAN-atom18" order="1"/> <bond id="KERATAN-bond19" atomRefs="KERATAN-atom6 KERATAN-atom19" order="1"/> <bond id="KERATAN-bond20" atomRefs="KERATAN-atom19 KERATAN-atom20" order="1"/> <bond id="KERATAN-bond21" atomRefs="KERATAN-atom5 KERATAN-atom21" order="1"/> <bond id="KERATAN-bond22" atomRefs="KERATAN-atom4 KERATAN-atom22" order="1"/> <bond id="KERATAN-bond23" atomRefs="KERATAN-atom3 KERATAN-atom23" order="1"/> <bond id="KERATAN-bond24" atomRefs="KERATAN-atom12 KERATAN-atom23" order="1"/> <bond id="KERATAN-bond25" atomRefs="KERATAN-atom2 KERATAN-atom24" order="1"/> <bond id="KERATAN-bond26" atomRefs="KERATAN-atom24 KERATAN-atom25" order="1"/> <bond id="KERATAN-bond27" atomRefs="KERATAN-atom8 KERATAN-atom26" order="1"/> <bond id="KERATAN-bond28" atomRefs="KERATAN-atom26 KERATAN-atom27" order="1"/> <bond id="KERATAN-bond29" atomRefs="KERATAN-atom9 KERATAN-atom28" order="1"/> <bond id="KERATAN-bond30" atomRefs="KERATAN-atom18 KERATAN-atom28" order="1"/> <bond id="KERATAN-bond31" atomRefs="KERATAN-atom17 KERATAN-atom29" order="1"/> <bond id="KERATAN-bond32" atomRefs="KERATAN-atom16 KERATAN-atom30" order="1"/> <bond id="KERATAN-bond33" atomRefs="KERATAN-atom15 KERATAN-atom31" order="1"/> <bond id="KERATAN-bond34" atomRefs="KERATAN-atom14 KERATAN-atom32" order="1"/> <bond id="KERATAN-bond35" atomRefs="KERATAN-atom31 KERATAN-atom33" order="1"/> <bond id="KERATAN-bond36" atomRefs="KERATAN-atom10 KERATAN-atom34" order="1"/> <bond id="KERATAN-bond37" atomRefs="KERATAN-atom11 KERATAN-atom35" order="1"/> <bond id="KERATAN-bond38" atomRefs="KERATAN-atom35 KERATAN-atom36" order="1"/> <bond id="KERATAN-bond39" atomRefs="KERATAN-atom36 KERATAN-atom37" order="2"/> <bond id="KERATAN-bond40" atomRefs="KERATAN-atom36 KERATAN-atom38" order="1"/> <bond id="KERATAN-bond41" atomRefs="KERATAN-atom32 KERATAN-atom39" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C3(C(OC2(OC(CO)C(OC1(OC(CO)C(O[R2])C(O)C(O)1))C(O)C(NC(C)=O)2))C(O)C(O)C(O[R1])O3)</string> </molecule> </cml>
<atom id="4-IMIDAZOLONE-5-PROPIONATE-atom1" elementType="N" x2="1751.0" y2="2695.0"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom2" elementType="C" x2="1751.0" y2="1870.0"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom3" elementType="N" x2="3176.0" y2="1870.0"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom4" elementType="C" x2="3176.0" y2="2695.0" formalCharge="-1"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom5" elementType="C" x2="2461.0" y2="3108.0"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom6" elementType="O" x2="2460.0" y2="3932.0"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom7" elementType="C" x2="3890.0" y2="3108.0"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom8" elementType="C" x2="4605.0" y2="2695.0"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom9" elementType="C" x2="5318.0" y2="3108.0"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom10" elementType="O" x2="5318.0" y2="3932.0" formalCharge="-1"/> <atom id="4-IMIDAZOLONE-5-PROPIONATE-atom11" elementType="O" x2="6034.0" y2="2695.0"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond1" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom9 4-IMIDAZOLONE-5-PROPIONATE-atom11" order="2"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond2" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom9 4-IMIDAZOLONE-5-PROPIONATE-atom10" order="1"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond3" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom8 4-IMIDAZOLONE-5-PROPIONATE-atom9" order="1"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond4" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom7 4-IMIDAZOLONE-5-PROPIONATE-atom8" order="1"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond5" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom4 4-IMIDAZOLONE-5-PROPIONATE-atom7" order="1"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond6" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom5 4-IMIDAZOLONE-5-PROPIONATE-atom6" order="2"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond7" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom2 4-IMIDAZOLONE-5-PROPIONATE-atom3" order="1"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond8" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom5 4-IMIDAZOLONE-5-PROPIONATE-atom1" order="1"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond9" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom4 4-IMIDAZOLONE-5-PROPIONATE-atom5" order="1"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond10" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom3 4-IMIDAZOLONE-5-PROPIONATE-atom4" order="1"/> <bond id="4-IMIDAZOLONE-5-PROPIONATE-bond11" atomRefs="4-IMIDAZOLONE-5-PROPIONATE-atom1 4-IMIDAZOLONE-5-PROPIONATE-atom2" order="2"/> <formula concise="H 6 O 3 C 6 N 2"/> 154.125 C1(=NC([C-](N1)CCC([O-])=O)=O)
<cml> <molecule id="Fatty-Aldehydes" title="a fatty aldehyde" formalCharge="0"> <atomArray> <atom id="Fatty-Aldehydes-atom1" elementType="H" x2="0.0" y2="-3117.0"/> <atom id="Fatty-Aldehydes-atom2" elementType="O" x2="5230.0" y2="-15231.0"/> <atom id="Fatty-Aldehydes-atom3" elementType="C" x2="18686.0" y2="-1572.0"/> <atom id="Fatty-Aldehydes-atom4" elementType="C" x2="10587.0" y2="0.0"/> <atom id="Fatty-Aldehydes-atom5" elementType="C" x2="5176.0" y2="-6227.0"/> <atom id="Fatty-Aldehydes-atom6" elementType="R" x2="24519.0" y2="4261.0"/> </atomArray> <bondArray> <bond id="Fatty-Aldehydes-bond1" atomRefs="Fatty-Aldehydes-atom4 Fatty-Aldehydes-atom5" order="1"/> <bond id="Fatty-Aldehydes-bond2" atomRefs="Fatty-Aldehydes-atom3 Fatty-Aldehydes-atom4" order="1"/> <bond id="Fatty-Aldehydes-bond3" atomRefs="Fatty-Aldehydes-atom2 Fatty-Aldehydes-atom5" order="2"/> <bond id="Fatty-Aldehydes-bond4" atomRefs="Fatty-Aldehydes-atom1 Fatty-Aldehydes-atom5" order="1"/> <bond id="Fatty-Aldehydes-bond5" atomRefs="Fatty-Aldehydes-atom3 Fatty-Aldehydes-atom6" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])C[CH]=O</string> </molecule> </cml>
<atom id="ISOGLUTAMINE-atom1" elementType="O" x2="37934.0" y2="-18562.0"/> <atom id="ISOGLUTAMINE-atom2" elementType="O" x2="30790.0" y2="18562.0"/> <atom id="ISOGLUTAMINE-atom3" elementType="N" x2="23644.0" y2="-10313.0" formalCharge="1"/> <atom id="ISOGLUTAMINE-atom4" elementType="N" x2="45079.0" y2="-6188.0"/> <atom id="ISOGLUTAMINE-atom5" elementType="C" x2="30790.0" y2="2063.0"/> <atom id="ISOGLUTAMINE-atom6" elementType="C" x2="30790.0" y2="-6188.0"/> <atom id="ISOGLUTAMINE-atom7" elementType="C" x2="23644.0" y2="6188.0"/> <atom id="ISOGLUTAMINE-atom8" elementType="C" x2="37934.0" y2="-10313.0"/> <atom id="ISOGLUTAMINE-atom9" elementType="C" x2="23644.0" y2="14438.0"/> <atom id="ISOGLUTAMINE-atom10" elementType="O" x2="16499.0" y2="18562.0" formalCharge="-1"/> <bond id="ISOGLUTAMINE-bond1" atomRefs="ISOGLUTAMINE-atom1 ISOGLUTAMINE-atom8" order="2"/> <bond id="ISOGLUTAMINE-bond2" atomRefs="ISOGLUTAMINE-atom2 ISOGLUTAMINE-atom9" order="2"/> <bond id="ISOGLUTAMINE-bond3" atomRefs="ISOGLUTAMINE-atom6 ISOGLUTAMINE-atom3" order="1"/> <bond id="ISOGLUTAMINE-bond4" atomRefs="ISOGLUTAMINE-atom4 ISOGLUTAMINE-atom8" order="1"/> <bond id="ISOGLUTAMINE-bond5" atomRefs="ISOGLUTAMINE-atom5 ISOGLUTAMINE-atom6" order="1"/> <bond id="ISOGLUTAMINE-bond6" atomRefs="ISOGLUTAMINE-atom5 ISOGLUTAMINE-atom7" order="1"/> <bond id="ISOGLUTAMINE-bond7" atomRefs="ISOGLUTAMINE-atom6 ISOGLUTAMINE-atom8" order="1"/> <bond id="ISOGLUTAMINE-bond8" atomRefs="ISOGLUTAMINE-atom7 ISOGLUTAMINE-atom9" order="1"/> <bond id="ISOGLUTAMINE-bond9" atomRefs="ISOGLUTAMINE-atom9 ISOGLUTAMINE-atom10" order="1"/> <formula concise="H 10 C 5 N 2 O 3"/> 146.146 C(CC([O-])=O)C(C(N)=O)[N+]
<atom id="HEME_D-atom1" elementType="C" x2="96991.0" y2="4599.0"/> <atom id="HEME_D-atom2" elementType="C" x2="40447.0" y2="-25810.0"/> <atom id="HEME_D-atom3" elementType="C" x2="40322.0" y2="5204.0"/> <atom id="HEME_D-atom4" elementType="C" x2="84369.0" y2="-39475.0"/> <atom id="HEME_D-atom5" elementType="C" x2="45154.0" y2="-41421.0"/> <atom id="HEME_D-atom6" elementType="C" x2="100406.0" y2="-34385.0"/> <atom id="HEME_D-atom7" elementType="C" x2="89086.0" y2="-11240.0"/> <atom id="HEME_D-atom8" elementType="C" x2="48544.0" y2="-10164.0"/> <atom id="HEME_D-atom9" elementType="C" x2="68581.0" y2="9378.0"/> <atom id="HEME_D-atom10" elementType="C" x2="69047.0" y2="-30784.0"/> <atom id="HEME_D-atom11" elementType="C" x2="84316.0" y2="17381.0"/> <atom id="HEME_D-atom12" elementType="C" x2="53260.0" y2="18069.0"/> <atom id="HEME_D-atom13" elementType="C" x2="92106.0" y2="20356.0"/> <atom id="HEME_D-atom14" elementType="C" x2="45551.0" y2="21251.0"/> <atom id="HEME_D-atom15" elementType="C" x2="52991.0" y2="-38572.0"/> <atom id="HEME_D-atom16" elementType="C" x2="97302.0" y2="-26642.0"/> <atom id="HEME_D-atom17" elementType="C" x2="88742.0" y2="3368.0"/> <atom id="HEME_D-atom18" elementType="C" x2="48695.0" y2="-24579.0"/> <atom id="HEME_D-atom19" elementType="C" x2="84887.0" y2="-3926.0"/> <atom id="HEME_D-atom20" elementType="C" x2="52551.0" y2="-17286.0"/> <atom id="HEME_D-atom21" elementType="C" x2="75873.0" y2="5524.0"/> <atom id="HEME_D-atom22" elementType="C" x2="61755.0" y2="-26929.0"/> <atom id="HEME_D-atom23" elementType="C" x2="52591.0" y2="-3064.0"/> <atom id="HEME_D-atom24" elementType="C" x2="76157.0" y2="-27152.0"/> <atom id="HEME_D-atom25" elementType="C" x2="61460.0" y2="5757.0"/> <atom id="HEME_D-atom26" elementType="C" x2="85222.0" y2="-18523.0"/> <atom id="HEME_D-atom27" elementType="C" x2="82996.0" y2="9146.0"/> <atom id="HEME_D-atom28" elementType="C" x2="54441.0" y2="-30359.0"/> <atom id="HEME_D-atom29" elementType="C" x2="83269.0" y2="-31209.0"/> <atom id="HEME_D-atom30" elementType="C" x2="89046.0" y2="-25460.0"/> <atom id="HEME_D-atom31" elementType="C" x2="93426.0" y2="28592.0"/> <atom id="HEME_D-atom32" elementType="C" x2="44451.0" y2="29519.0"/> <atom id="HEME_D-atom33" elementType="N" x2="76814.0" y2="-2747.0"/> <atom id="HEME_D-atom34" elementType="N" x2="60815.0" y2="-18273.0"/> <atom id="HEME_D-atom35" elementType="N" x2="60281.0" y2="-1930.0"/> <atom id="HEME_D-atom36" elementType="N" x2="77528.0" y2="-19274.0"/> <atom id="HEME_D-atom37" elementType="O" x2="36742.0" y2="32700.0" formalCharge="-1"/> <atom id="HEME_D-atom38" elementType="O" x2="86953.0" y2="33852.0"/> <atom id="HEME_D-atom39" elementType="O" x2="51061.0" y2="34606.0"/> <atom id="HEME_D-atom40" elementType="O" x2="101216.0" y2="31567.0" formalCharge="-1"/> <atom id="HEME_D-atom41" elementType="FE" x2="69064.0" y2="-10625.0"/> <atom id="HEME_D-atom42" elementType="C" x2="48582.0" y2="4058.0"/> <atom id="HEME_D-atom43" elementType="C" x2="54361.0" y2="9803.0"/> <atom id="HEME_D-atom44" elementType="O" x2="42748.0" y2="-1776.0"/> <atom id="HEME_D-atom45" elementType="O" x2="46392.0" y2="11938.0"/> <bond id="HEME_D-bond1" atomRefs="HEME_D-atom43 HEME_D-atom45" order="1"/> <bond id="HEME_D-bond2" atomRefs="HEME_D-atom42 HEME_D-atom44" order="1"/> <bond id="HEME_D-bond3" atomRefs="HEME_D-atom1 HEME_D-atom17" order="1"/> <bond id="HEME_D-bond4" atomRefs="HEME_D-atom2 HEME_D-atom18" order="1"/> <bond id="HEME_D-bond5" atomRefs="HEME_D-atom3 HEME_D-atom42" order="1"/> <bond id="HEME_D-bond6" atomRefs="HEME_D-atom4 HEME_D-atom29" order="1"/> <bond id="HEME_D-bond7" atomRefs="HEME_D-atom5 HEME_D-atom15" order="2"/> <bond id="HEME_D-bond8" atomRefs="HEME_D-atom6 HEME_D-atom16" order="2"/> <bond id="HEME_D-bond9" atomRefs="HEME_D-atom7 HEME_D-atom19" order="1"/> <bond id="HEME_D-bond10" atomRefs="HEME_D-atom7 HEME_D-atom26" order="2"/> <bond id="HEME_D-bond11" atomRefs="HEME_D-atom8 HEME_D-atom20" order="2"/> <bond id="HEME_D-bond12" atomRefs="HEME_D-atom8 HEME_D-atom23" order="1"/> <bond id="HEME_D-bond13" atomRefs="HEME_D-atom9 HEME_D-atom21" order="1"/> <bond id="HEME_D-bond14" atomRefs="HEME_D-atom9 HEME_D-atom25" order="2"/> <bond id="HEME_D-bond15" atomRefs="HEME_D-atom10 HEME_D-atom22" order="2"/> <bond id="HEME_D-bond16" atomRefs="HEME_D-atom10 HEME_D-atom24" order="1"/> <bond id="HEME_D-bond17" atomRefs="HEME_D-atom11 HEME_D-atom13" order="1"/> <bond id="HEME_D-bond18" atomRefs="HEME_D-atom11 HEME_D-atom27" order="1"/> <bond id="HEME_D-bond19" atomRefs="HEME_D-atom12 HEME_D-atom14" order="1"/> <bond id="HEME_D-bond20" atomRefs="HEME_D-atom12 HEME_D-atom43" order="1"/> <bond id="HEME_D-bond21" atomRefs="HEME_D-atom13 HEME_D-atom31" order="1"/> <bond id="HEME_D-bond22" atomRefs="HEME_D-atom14 HEME_D-atom32" order="1"/> <bond id="HEME_D-bond23" atomRefs="HEME_D-atom15 HEME_D-atom28" order="1"/> <bond id="HEME_D-bond24" atomRefs="HEME_D-atom16 HEME_D-atom30" order="1"/> <bond id="HEME_D-bond25" atomRefs="HEME_D-atom19 HEME_D-atom17" order="2"/> <bond id="HEME_D-bond26" atomRefs="HEME_D-atom17 HEME_D-atom27" order="1"/> <bond id="HEME_D-bond27" atomRefs="HEME_D-atom20 HEME_D-atom18" order="1"/> <bond id="HEME_D-bond28" atomRefs="HEME_D-atom18 HEME_D-atom28" order="2"/> <bond id="HEME_D-bond29" atomRefs="HEME_D-atom33 HEME_D-atom19" order="1"/> <bond id="HEME_D-bond30" atomRefs="HEME_D-atom34 HEME_D-atom20" order="1"/> <bond id="HEME_D-bond31" atomRefs="HEME_D-atom27 HEME_D-atom21" order="2"/> <bond id="HEME_D-bond32" atomRefs="HEME_D-atom21 HEME_D-atom33" order="1"/> <bond id="HEME_D-bond33" atomRefs="HEME_D-atom28 HEME_D-atom22" order="1"/> <bond id="HEME_D-bond34" atomRefs="HEME_D-atom22 HEME_D-atom34" order="1"/> <bond id="HEME_D-bond35" atomRefs="HEME_D-atom23 HEME_D-atom42" order="1"/> <bond id="HEME_D-bond36" atomRefs="HEME_D-atom23 HEME_D-atom35" order="2"/> <bond id="HEME_D-bond37" atomRefs="HEME_D-atom24 HEME_D-atom29" order="1"/> <bond id="HEME_D-bond38" atomRefs="HEME_D-atom24 HEME_D-atom36" order="2"/> <bond id="HEME_D-bond39" atomRefs="HEME_D-atom25 HEME_D-atom43" order="1"/> <bond id="HEME_D-bond40" atomRefs="HEME_D-atom25 HEME_D-atom35" order="1"/> <bond id="HEME_D-bond41" atomRefs="HEME_D-atom26 HEME_D-atom30" order="1"/> <bond id="HEME_D-bond42" atomRefs="HEME_D-atom26 HEME_D-atom36" order="1"/> <bond id="HEME_D-bond43" atomRefs="HEME_D-atom42 HEME_D-atom43" order="1"/> <bond id="HEME_D-bond44" atomRefs="HEME_D-atom29 HEME_D-atom30" order="2"/> <bond id="HEME_D-bond45" atomRefs="HEME_D-atom31 HEME_D-atom40" order="1"/> <bond id="HEME_D-bond46" atomRefs="HEME_D-atom31 HEME_D-atom38" order="2"/> <bond id="HEME_D-bond47" atomRefs="HEME_D-atom32 HEME_D-atom37" order="1"/> <bond id="HEME_D-bond48" atomRefs="HEME_D-atom32 HEME_D-atom39" order="2"/> <bond id="HEME_D-bond49" atomRefs="HEME_D-atom34 HEME_D-atom41" order="1"/> <bond id="HEME_D-bond50" atomRefs="HEME_D-atom41 HEME_D-atom36" order="COORDINATION"/> <bond id="HEME_D-bond51" atomRefs="HEME_D-atom41 HEME_D-atom33" order="1"/> <bond id="HEME_D-bond52" atomRefs="HEME_D-atom41 HEME_D-atom35" order="COORDINATION"/> <formula concise="H 32 FE 1 O 6 N 4 C 34"/> 648.497 CC7(C(=C8(N6([Fe]24(N1(C(C(C(C=1C=C3(N2C(C(=C3C)C=C)=CC5(=N4C(C(=C5C)C=C)=CC6=7)))(C)O)(CCC(=O)[O-])O)=C8)))))CCC(=O)[O-])
<cml> <molecule id="Beta-D-Mannosides" title="a beta-D-mannoside" formalCharge="0" dictRef="dictBeta-D-Mannosides"> <atomArray> <atom id="Beta-D-Mannosides-atom1" elementType="O" x2="-20036.0" y2="-8545.0"/> <atom id="Beta-D-Mannosides-atom2" elementType="C" x2="-27180.0" y2="-4420.0"/> <atom id="Beta-D-Mannosides-atom3" elementType="C" x2="-27180.0" y2="3830.0"/> <atom id="Beta-D-Mannosides-atom4" elementType="C" x2="-20036.0" y2="7956.0"/> <atom id="Beta-D-Mannosides-atom5" elementType="C" x2="-12891.0" y2="3830.0"/> <atom id="Beta-D-Mannosides-atom6" elementType="C" x2="-12891.0" y2="-4420.0"/> <atom id="Beta-D-Mannosides-atom7" elementType="O" x2="-5746.0" y2="-8545.0"/> <atom id="Beta-D-Mannosides-atom8" elementType="O" x2="-5746.0" y2="7955.0"/> <atom id="Beta-D-Mannosides-atom9" elementType="O" x2="-20036.0" y2="16206.0"/> <atom id="Beta-D-Mannosides-atom10" elementType="O" x2="-34325.0" y2="7955.0"/> <atom id="Beta-D-Mannosides-atom11" elementType="C" x2="-34325.0" y2="-8545.0"/> <atom id="Beta-D-Mannosides-atom12" elementType="R" x2="2223.0" y2="-6409.0"/> <atom id="Beta-D-Mannosides-atom13" elementType="O" x2="-42294.0" y2="-6410.0"/> </atomArray> <bondArray> <bond id="Beta-D-Mannosides-bond1" atomRefs="Beta-D-Mannosides-atom1 Beta-D-Mannosides-atom2" order="1"/> <bond id="Beta-D-Mannosides-bond2" atomRefs="Beta-D-Mannosides-atom2 Beta-D-Mannosides-atom3" order="1"/> <bond id="Beta-D-Mannosides-bond3" atomRefs="Beta-D-Mannosides-atom3 Beta-D-Mannosides-atom4" order="1"/> <bond id="Beta-D-Mannosides-bond4" atomRefs="Beta-D-Mannosides-atom4 Beta-D-Mannosides-atom5" order="1"/> <bond id="Beta-D-Mannosides-bond5" atomRefs="Beta-D-Mannosides-atom5 Beta-D-Mannosides-atom6" order="1"/> <bond id="Beta-D-Mannosides-bond6" atomRefs="Beta-D-Mannosides-atom1 Beta-D-Mannosides-atom6" order="1"/> <bond id="Beta-D-Mannosides-bond7" atomRefs="Beta-D-Mannosides-atom6 Beta-D-Mannosides-atom7" order="1"/> <bond id="Beta-D-Mannosides-bond8" atomRefs="Beta-D-Mannosides-atom5 Beta-D-Mannosides-atom8" order="1"/> <bond id="Beta-D-Mannosides-bond9" atomRefs="Beta-D-Mannosides-atom4 Beta-D-Mannosides-atom9" order="1"/> <bond id="Beta-D-Mannosides-bond10" atomRefs="Beta-D-Mannosides-atom3 Beta-D-Mannosides-atom10" order="1"/> <bond id="Beta-D-Mannosides-bond11" atomRefs="Beta-D-Mannosides-atom2 Beta-D-Mannosides-atom11" order="1"/> <bond id="Beta-D-Mannosides-bond12" atomRefs="Beta-D-Mannosides-atom7 Beta-D-Mannosides-atom12" order="1"/> <bond id="Beta-D-Mannosides-bond13" atomRefs="Beta-D-Mannosides-atom11 Beta-D-Mannosides-atom13" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O)C(O)C(O)C(O[R])O1)</string> </molecule> </cml>
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<atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom1" elementType="C" x2="3779.0" y2="1446.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom2" elementType="C" x2="-5459.0" y2="-10871.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom3" elementType="O" x2="-1913.0" y2="-4526.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom4" elementType="C" x2="15350.0" y2="-14883.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom5" elementType="P" x2="-20948.0" y2="-10871.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom6" elementType="C" x2="-5459.0" y2="-16096.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom7" elementType="C" x2="11337.0" y2="-24214.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom8" elementType="O" x2="-13483.0" y2="-10871.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom9" elementType="O" x2="29066.0" y2="16283.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom10" elementType="O" x2="-29160.0" y2="-10871.0" formalCharge="-1"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom11" elementType="N" x2="15350.0" y2="1446.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom12" elementType="N" x2="15163.0" y2="9284.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom13" elementType="O" x2="5085.0" y2="-10124.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom14" elementType="C" x2="24681.0" y2="9284.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom15" elementType="O" x2="-20948.0" y2="-2659.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom16" elementType="C" x2="-1540.0" y2="-24214.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom17" elementType="O" x2="-20948.0" y2="-19082.0" formalCharge="-1"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom18" elementType="O" x2="-1540.0" y2="-29160.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom19" elementType="O" x2="11337.0" y2="-29160.0"/> <atom id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom20" elementType="C" x2="3779.0" y2="9284.0"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond1" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom20 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom1" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond2" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom19 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom7" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond3" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom18 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom16" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond4" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom17 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom5" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond5" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom16 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom7" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond6" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom15 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom5" order="2"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond7" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom14 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom12" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond8" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom13 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom4" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond9" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom12 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom20" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond10" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom11 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom4" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond11" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom10 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom5" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond12" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom9 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom14" order="2"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond13" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom8 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom2" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond14" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom6 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom16" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond15" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom6 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom13" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond16" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom5 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom8" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond17" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom4 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom7" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond18" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom3 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom1" order="2"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond19" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom2 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom6" order="1"/> <bond id="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-bond20" atomRefs="5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom1 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE-atom11" order="1"/> <formula concise="H 13 N 2 P 1 O 9 C 8"/> 312.172 C(=O)NCC(NC1(C(C(C(COP([O-])(=O)[O-])O1)O)O))=O
<atom id="N-sulfo-D-glucosamine-atom1" elementType="O" x2="71837.0" y2="-6665.0"/> <atom id="N-sulfo-D-glucosamine-atom2" elementType="N" x2="71837.0" y2="9815.0"/> <atom id="N-sulfo-D-glucosamine-atom3" elementType="O" x2="57509.0" y2="18033.0"/> <atom id="N-sulfo-D-glucosamine-atom4" elementType="O" x2="43318.0" y2="9816.0"/> <atom id="N-sulfo-D-glucosamine-atom5" elementType="O" x2="57508.0" y2="-6665.0"/> <atom id="N-sulfo-D-glucosamine-atom6" elementType="O" x2="37009.0" y2="-1348.0"/> <atom id="N-sulfo-D-glucosamine-atom7" elementType="C" x2="64696.0" y2="-2556.0"/> <atom id="N-sulfo-D-glucosamine-atom8" elementType="C" x2="64696.0" y2="5706.0"/> <atom id="N-sulfo-D-glucosamine-atom9" elementType="C" x2="57508.0" y2="9816.0"/> <atom id="N-sulfo-D-glucosamine-atom10" elementType="C" x2="50369.0" y2="5708.0"/> <atom id="N-sulfo-D-glucosamine-atom11" elementType="C" x2="50369.0" y2="-2555.0"/> <atom id="N-sulfo-D-glucosamine-atom12" elementType="C" x2="43318.0" y2="-6664.0"/> <atom id="N-sulfo-D-glucosamine-atom13" elementType="S" x2="71850.0" y2="23632.0"/> <atom id="N-sulfo-D-glucosamine-atom14" elementType="O" x2="63595.0" y2="23608.0"/> <atom id="N-sulfo-D-glucosamine-atom15" elementType="O" x2="71830.0" y2="31843.0"/> <atom id="N-sulfo-D-glucosamine-atom16" elementType="O" x2="79714.0" y2="23640.0" formalCharge="-1"/> <bond id="N-sulfo-D-glucosamine-bond1" atomRefs="N-sulfo-D-glucosamine-atom13 N-sulfo-D-glucosamine-atom16" order="1"/> <bond id="N-sulfo-D-glucosamine-bond2" atomRefs="N-sulfo-D-glucosamine-atom13 N-sulfo-D-glucosamine-atom15" order="2"/> <bond id="N-sulfo-D-glucosamine-bond3" atomRefs="N-sulfo-D-glucosamine-atom13 N-sulfo-D-glucosamine-atom14" order="2"/> <bond id="N-sulfo-D-glucosamine-bond4" atomRefs="N-sulfo-D-glucosamine-atom2 N-sulfo-D-glucosamine-atom13" order="1"/> <bond id="N-sulfo-D-glucosamine-bond5" atomRefs="N-sulfo-D-glucosamine-atom10 N-sulfo-D-glucosamine-atom4" order="1"/> <bond id="N-sulfo-D-glucosamine-bond6" atomRefs="N-sulfo-D-glucosamine-atom9 N-sulfo-D-glucosamine-atom3" order="1"/> <bond id="N-sulfo-D-glucosamine-bond7" atomRefs="N-sulfo-D-glucosamine-atom8 N-sulfo-D-glucosamine-atom2" order="1"/> <bond id="N-sulfo-D-glucosamine-bond8" atomRefs="N-sulfo-D-glucosamine-atom7 N-sulfo-D-glucosamine-atom1" order="1"/> <bond id="N-sulfo-D-glucosamine-bond9" atomRefs="N-sulfo-D-glucosamine-atom11 N-sulfo-D-glucosamine-atom12" order="1"/> <bond id="N-sulfo-D-glucosamine-bond10" atomRefs="N-sulfo-D-glucosamine-atom10 N-sulfo-D-glucosamine-atom11" order="1"/> <bond id="N-sulfo-D-glucosamine-bond11" atomRefs="N-sulfo-D-glucosamine-atom9 N-sulfo-D-glucosamine-atom10" order="1"/> <bond id="N-sulfo-D-glucosamine-bond12" atomRefs="N-sulfo-D-glucosamine-atom8 N-sulfo-D-glucosamine-atom9" order="1"/> <bond id="N-sulfo-D-glucosamine-bond13" atomRefs="N-sulfo-D-glucosamine-atom7 N-sulfo-D-glucosamine-atom8" order="1"/> <bond id="N-sulfo-D-glucosamine-bond14" atomRefs="N-sulfo-D-glucosamine-atom5 N-sulfo-D-glucosamine-atom7" order="1"/> <bond id="N-sulfo-D-glucosamine-bond15" atomRefs="N-sulfo-D-glucosamine-atom11 N-sulfo-D-glucosamine-atom5" order="1"/> <bond id="N-sulfo-D-glucosamine-bond16" atomRefs="N-sulfo-D-glucosamine-atom6 N-sulfo-D-glucosamine-atom12" order="1"/> <formula concise="H 12 S 1 C 6 N 1 O 8"/> 258.223 C1(OC(C(C(C1NS(=O)(=O)[O-])O)O)CO)O
<atom id="TRP-atom1" elementType="C" x2="320.0" y2="26250.0"/> <atom id="TRP-atom2" elementType="C" x2="-8300.0" y2="108300.0"/> <atom id="TRP-atom3" elementType="N" x2="-89000.0" y2="125450.0"/> <atom id="TRP-atom4" elementType="C" x2="-130250.0" y2="54010.0"/> <atom id="TRP-atom5" elementType="C" x2="-75050.0" y2="-7300.0"/> <atom id="TRP-atom6" elementType="C" x2="-100540.0" y2="-85760.0"/> <atom id="TRP-atom7" elementType="C" x2="-210950.0" y2="36850.0"/> <atom id="TRP-atom8" elementType="C" x2="-236440.0" y2="-41610.0"/> <atom id="TRP-atom9" elementType="C" x2="-181240.0" y2="-102920.0"/> <atom id="TRP-atom10" elementType="O" x2="214660.0" y2="-97500.0"/> <atom id="TRP-atom11" elementType="C" x2="214660.0" y2="-15000.0"/> <atom id="TRP-atom12" elementType="O" x2="286110.0" y2="26250.0" formalCharge="-1"/> <atom id="TRP-atom13" elementType="C" x2="143210.0" y2="26250.0"/> <atom id="TRP-atom14" elementType="N" x2="143210.0" y2="108750.0" formalCharge="1"/> <atom id="TRP-atom15" elementType="C" x2="71770.0" y2="-15000.0"/> <bond id="TRP-bond1" atomRefs="TRP-atom1 TRP-atom2" order="2"/> <bond id="TRP-bond2" atomRefs="TRP-atom1 TRP-atom5" order="1"/> <bond id="TRP-bond3" atomRefs="TRP-atom2 TRP-atom3" order="1"/> <bond id="TRP-bond4" atomRefs="TRP-atom3 TRP-atom4" order="1"/> <bond id="TRP-bond5" atomRefs="TRP-atom4 TRP-atom5" order="2"/> <bond id="TRP-bond6" atomRefs="TRP-atom4 TRP-atom7" order="1"/> <bond id="TRP-bond7" atomRefs="TRP-atom5 TRP-atom6" order="1"/> <bond id="TRP-bond8" atomRefs="TRP-atom6 TRP-atom9" order="2"/> <bond id="TRP-bond9" atomRefs="TRP-atom7 TRP-atom8" order="2"/> <bond id="TRP-bond10" atomRefs="TRP-atom8 TRP-atom9" order="1"/> <bond id="TRP-bond11" atomRefs="TRP-atom11 TRP-atom10" order="2"/> <bond id="TRP-bond12" atomRefs="TRP-atom12 TRP-atom11" order="1"/> <bond id="TRP-bond13" atomRefs="TRP-atom13 TRP-atom11" order="1"/> <bond id="TRP-bond14" atomRefs="TRP-atom13 TRP-atom14" order="1"/> <bond id="TRP-bond15" atomRefs="TRP-atom15 TRP-atom13" order="1"/> <bond id="TRP-bond16" atomRefs="TRP-atom1 TRP-atom15" order="1"/> <formula concise="H 12 O 2 N 2 C 11"/> 204.228 C2(NC1(C=CC=CC=1C(CC([N+])C([O-])=O)=2))
<atom id="NADH-atom1" elementType="N" x2="0.0" y2="-17074.0"/> <atom id="NADH-atom2" elementType="N" x2="115524.0" y2="-54130.0"/> <atom id="NADH-atom3" elementType="O" x2="7143.0" y2="-4696.0"/> <atom id="NADH-atom4" elementType="O" x2="88800.0" y2="-22764.0"/> <atom id="NADH-atom5" elementType="O" x2="72335.0" y2="-22824.0"/> <atom id="NADH-atom6" elementType="O" x2="108566.0" y2="-2961.0"/> <atom id="NADH-atom7" elementType="O" x2="52084.0" y2="0.0"/> <atom id="NADH-atom8" elementType="O" x2="126520.0" y2="-2914.0"/> <atom id="NADH-atom9" elementType="O" x2="34131.0" y2="0.0"/> <atom id="NADH-atom10" elementType="O" x2="88776.0" y2="-6348.0" formalCharge="-1"/> <atom id="NADH-atom11" elementType="O" x2="72306.0" y2="-6324.0" formalCharge="-1"/> <atom id="NADH-atom12" elementType="C" x2="21436.0" y2="-29446.0"/> <atom id="NADH-atom13" elementType="C" x2="14292.0" y2="-25324.0"/> <atom id="NADH-atom14" elementType="C" x2="108440.0" y2="-33473.0"/> <atom id="NADH-atom15" elementType="C" x2="28585.0" y2="-25324.0"/> <atom id="NADH-atom16" elementType="C" x2="135458.0" y2="-37583.0"/> <atom id="NADH-atom17" elementType="C" x2="21436.0" y2="-12946.0"/> <atom id="NADH-atom18" elementType="C" x2="103128.0" y2="-20006.0"/> <atom id="NADH-atom19" elementType="C" x2="56912.0" y2="-18672.0"/> <atom id="NADH-atom20" elementType="N" x2="108440.0" y2="-41770.0"/> <atom id="NADH-atom21" elementType="N" x2="115548.0" y2="-29279.0"/> <atom id="NADH-atom22" elementType="N" x2="130648.0" y2="-44325.0"/> <atom id="NADH-atom23" elementType="O" x2="97008.0" y2="-14538.0"/> <atom id="NADH-atom24" elementType="O" x2="64074.0" y2="-14574.0"/> <atom id="NADH-atom25" elementType="O" x2="117510.0" y2="-22213.0"/> <atom id="NADH-atom26" elementType="O" x2="43105.0" y2="-19372.0"/> <atom id="NADH-atom27" elementType="O" x2="80585.0" y2="-14556.0"/> <atom id="NADH-atom28" elementType="C" x2="7143.0" y2="-12946.0"/> <atom id="NADH-atom29" elementType="C" x2="115548.0" y2="-45874.0"/> <atom id="NADH-atom30" elementType="C" x2="14292.0" y2="-17074.0"/> <atom id="NADH-atom31" elementType="C" x2="122745.0" y2="-41770.0"/> <atom id="NADH-atom32" elementType="C" x2="122745.0" y2="-33473.0"/> <atom id="NADH-atom33" elementType="C" x2="113412.0" y2="-9584.0"/> <atom id="NADH-atom34" elementType="C" x2="47233.0" y2="-6677.0"/> <atom id="NADH-atom35" elementType="C" x2="121662.0" y2="-9584.0"/> <atom id="NADH-atom36" elementType="C" x2="38983.0" y2="-6677.0"/> <atom id="NADH-atom37" elementType="C" x2="110917.0" y2="-17439.0"/> <atom id="NADH-atom38" elementType="C" x2="49781.0" y2="-14520.0"/> <atom id="NADH-atom39" elementType="C" x2="124199.0" y2="-17439.0"/> <atom id="NADH-atom40" elementType="C" x2="36428.0" y2="-14520.0"/> <atom id="NADH-atom41" elementType="N" x2="130624.0" y2="-30996.0"/> <atom id="NADH-atom42" elementType="N" x2="28585.0" y2="-17074.0"/> <atom id="NADH-atom43" elementType="P" x2="88794.0" y2="-14556.0"/> <atom id="NADH-atom44" elementType="P" x2="72324.0" y2="-14574.0"/> <bond id="NADH-bond1" atomRefs="NADH-atom40 NADH-atom42" order="1"/> <bond id="NADH-bond2" atomRefs="NADH-atom39 NADH-atom41" order="1"/> <bond id="NADH-bond3" atomRefs="NADH-atom36 NADH-atom40" order="1"/> <bond id="NADH-bond4" atomRefs="NADH-atom35 NADH-atom39" order="1"/> <bond id="NADH-bond5" atomRefs="NADH-atom34 NADH-atom38" order="1"/> <bond id="NADH-bond6" atomRefs="NADH-atom34 NADH-atom36" order="1"/> <bond id="NADH-bond7" atomRefs="NADH-atom33 NADH-atom37" order="1"/> <bond id="NADH-bond8" atomRefs="NADH-atom33 NADH-atom35" order="1"/> <bond id="NADH-bond9" atomRefs="NADH-atom41 NADH-atom32" order="1"/> <bond id="NADH-bond10" atomRefs="NADH-atom32 NADH-atom31" order="2"/> <bond id="NADH-bond11" atomRefs="NADH-atom31 NADH-atom29" order="1"/> <bond id="NADH-bond12" atomRefs="NADH-atom28 NADH-atom30" order="1"/> <bond id="NADH-bond13" atomRefs="NADH-atom27 NADH-atom44" order="1"/> <bond id="NADH-bond14" atomRefs="NADH-atom27 NADH-atom43" order="1"/> <bond id="NADH-bond15" atomRefs="NADH-atom26 NADH-atom40" order="1"/> <bond id="NADH-bond16" atomRefs="NADH-atom26 NADH-atom38" order="1"/> <bond id="NADH-bond17" atomRefs="NADH-atom25 NADH-atom39" order="1"/> <bond id="NADH-bond18" atomRefs="NADH-atom25 NADH-atom37" order="1"/> <bond id="NADH-bond19" atomRefs="NADH-atom24 NADH-atom44" order="1"/> <bond id="NADH-bond20" atomRefs="NADH-atom23 NADH-atom43" order="1"/> <bond id="NADH-bond21" atomRefs="NADH-atom31 NADH-atom22" order="1"/> <bond id="NADH-bond22" atomRefs="NADH-atom21 NADH-atom32" order="1"/> <bond id="NADH-bond23" atomRefs="NADH-atom29 NADH-atom20" order="2"/> <bond id="NADH-bond24" atomRefs="NADH-atom38 NADH-atom19" order="1"/> <bond id="NADH-bond25" atomRefs="NADH-atom19 NADH-atom24" order="1"/> <bond id="NADH-bond26" atomRefs="NADH-atom37 NADH-atom18" order="1"/> <bond id="NADH-bond27" atomRefs="NADH-atom18 NADH-atom23" order="1"/> <bond id="NADH-bond28" atomRefs="NADH-atom17 NADH-atom42" order="1"/> <bond id="NADH-bond29" atomRefs="NADH-atom30 NADH-atom17" order="2"/> <bond id="NADH-bond30" atomRefs="NADH-atom16 NADH-atom41" order="1"/> <bond id="NADH-bond31" atomRefs="NADH-atom22 NADH-atom16" order="2"/> <bond id="NADH-bond32" atomRefs="NADH-atom42 NADH-atom15" order="1"/> <bond id="NADH-bond33" atomRefs="NADH-atom14 NADH-atom21" order="2"/> <bond id="NADH-bond34" atomRefs="NADH-atom20 NADH-atom14" order="1"/> <bond id="NADH-bond35" atomRefs="NADH-atom13 NADH-atom30" order="1"/> <bond id="NADH-bond36" atomRefs="NADH-atom15 NADH-atom12" order="2"/> <bond id="NADH-bond37" atomRefs="NADH-atom12 NADH-atom13" order="1"/> <bond id="NADH-bond38" atomRefs="NADH-atom11 NADH-atom44" order="1"/> <bond id="NADH-bond39" atomRefs="NADH-atom10 NADH-atom43" order="1"/> <bond id="NADH-bond40" atomRefs="NADH-atom36 NADH-atom9" order="1"/> <bond id="NADH-bond41" atomRefs="NADH-atom35 NADH-atom8" order="1"/> <bond id="NADH-bond42" atomRefs="NADH-atom34 NADH-atom7" order="1"/> <bond id="NADH-bond43" atomRefs="NADH-atom33 NADH-atom6" order="1"/> <bond id="NADH-bond44" atomRefs="NADH-atom5 NADH-atom44" order="2"/> <bond id="NADH-bond45" atomRefs="NADH-atom4 NADH-atom43" order="2"/> <bond id="NADH-bond46" atomRefs="NADH-atom3 NADH-atom28" order="2"/> <bond id="NADH-bond47" atomRefs="NADH-atom2 NADH-atom29" order="1"/> <bond id="NADH-bond48" atomRefs="NADH-atom1 NADH-atom28" order="1"/> <formula concise="H 27 P 2 C 21 O 14 N 7"/> 663.43 C1(N=C(N)C2(N=CN(C(N=1)=2)C5(OC(COP(=O)([O-])OP(=O)([O-])OCC3(OC(C(O)C(O)3)N4(C=CCC(=C4)C(N)=O)))C(O)C(O)5)))
<cml> <molecule id="Nucleoside-Monophosphates" title="a nucleoside monophosphate" formalCharge="-2" dictRef="dictNucleoside-Monophosphates"> <atomArray> <atom id="Nucleoside-Monophosphates-atom1" elementType="O" x2="823800.0" y2="-1986700.0"/> <atom id="Nucleoside-Monophosphates-atom2" elementType="O" x2="4603100.0" y2="0.0"/> <atom id="Nucleoside-Monophosphates-atom3" elementType="O" x2="2805600.0" y2="-1300.0"/> <atom id="Nucleoside-Monophosphates-atom4" elementType="O" x2="0.0" y2="-1163800.0" formalCharge="-1"/> <atom id="Nucleoside-Monophosphates-atom5" elementType="O" x2="821300.0" y2="-340900.0" formalCharge="-1"/> <atom id="Nucleoside-Monophosphates-atom6" elementType="R" x2="5292100.0" y2="-2577700.0"/> <atom id="Nucleoside-Monophosphates-atom7" elementType="C" x2="2260300.0" y2="-1710000.0"/> <atom id="Nucleoside-Monophosphates-atom8" elementType="O" x2="1646600.0" y2="-1161900.0"/> <atom id="Nucleoside-Monophosphates-atom9" elementType="O" x2="3702900.0" y2="-1931700.0"/> <atom id="Nucleoside-Monophosphates-atom10" elementType="C" x2="4118900.0" y2="-665300.0"/> <atom id="Nucleoside-Monophosphates-atom11" elementType="C" x2="3291500.0" y2="-665300.0"/> <atom id="Nucleoside-Monophosphates-atom12" elementType="C" x2="4373300.0" y2="-1452700.0"/> <atom id="Nucleoside-Monophosphates-atom13" elementType="C" x2="3041800.0" y2="-1452700.0"/> <atom id="Nucleoside-Monophosphates-atom14" elementType="P" x2="822900.0" y2="-1163800.0"/> </atomArray> <bondArray> <bond id="Nucleoside-Monophosphates-bond1" atomRefs="Nucleoside-Monophosphates-atom11 Nucleoside-Monophosphates-atom13" order="1"/> <bond id="Nucleoside-Monophosphates-bond2" atomRefs="Nucleoside-Monophosphates-atom10 Nucleoside-Monophosphates-atom12" order="1"/> <bond id="Nucleoside-Monophosphates-bond3" atomRefs="Nucleoside-Monophosphates-atom10 Nucleoside-Monophosphates-atom11" order="1"/> <bond id="Nucleoside-Monophosphates-bond4" atomRefs="Nucleoside-Monophosphates-atom9 Nucleoside-Monophosphates-atom13" order="1"/> <bond id="Nucleoside-Monophosphates-bond5" atomRefs="Nucleoside-Monophosphates-atom9 Nucleoside-Monophosphates-atom12" order="1"/> <bond id="Nucleoside-Monophosphates-bond6" atomRefs="Nucleoside-Monophosphates-atom8 Nucleoside-Monophosphates-atom14" order="1"/> <bond id="Nucleoside-Monophosphates-bond7" atomRefs="Nucleoside-Monophosphates-atom13 Nucleoside-Monophosphates-atom7" order="1"/> <bond id="Nucleoside-Monophosphates-bond8" atomRefs="Nucleoside-Monophosphates-atom7 Nucleoside-Monophosphates-atom8" order="1"/> <bond id="Nucleoside-Monophosphates-bond9" atomRefs="Nucleoside-Monophosphates-atom12 Nucleoside-Monophosphates-atom6" order="1"/> <bond id="Nucleoside-Monophosphates-bond10" atomRefs="Nucleoside-Monophosphates-atom5 Nucleoside-Monophosphates-atom14" order="1"/> <bond id="Nucleoside-Monophosphates-bond11" atomRefs="Nucleoside-Monophosphates-atom4 Nucleoside-Monophosphates-atom14" order="1"/> <bond id="Nucleoside-Monophosphates-bond12" atomRefs="Nucleoside-Monophosphates-atom11 Nucleoside-Monophosphates-atom3" order="1"/> <bond id="Nucleoside-Monophosphates-bond13" atomRefs="Nucleoside-Monophosphates-atom10 Nucleoside-Monophosphates-atom2" order="1"/> <bond id="Nucleoside-Monophosphates-bond14" atomRefs="Nucleoside-Monophosphates-atom1 Nucleoside-Monophosphates-atom14" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(=O)([O-])[O-])C1(OC([R])C(O)C(O)1)</string> </molecule> </cml>
<atom id="CPD-6-atom1" elementType="S" x2="4372.0" y2="-11874.0"/> <atom id="CPD-6-atom2" elementType="FE" x2="-4303.0" y2="-11874.0"/> <atom id="CPD-6-atom3" elementType="S" x2="-8872.0" y2="-5454.0"/> <atom id="CPD-6-atom4" elementType="FE" x2="-329.0" y2="-5454.0" formalCharge="-1"/> <bond id="CPD-6-bond1" atomRefs="CPD-6-atom1 CPD-6-atom4" order="1"/> <bond id="CPD-6-bond2" atomRefs="CPD-6-atom2 CPD-6-atom3" order="1"/> <bond id="CPD-6-bond3" atomRefs="CPD-6-atom3 CPD-6-atom4" order="1"/> <bond id="CPD-6-bond4" atomRefs="CPD-6-atom2 CPD-6-atom1" order="1"/> <formula concise="FE 2 S 2"/> 175.814 S1([Fe]S[Fe-]1)
<atom id="NMNH-atom1" elementType="N" x2="0.0" y2="-1707.0"/> <atom id="NMNH-atom2" elementType="O" x2="714.0" y2="-470.0"/> <atom id="NMNH-atom3" elementType="O" x2="7234.0" y2="-2282.0"/> <atom id="NMNH-atom4" elementType="O" x2="5208.0" y2="0.0"/> <atom id="NMNH-atom5" elementType="O" x2="3413.0" y2="0.0"/> <atom id="NMNH-atom6" elementType="O" x2="7231.0" y2="-632.0" formalCharge="-1"/> <atom id="NMNH-atom7" elementType="C" x2="2144.0" y2="-2945.0"/> <atom id="NMNH-atom8" elementType="C" x2="1429.0" y2="-2532.0"/> <atom id="NMNH-atom9" elementType="C" x2="2858.0" y2="-2532.0"/> <atom id="NMNH-atom10" elementType="C" x2="2144.0" y2="-1295.0"/> <atom id="NMNH-atom11" elementType="C" x2="5691.0" y2="-1867.0"/> <atom id="NMNH-atom12" elementType="O" x2="6407.0" y2="-1457.0"/> <atom id="NMNH-atom13" elementType="O" x2="4310.0" y2="-1937.0"/> <atom id="NMNH-atom14" elementType="O" x2="8059.0" y2="-1456.0" formalCharge="-1"/> <atom id="NMNH-atom15" elementType="C" x2="714.0" y2="-1295.0"/> <atom id="NMNH-atom16" elementType="C" x2="1429.0" y2="-1707.0"/> <atom id="NMNH-atom17" elementType="C" x2="4723.0" y2="-668.0"/> <atom id="NMNH-atom18" elementType="C" x2="3898.0" y2="-668.0"/> <atom id="NMNH-atom19" elementType="C" x2="4978.0" y2="-1452.0"/> <atom id="NMNH-atom20" elementType="C" x2="3643.0" y2="-1452.0"/> <atom id="NMNH-atom21" elementType="N" x2="2858.0" y2="-1707.0"/> <atom id="NMNH-atom22" elementType="P" x2="7232.0" y2="-1457.0"/> <bond id="NMNH-bond1" atomRefs="NMNH-atom20 NMNH-atom21" order="1"/> <bond id="NMNH-bond2" atomRefs="NMNH-atom18 NMNH-atom20" order="1"/> <bond id="NMNH-bond3" atomRefs="NMNH-atom17 NMNH-atom19" order="1"/> <bond id="NMNH-bond4" atomRefs="NMNH-atom17 NMNH-atom18" order="1"/> <bond id="NMNH-bond5" atomRefs="NMNH-atom15 NMNH-atom16" order="1"/> <bond id="NMNH-bond6" atomRefs="NMNH-atom14 NMNH-atom22" order="1"/> <bond id="NMNH-bond7" atomRefs="NMNH-atom13 NMNH-atom20" order="1"/> <bond id="NMNH-bond8" atomRefs="NMNH-atom13 NMNH-atom19" order="1"/> <bond id="NMNH-bond9" atomRefs="NMNH-atom12 NMNH-atom22" order="1"/> <bond id="NMNH-bond10" atomRefs="NMNH-atom19 NMNH-atom11" order="1"/> <bond id="NMNH-bond11" atomRefs="NMNH-atom11 NMNH-atom12" order="1"/> <bond id="NMNH-bond12" atomRefs="NMNH-atom10 NMNH-atom21" order="1"/> <bond id="NMNH-bond13" atomRefs="NMNH-atom16 NMNH-atom10" order="2"/> <bond id="NMNH-bond14" atomRefs="NMNH-atom21 NMNH-atom9" order="1"/> <bond id="NMNH-bond15" atomRefs="NMNH-atom8 NMNH-atom16" order="1"/> <bond id="NMNH-bond16" atomRefs="NMNH-atom9 NMNH-atom7" order="2"/> <bond id="NMNH-bond17" atomRefs="NMNH-atom7 NMNH-atom8" order="1"/> <bond id="NMNH-bond18" atomRefs="NMNH-atom6 NMNH-atom22" order="1"/> <bond id="NMNH-bond19" atomRefs="NMNH-atom18 NMNH-atom5" order="1"/> <bond id="NMNH-bond20" atomRefs="NMNH-atom17 NMNH-atom4" order="1"/> <bond id="NMNH-bond21" atomRefs="NMNH-atom3 NMNH-atom22" order="2"/> <bond id="NMNH-bond22" atomRefs="NMNH-atom2 NMNH-atom15" order="2"/> <bond id="NMNH-bond23" atomRefs="NMNH-atom1 NMNH-atom15" order="1"/> <formula concise="H 15 P 1 C 11 O 8 N 2"/> 334.222 C1(=C(CC=CN1C2(OC(COP(=O)([O-])[O-])C(O)C(O)2))C(N)=O)
<atom id="ALPHA-METHYL-TYROSINE-atom1" elementType="C" x2="-9847.0" y2="-7961.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom2" elementType="C" x2="-16991.0" y2="-3835.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom3" elementType="C" x2="-16991.0" y2="4415.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom4" elementType="C" x2="-9847.0" y2="8540.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom5" elementType="C" x2="-2702.0" y2="4415.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom6" elementType="C" x2="-2702.0" y2="-3835.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom7" elementType="C" x2="-9847.0" y2="-16211.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom8" elementType="C" x2="-2702.0" y2="-20336.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom9" elementType="C" x2="1423.0" y2="-13191.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom10" elementType="C" x2="4443.0" y2="-24461.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom11" elementType="O" x2="4443.0" y2="-32711.0" formalCharge="-1"/> <atom id="ALPHA-METHYL-TYROSINE-atom12" elementType="O" x2="11587.0" y2="-20336.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom13" elementType="O" x2="-9847.0" y2="16790.0"/> <atom id="ALPHA-METHYL-TYROSINE-atom14" elementType="N" x2="-6827.0" y2="-27480.0" formalCharge="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond1" atomRefs="ALPHA-METHYL-TYROSINE-atom2 ALPHA-METHYL-TYROSINE-atom1" order="2"/> <bond id="ALPHA-METHYL-TYROSINE-bond2" atomRefs="ALPHA-METHYL-TYROSINE-atom1 ALPHA-METHYL-TYROSINE-atom6" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond3" atomRefs="ALPHA-METHYL-TYROSINE-atom3 ALPHA-METHYL-TYROSINE-atom2" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond4" atomRefs="ALPHA-METHYL-TYROSINE-atom4 ALPHA-METHYL-TYROSINE-atom3" order="2"/> <bond id="ALPHA-METHYL-TYROSINE-bond5" atomRefs="ALPHA-METHYL-TYROSINE-atom5 ALPHA-METHYL-TYROSINE-atom4" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond6" atomRefs="ALPHA-METHYL-TYROSINE-atom6 ALPHA-METHYL-TYROSINE-atom5" order="2"/> <bond id="ALPHA-METHYL-TYROSINE-bond7" atomRefs="ALPHA-METHYL-TYROSINE-atom1 ALPHA-METHYL-TYROSINE-atom7" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond8" atomRefs="ALPHA-METHYL-TYROSINE-atom4 ALPHA-METHYL-TYROSINE-atom13" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond9" atomRefs="ALPHA-METHYL-TYROSINE-atom7 ALPHA-METHYL-TYROSINE-atom8" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond10" atomRefs="ALPHA-METHYL-TYROSINE-atom8 ALPHA-METHYL-TYROSINE-atom10" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond11" atomRefs="ALPHA-METHYL-TYROSINE-atom8 ALPHA-METHYL-TYROSINE-atom14" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond12" atomRefs="ALPHA-METHYL-TYROSINE-atom8 ALPHA-METHYL-TYROSINE-atom9" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond13" atomRefs="ALPHA-METHYL-TYROSINE-atom10 ALPHA-METHYL-TYROSINE-atom11" order="1"/> <bond id="ALPHA-METHYL-TYROSINE-bond14" atomRefs="ALPHA-METHYL-TYROSINE-atom10 ALPHA-METHYL-TYROSINE-atom12" order="2"/> <formula concise="H 13 N 1 O 3 C 10"/> 195.218 CC([N+])(C(=O)[O-])CC1(C=CC(O)=CC=1)
<cml> <molecule id="Chondroitin-sulfate-GlcA2S" title="[chondroitin-sulfate]-2-O-sulfo-beta-D-glucuronate" formalCharge="-1"> <atomArray> <atom id="Chondroitin-sulfate-GlcA2S-atom1" elementType="O" x2="1308.0" y2="1170.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom2" elementType="O" x2="1164.0" y2="1170.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom3" elementType="O" x2="1308.0" y2="1334.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom4" elementType="O" x2="1165.0" y2="1417.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom5" elementType="O" x2="1021.0" y2="1086.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom6" elementType="O" x2="950.0" y2="1210.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom7" elementType="C" x2="1238.0" y2="1211.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom8" elementType="C" x2="1238.0" y2="1293.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom9" elementType="C" x2="1093.0" y2="1210.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom10" elementType="C" x2="1165.0" y2="1334.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom11" elementType="C" x2="1093.0" y2="1292.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom12" elementType="C" x2="1021.0" y2="1170.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom13" elementType="O" x2="1020.0" y2="1332.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom14" elementType="R1" x2="949.0" y2="1373.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom15" elementType="R2" x2="1380.0" y2="1127.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom16" elementType="S" x2="1390.0" y2="1334.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom17" elementType="O" x2="1473.0" y2="1334.0" formalCharge="-1"/> <atom id="Chondroitin-sulfate-GlcA2S-atom18" elementType="O" x2="1390.0" y2="1252.0"/> <atom id="Chondroitin-sulfate-GlcA2S-atom19" elementType="O" x2="1390.0" y2="1416.0"/> </atomArray> <bondArray> <bond id="Chondroitin-sulfate-GlcA2S-bond1" atomRefs="Chondroitin-sulfate-GlcA2S-atom7 Chondroitin-sulfate-GlcA2S-atom1" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond2" atomRefs="Chondroitin-sulfate-GlcA2S-atom2 Chondroitin-sulfate-GlcA2S-atom7" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond3" atomRefs="Chondroitin-sulfate-GlcA2S-atom2 Chondroitin-sulfate-GlcA2S-atom9" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond4" atomRefs="Chondroitin-sulfate-GlcA2S-atom8 Chondroitin-sulfate-GlcA2S-atom3" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond5" atomRefs="Chondroitin-sulfate-GlcA2S-atom10 Chondroitin-sulfate-GlcA2S-atom4" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond6" atomRefs="Chondroitin-sulfate-GlcA2S-atom5 Chondroitin-sulfate-GlcA2S-atom12" order="2"/> <bond id="Chondroitin-sulfate-GlcA2S-bond7" atomRefs="Chondroitin-sulfate-GlcA2S-atom6 Chondroitin-sulfate-GlcA2S-atom12" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond8" atomRefs="Chondroitin-sulfate-GlcA2S-atom7 Chondroitin-sulfate-GlcA2S-atom8" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond9" atomRefs="Chondroitin-sulfate-GlcA2S-atom8 Chondroitin-sulfate-GlcA2S-atom10" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond10" atomRefs="Chondroitin-sulfate-GlcA2S-atom9 Chondroitin-sulfate-GlcA2S-atom11" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond11" atomRefs="Chondroitin-sulfate-GlcA2S-atom9 Chondroitin-sulfate-GlcA2S-atom12" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond12" atomRefs="Chondroitin-sulfate-GlcA2S-atom10 Chondroitin-sulfate-GlcA2S-atom11" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond13" atomRefs="Chondroitin-sulfate-GlcA2S-atom11 Chondroitin-sulfate-GlcA2S-atom13" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond14" atomRefs="Chondroitin-sulfate-GlcA2S-atom13 Chondroitin-sulfate-GlcA2S-atom14" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond15" atomRefs="Chondroitin-sulfate-GlcA2S-atom1 Chondroitin-sulfate-GlcA2S-atom15" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond16" atomRefs="Chondroitin-sulfate-GlcA2S-atom3 Chondroitin-sulfate-GlcA2S-atom16" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond17" atomRefs="Chondroitin-sulfate-GlcA2S-atom16 Chondroitin-sulfate-GlcA2S-atom17" order="1"/> <bond id="Chondroitin-sulfate-GlcA2S-bond18" atomRefs="Chondroitin-sulfate-GlcA2S-atom16 Chondroitin-sulfate-GlcA2S-atom18" order="2"/> <bond id="Chondroitin-sulfate-GlcA2S-bond19" atomRefs="Chondroitin-sulfate-GlcA2S-atom16 Chondroitin-sulfate-GlcA2S-atom19" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(C(C(O[R1])C(C(O)=O)O1)O)OS(=O)(=O)[O-])O[R2]</string> </molecule> </cml>
<atom id="Mannosyl9-Nacetylglucosaminyl2-atom1" elementType="C" x2="-3312.0" y2="-1753.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom2" elementType="O" x2="-3452.0" y2="-1710.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom3" elementType="O" x2="-3684.0" y2="-2078.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom4" elementType="O" x2="-3532.0" y2="-1758.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom5" elementType="C" x2="-3684.0" y2="-1995.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom6" elementType="N" x2="-3390.0" y2="-1849.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom7" elementType="O" x2="-3532.0" y2="-2004.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom8" elementType="C" x2="-3390.0" y2="-1767.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom9" elementType="C" x2="-3532.0" y2="-1840.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom10" elementType="C" x2="-3611.0" y2="-1959.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom11" elementType="C" x2="-3469.0" y2="-1968.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom12" elementType="C" x2="-3469.0" y2="-1885.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom13" elementType="C" x2="-3611.0" y2="-1877.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom14" elementType="O" x2="-3401.0" y2="-2014.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom15" elementType="O" x2="-3672.0" y2="-1830.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom16" elementType="C" x2="-3887.0" y2="-1789.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom17" elementType="C" x2="-3887.0" y2="-1706.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom18" elementType="C" x2="-3815.0" y2="-1665.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom19" elementType="C" x2="-3744.0" y2="-1706.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom20" elementType="C" x2="-3744.0" y2="-1789.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom21" elementType="C" x2="-3958.0" y2="-1830.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom22" elementType="C" x2="-3672.0" y2="-1583.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom23" elementType="C" x2="-3601.0" y2="-1541.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom24" elementType="O" x2="-3815.0" y2="-1830.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom25" elementType="O" x2="-3958.0" y2="-1913.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom26" elementType="O" x2="-3815.0" y2="-1583.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom27" elementType="O" x2="-3744.0" y2="-1541.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom28" elementType="N" x2="-3672.0" y2="-1665.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom29" elementType="O" x2="-3958.0" y2="-1665.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom30" elementType="C" x2="-4172.0" y2="-1624.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom31" elementType="C" x2="-4172.0" y2="-1541.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom32" elementType="C" x2="-4101.0" y2="-1500.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom33" elementType="C" x2="-4029.0" y2="-1541.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom34" elementType="C" x2="-4029.0" y2="-1624.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom35" elementType="C" x2="-4244.0" y2="-1665.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom36" elementType="O" x2="-4101.0" y2="-1665.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom37" elementType="O" x2="-4244.0" y2="-1500.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom38" elementType="O" x2="-3958.0" y2="-1500.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom39" elementType="O" x2="-4101.0" y2="-1418.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom40" elementType="C" x2="-4315.0" y2="-1376.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom41" elementType="C" x2="-4315.0" y2="-1294.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom42" elementType="C" x2="-4244.0" y2="-1253.0"/> <atom id="Mannosyl9-Nacetylglucosaminyl2-atom43" elementType="C" 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Mannosyl9-Nacetylglucosaminyl2-atom75" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond54" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom73 Mannosyl9-Nacetylglucosaminyl2-atom80" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond55" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom73 Mannosyl9-Nacetylglucosaminyl2-atom74" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond56" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom72 Mannosyl9-Nacetylglucosaminyl2-atom79" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond57" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom72 Mannosyl9-Nacetylglucosaminyl2-atom73" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond58" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom71 Mannosyl9-Nacetylglucosaminyl2-atom76" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond59" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom71 Mannosyl9-Nacetylglucosaminyl2-atom72" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond60" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom77 Mannosyl9-Nacetylglucosaminyl2-atom71" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond61" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom65 Mannosyl9-Nacetylglucosaminyl2-atom67" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond62" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom64 Mannosyl9-Nacetylglucosaminyl2-atom70" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond63" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom66 Mannosyl9-Nacetylglucosaminyl2-atom64" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond64" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom63 Mannosyl9-Nacetylglucosaminyl2-atom81" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond65" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom63 Mannosyl9-Nacetylglucosaminyl2-atom64" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond66" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom62 Mannosyl9-Nacetylglucosaminyl2-atom69" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond67" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom62 Mannosyl9-Nacetylglucosaminyl2-atom63" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond68" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom61 Mannosyl9-Nacetylglucosaminyl2-atom68" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond69" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom61 Mannosyl9-Nacetylglucosaminyl2-atom62" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond70" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom60 Mannosyl9-Nacetylglucosaminyl2-atom65" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond71" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom60 Mannosyl9-Nacetylglucosaminyl2-atom61" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond72" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom66 Mannosyl9-Nacetylglucosaminyl2-atom60" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond73" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom55 Mannosyl9-Nacetylglucosaminyl2-atom116" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond74" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom54 Mannosyl9-Nacetylglucosaminyl2-atom58" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond75" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom56 Mannosyl9-Nacetylglucosaminyl2-atom54" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond76" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom53 Mannosyl9-Nacetylglucosaminyl2-atom59" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond77" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom53 Mannosyl9-Nacetylglucosaminyl2-atom54" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond78" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom52 Mannosyl9-Nacetylglucosaminyl2-atom83" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond79" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom52 Mannosyl9-Nacetylglucosaminyl2-atom53" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond80" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom51 Mannosyl9-Nacetylglucosaminyl2-atom57" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond81" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom51 Mannosyl9-Nacetylglucosaminyl2-atom52" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond82" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom50 Mannosyl9-Nacetylglucosaminyl2-atom55" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond83" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom50 Mannosyl9-Nacetylglucosaminyl2-atom51" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond84" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom56 Mannosyl9-Nacetylglucosaminyl2-atom50" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond85" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom45 Mannosyl9-Nacetylglucosaminyl2-atom47" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond86" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom46 Mannosyl9-Nacetylglucosaminyl2-atom44" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond87" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom43 Mannosyl9-Nacetylglucosaminyl2-atom70" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond88" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom43 Mannosyl9-Nacetylglucosaminyl2-atom44" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond89" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom42 Mannosyl9-Nacetylglucosaminyl2-atom49" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond90" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom42 Mannosyl9-Nacetylglucosaminyl2-atom43" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond91" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom41 Mannosyl9-Nacetylglucosaminyl2-atom48" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond92" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom41 Mannosyl9-Nacetylglucosaminyl2-atom42" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond93" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom40 Mannosyl9-Nacetylglucosaminyl2-atom45" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond94" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom40 Mannosyl9-Nacetylglucosaminyl2-atom41" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond95" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom46 Mannosyl9-Nacetylglucosaminyl2-atom40" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond96" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom44 Mannosyl9-Nacetylglucosaminyl2-atom39" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond97" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom35 Mannosyl9-Nacetylglucosaminyl2-atom58" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond98" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom36 Mannosyl9-Nacetylglucosaminyl2-atom34" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond99" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom33 Mannosyl9-Nacetylglucosaminyl2-atom38" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond100" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom33 Mannosyl9-Nacetylglucosaminyl2-atom34" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond101" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom32 Mannosyl9-Nacetylglucosaminyl2-atom39" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond102" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom32 Mannosyl9-Nacetylglucosaminyl2-atom33" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond103" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom31 Mannosyl9-Nacetylglucosaminyl2-atom37" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond104" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom31 Mannosyl9-Nacetylglucosaminyl2-atom32" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond105" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom30 Mannosyl9-Nacetylglucosaminyl2-atom35" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond106" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom30 Mannosyl9-Nacetylglucosaminyl2-atom31" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond107" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom36 Mannosyl9-Nacetylglucosaminyl2-atom30" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond108" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom34 Mannosyl9-Nacetylglucosaminyl2-atom29" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond109" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom22 Mannosyl9-Nacetylglucosaminyl2-atom23" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond110" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom22 Mannosyl9-Nacetylglucosaminyl2-atom27" order="2"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond111" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom28 Mannosyl9-Nacetylglucosaminyl2-atom22" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond112" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom21 Mannosyl9-Nacetylglucosaminyl2-atom25" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond113" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom24 Mannosyl9-Nacetylglucosaminyl2-atom20" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond114" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom19 Mannosyl9-Nacetylglucosaminyl2-atom28" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond115" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom19 Mannosyl9-Nacetylglucosaminyl2-atom20" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond116" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom18 Mannosyl9-Nacetylglucosaminyl2-atom26" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond117" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom18 Mannosyl9-Nacetylglucosaminyl2-atom19" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond118" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom17 Mannosyl9-Nacetylglucosaminyl2-atom29" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond119" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom17 Mannosyl9-Nacetylglucosaminyl2-atom18" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond120" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom16 Mannosyl9-Nacetylglucosaminyl2-atom21" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond121" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom16 Mannosyl9-Nacetylglucosaminyl2-atom17" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond122" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom24 Mannosyl9-Nacetylglucosaminyl2-atom16" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond123" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom20 Mannosyl9-Nacetylglucosaminyl2-atom15" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond124" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom13 Mannosyl9-Nacetylglucosaminyl2-atom15" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond125" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom11 Mannosyl9-Nacetylglucosaminyl2-atom12" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond126" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom11 Mannosyl9-Nacetylglucosaminyl2-atom14" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond127" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom10 Mannosyl9-Nacetylglucosaminyl2-atom13" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond128" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom9 Mannosyl9-Nacetylglucosaminyl2-atom12" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond129" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom9 Mannosyl9-Nacetylglucosaminyl2-atom13" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond130" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom7 Mannosyl9-Nacetylglucosaminyl2-atom10" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond131" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom7 Mannosyl9-Nacetylglucosaminyl2-atom11" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond132" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom6 Mannosyl9-Nacetylglucosaminyl2-atom8" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond133" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom12 Mannosyl9-Nacetylglucosaminyl2-atom6" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond134" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom10 Mannosyl9-Nacetylglucosaminyl2-atom5" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond135" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom9 Mannosyl9-Nacetylglucosaminyl2-atom4" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond136" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom3 Mannosyl9-Nacetylglucosaminyl2-atom5" order="1"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond137" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom2 Mannosyl9-Nacetylglucosaminyl2-atom8" order="2"/> <bond id="Mannosyl9-Nacetylglucosaminyl2-bond138" atomRefs="Mannosyl9-Nacetylglucosaminyl2-atom1 Mannosyl9-Nacetylglucosaminyl2-atom8" order="1"/> <formula concise="H 118 N 2 O 56 C 70"/> 1883.682 CC(=O)NC1(C(O)C(C(CO)OC(O)1)OC2(C(C(C(C(O2)CO)OC3(C(C(C(C(O3)COC4(C(C(C(C(O4)COC5(C(C(C(C(O5)CO)O)O)OC6(C(C(C(C(O6)CO)O)O)O)))O)OC7(C(C(C(C(O7)CO)O)O)OC8(C(C(C(C(O8)CO)O)O)O)))O))O)OC9(C(C(C(C(O9)CO)O)O)OC%10(C(C(C(C(O%10)CO)O)O)OC%11(C(C(C(C(O%11)CO)O)O)O))))O))O)NC(=O)C))
<cml> <molecule id="Ubiquinones" title="a ubiquinone" formalCharge="0" dictRef="dictUbiquinones"> <atomArray> <atom id="Ubiquinones-atom1" elementType="C" x2="-18881.0" y2="-39361.0"/> <atom id="Ubiquinones-atom2" elementType="C" x2="-26025.0" y2="-35236.0"/> <atom id="Ubiquinones-atom3" elementType="C" x2="-26025.0" y2="-26986.0"/> <atom id="Ubiquinones-atom4" elementType="C" x2="-18881.0" y2="-22861.0"/> <atom id="Ubiquinones-atom5" elementType="C" x2="-11737.0" y2="-26986.0"/> <atom id="Ubiquinones-atom6" elementType="C" x2="-11737.0" y2="-35236.0"/> <atom id="Ubiquinones-atom7" elementType="O" x2="-18881.0" y2="-47611.0"/> <atom id="Ubiquinones-atom8" elementType="O" x2="-18881.0" y2="-14612.0"/> <atom id="Ubiquinones-atom9" elementType="O" x2="-33170.0" y2="-22861.0"/> <atom id="Ubiquinones-atom10" elementType="O" x2="-33170.0" y2="-39361.0"/> <atom id="Ubiquinones-atom11" elementType="C" x2="-40315.0" y2="-26986.0"/> <atom id="Ubiquinones-atom12" elementType="C" x2="-40315.0" y2="-35236.0"/> <atom id="Ubiquinones-atom13" elementType="C" x2="-4592.0" y2="-39361.0"/> <atom id="Ubiquinones-atom14" elementType="C" x2="-4592.0" y2="-22861.0"/> <atom id="Ubiquinones-atom15" elementType="C" x2="2552.0" y2="-26986.0"/> <atom id="Ubiquinones-atom16" elementType="C" x2="9697.0" y2="-22861.0"/> <atom id="Ubiquinones-atom17" elementType="C" x2="16841.0" y2="-26986.0"/> <atom id="Ubiquinones-atom18" elementType="R" x2="23985.0" y2="-22861.0"/> <atom id="Ubiquinones-atom19" elementType="C" x2="9697.0" y2="-14612.0"/> </atomArray> <bondArray> <bond id="Ubiquinones-bond1" atomRefs="Ubiquinones-atom1 Ubiquinones-atom2" order="1"/> <bond id="Ubiquinones-bond2" atomRefs="Ubiquinones-atom2 Ubiquinones-atom3" order="2"/> <bond id="Ubiquinones-bond3" atomRefs="Ubiquinones-atom3 Ubiquinones-atom4" order="1"/> <bond id="Ubiquinones-bond4" atomRefs="Ubiquinones-atom4 Ubiquinones-atom5" order="1"/> <bond id="Ubiquinones-bond5" atomRefs="Ubiquinones-atom5 Ubiquinones-atom6" order="2"/> <bond id="Ubiquinones-bond6" atomRefs="Ubiquinones-atom1 Ubiquinones-atom6" order="1"/> <bond id="Ubiquinones-bond7" atomRefs="Ubiquinones-atom1 Ubiquinones-atom7" order="2"/> <bond id="Ubiquinones-bond8" atomRefs="Ubiquinones-atom4 Ubiquinones-atom8" order="2"/> <bond id="Ubiquinones-bond9" atomRefs="Ubiquinones-atom3 Ubiquinones-atom9" order="1"/> <bond id="Ubiquinones-bond10" atomRefs="Ubiquinones-atom2 Ubiquinones-atom10" order="1"/> <bond id="Ubiquinones-bond11" atomRefs="Ubiquinones-atom9 Ubiquinones-atom11" order="1"/> <bond id="Ubiquinones-bond12" atomRefs="Ubiquinones-atom10 Ubiquinones-atom12" order="1"/> <bond id="Ubiquinones-bond13" atomRefs="Ubiquinones-atom6 Ubiquinones-atom13" order="1"/> <bond id="Ubiquinones-bond14" atomRefs="Ubiquinones-atom5 Ubiquinones-atom14" order="1"/> <bond id="Ubiquinones-bond15" atomRefs="Ubiquinones-atom14 Ubiquinones-atom15" order="1"/> <bond id="Ubiquinones-bond16" atomRefs="Ubiquinones-atom15 Ubiquinones-atom16" order="2"/> <bond id="Ubiquinones-bond17" atomRefs="Ubiquinones-atom16 Ubiquinones-atom17" order="1"/> <bond id="Ubiquinones-bond18" atomRefs="Ubiquinones-atom17 Ubiquinones-atom18" order="1"/> <bond id="Ubiquinones-bond19" atomRefs="Ubiquinones-atom16 Ubiquinones-atom19" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">COC1(C(=O)C(CC=C(C)C[R])=C(C)C(=O)C(OC)=1)</string> </molecule> </cml>
<cml> <molecule id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS" title="a protein L-beta-isoaspartate alpha-methyl ester" formalCharge="0" dictRef="dictPROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS"> <atomArray> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom1" elementType="C" x2="-5643.0" y2="-3852.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom2" elementType="C" x2="1501.0" y2="8523.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom3" elementType="Protein" x2="8646.0" y2="-3852.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom4" elementType="C" x2="-5643.0" y2="4398.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom5" elementType="C" x2="1501.0" y2="-7977.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom6" elementType="O" x2="1501.0" y2="-16227.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom7" elementType="N" x2="-12788.0" y2="8523.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom8" elementType="Protein" x2="-23214.0" y2="3794.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom9" elementType="O" x2="1501.0" y2="16773.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom10" elementType="O" x2="9158.0" y2="5452.0"/> <atom id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom11" elementType="C" x2="17408.0" y2="5452.0"/> </atomArray> <bondArray> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond1" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom10 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom11" order="1"/> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond2" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom5 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom1" order="1"/> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond3" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom5 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom3" order="1"/> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond4" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom1 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom4" order="1"/> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond5" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom4 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom2" order="1"/> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond6" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom2 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom10" order="1"/> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond7" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom2 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom9" order="2"/> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond8" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom4 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom7" order="1"/> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond9" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom5 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom6" order="2"/> <bond id="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-bond10" atomRefs="PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom7 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS-atom8" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(OC)C(N[Protein])CC(=O)[Protein]</string> </molecule> </cml>
<atom id="N-ACETYL-D-MANNOSAMINE-atom1" elementType="O" x2="-17157.0" y2="-8622.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom2" elementType="C" x2="-24301.0" y2="-4496.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom3" elementType="C" x2="-24301.0" y2="3754.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom4" elementType="C" x2="-17157.0" y2="7879.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom5" elementType="C" x2="-10012.0" y2="3754.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom6" elementType="C" x2="-10012.0" y2="-4496.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom7" elementType="O" x2="-2867.0" y2="-8621.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom8" elementType="N" x2="-2867.0" y2="7879.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom9" elementType="C" x2="-2501.0" y2="16121.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom10" elementType="C" x2="4819.0" y2="19925.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom11" elementType="O" x2="-9456.0" y2="20558.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom12" elementType="O" x2="-17157.0" y2="16129.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom13" elementType="O" x2="-31446.0" y2="7879.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom14" elementType="C" x2="-31446.0" y2="-8621.0"/> <atom id="N-ACETYL-D-MANNOSAMINE-atom15" elementType="O" x2="-38591.0" y2="-4496.0"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond1" atomRefs="N-ACETYL-D-MANNOSAMINE-atom1 N-ACETYL-D-MANNOSAMINE-atom2" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond2" atomRefs="N-ACETYL-D-MANNOSAMINE-atom1 N-ACETYL-D-MANNOSAMINE-atom6" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond3" atomRefs="N-ACETYL-D-MANNOSAMINE-atom2 N-ACETYL-D-MANNOSAMINE-atom3" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond4" atomRefs="N-ACETYL-D-MANNOSAMINE-atom3 N-ACETYL-D-MANNOSAMINE-atom4" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond5" atomRefs="N-ACETYL-D-MANNOSAMINE-atom4 N-ACETYL-D-MANNOSAMINE-atom5" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond6" atomRefs="N-ACETYL-D-MANNOSAMINE-atom5 N-ACETYL-D-MANNOSAMINE-atom6" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond7" atomRefs="N-ACETYL-D-MANNOSAMINE-atom6 N-ACETYL-D-MANNOSAMINE-atom7" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond8" atomRefs="N-ACETYL-D-MANNOSAMINE-atom5 N-ACETYL-D-MANNOSAMINE-atom8" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond9" atomRefs="N-ACETYL-D-MANNOSAMINE-atom8 N-ACETYL-D-MANNOSAMINE-atom9" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond10" atomRefs="N-ACETYL-D-MANNOSAMINE-atom9 N-ACETYL-D-MANNOSAMINE-atom10" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond11" atomRefs="N-ACETYL-D-MANNOSAMINE-atom9 N-ACETYL-D-MANNOSAMINE-atom11" order="2"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond12" atomRefs="N-ACETYL-D-MANNOSAMINE-atom4 N-ACETYL-D-MANNOSAMINE-atom12" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond13" atomRefs="N-ACETYL-D-MANNOSAMINE-atom3 N-ACETYL-D-MANNOSAMINE-atom13" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond14" atomRefs="N-ACETYL-D-MANNOSAMINE-atom2 N-ACETYL-D-MANNOSAMINE-atom14" order="1"/> <bond id="N-ACETYL-D-MANNOSAMINE-bond15" atomRefs="N-ACETYL-D-MANNOSAMINE-atom14 N-ACETYL-D-MANNOSAMINE-atom15" order="1"/> <formula concise="H 15 N 1 C 8 O 6"/> 221.21 CC(=O)NC1(C(O)OC(CO)C(O)C(O)1)
<cml> <molecule id="CPD-270" title="an N-acyl-D-glucosamine" formalCharge="0" dictRef="dictCPD-270"> <atomArray> <atom id="CPD-270-atom1" elementType="O" x2="4730.0" y2="893.0"/> <atom id="CPD-270-atom2" elementType="N" x2="4730.0" y2="2394.0"/> <atom id="CPD-270-atom3" elementType="O" x2="3425.0" y2="3142.0"/> <atom id="CPD-270-atom4" elementType="O" x2="2133.0" y2="2394.0"/> <atom id="CPD-270-atom5" elementType="O" x2="3425.0" y2="893.0"/> <atom id="CPD-270-atom6" elementType="O" x2="1558.0" y2="1377.0"/> <atom id="CPD-270-atom7" elementType="C" x2="4080.0" y2="1267.0"/> <atom id="CPD-270-atom8" elementType="C" x2="4080.0" y2="2020.0"/> <atom id="CPD-270-atom9" elementType="C" x2="3425.0" y2="2394.0"/> <atom id="CPD-270-atom10" elementType="C" x2="2775.0" y2="2020.0"/> <atom id="CPD-270-atom11" elementType="C" x2="2775.0" y2="1267.0"/> <atom id="CPD-270-atom12" elementType="C" x2="2133.0" y2="893.0"/> <atom id="CPD-270-atom13" elementType="C" x2="4731.0" y2="3144.0"/> <atom id="CPD-270-atom14" elementType="O" x2="4082.0" y2="3520.0"/> <atom id="CPD-270-atom15" elementType="R" x2="5381.0" y2="3518.0"/> </atomArray> <bondArray> <bond id="CPD-270-bond1" atomRefs="CPD-270-atom13 CPD-270-atom15" order="1"/> <bond id="CPD-270-bond2" atomRefs="CPD-270-atom13 CPD-270-atom14" order="2"/> <bond id="CPD-270-bond3" atomRefs="CPD-270-atom2 CPD-270-atom13" order="1"/> <bond id="CPD-270-bond4" atomRefs="CPD-270-atom10 CPD-270-atom4" order="1"/> <bond id="CPD-270-bond5" atomRefs="CPD-270-atom9 CPD-270-atom3" order="1"/> <bond id="CPD-270-bond6" atomRefs="CPD-270-atom8 CPD-270-atom2" order="1"/> <bond id="CPD-270-bond7" atomRefs="CPD-270-atom7 CPD-270-atom1" order="1"/> <bond id="CPD-270-bond8" atomRefs="CPD-270-atom11 CPD-270-atom12" order="1"/> <bond id="CPD-270-bond9" atomRefs="CPD-270-atom10 CPD-270-atom11" order="1"/> <bond id="CPD-270-bond10" atomRefs="CPD-270-atom9 CPD-270-atom10" order="1"/> <bond id="CPD-270-bond11" atomRefs="CPD-270-atom8 CPD-270-atom9" order="1"/> <bond id="CPD-270-bond12" atomRefs="CPD-270-atom7 CPD-270-atom8" order="1"/> <bond id="CPD-270-bond13" atomRefs="CPD-270-atom5 CPD-270-atom7" order="1"/> <bond id="CPD-270-bond14" atomRefs="CPD-270-atom11 CPD-270-atom5" order="1"/> <bond id="CPD-270-bond15" atomRefs="CPD-270-atom6 CPD-270-atom12" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(NC1(C(OC(C(C1O)O)CO)O))(=O)[R]</string> </molecule> </cml>
<cml> <molecule id="Glucosyl-Cermaides" title="a D-glucosyl-N-acylsphingosine" formalCharge="0" dictRef="dictGlucosyl-Cermaides"> <atomArray> <atom id="Glucosyl-Cermaides-atom1" elementType="O" x2="745.0" y2="2185.0"/> <atom id="Glucosyl-Cermaides-atom2" elementType="C" x2="814.0" y2="2143.0"/> <atom id="Glucosyl-Cermaides-atom3" elementType="C" x2="814.0" y2="2063.0"/> <atom id="Glucosyl-Cermaides-atom4" elementType="C" x2="885.0" y2="2185.0"/> <atom id="Glucosyl-Cermaides-atom5" elementType="O" x2="885.0" y2="2022.0"/> <atom id="Glucosyl-Cermaides-atom6" elementType="C" x2="745.0" y2="2022.0"/> <atom id="Glucosyl-Cermaides-atom7" elementType="C" x2="955.0" y2="2143.0"/> <atom id="Glucosyl-Cermaides-atom8" elementType="O" x2="882.0" y2="2265.0"/> <atom id="Glucosyl-Cermaides-atom9" elementType="C" x2="955.0" y2="2063.0"/> <atom id="Glucosyl-Cermaides-atom10" elementType="O" x2="1026.0" y2="2185.0"/> <atom id="Glucosyl-Cermaides-atom11" elementType="O" x2="1026.0" y2="2022.0"/> <atom id="Glucosyl-Cermaides-atom12" elementType="C" x2="1099.0" y2="2063.0"/> <atom id="Glucosyl-Cermaides-atom13" elementType="C" x2="1168.0" y2="2019.0"/> <atom id="Glucosyl-Cermaides-atom14" elementType="C" x2="1240.0" y2="2060.0"/> <atom id="Glucosyl-Cermaides-atom15" elementType="N" x2="1168.0" y2="1938.0"/> <atom id="Glucosyl-Cermaides-atom16" elementType="C" x2="1312.0" y2="2019.0"/> <atom id="Glucosyl-Cermaides-atom17" elementType="O" x2="1243.0" y2="2145.0"/> <atom id="Glucosyl-Cermaides-atom18" elementType="C" x2="1237.0" y2="1894.0"/> <atom id="Glucosyl-Cermaides-atom19" elementType="C" x2="1384.0" y2="2060.0"/> <atom id="Glucosyl-Cermaides-atom20" elementType="O" x2="1237.0" y2="1813.0"/> <atom id="Glucosyl-Cermaides-atom21" elementType="R" x2="1309.0" y2="1935.0"/> <atom id="Glucosyl-Cermaides-atom22" elementType="C" x2="1456.0" y2="2016.0"/> <atom id="Glucosyl-Cermaides-atom23" elementType="C" x2="1527.0" y2="2057.0"/> <atom id="Glucosyl-Cermaides-atom24" elementType="C" x2="1600.0" y2="2016.0"/> <atom id="Glucosyl-Cermaides-atom25" elementType="C" x2="1671.0" y2="2055.0"/> <atom id="Glucosyl-Cermaides-atom26" elementType="C" x2="1744.0" y2="2012.0"/> <atom id="Glucosyl-Cermaides-atom27" elementType="C" x2="1815.0" y2="2055.0"/> <atom id="Glucosyl-Cermaides-atom28" elementType="C" x2="1888.0" y2="2012.0"/> <atom id="Glucosyl-Cermaides-atom29" elementType="C" x2="1959.0" y2="2052.0"/> <atom id="Glucosyl-Cermaides-atom30" elementType="C" x2="2032.0" y2="2010.0"/> <atom id="Glucosyl-Cermaides-atom31" elementType="C" x2="2103.0" y2="2052.0"/> <atom id="Glucosyl-Cermaides-atom32" elementType="C" x2="2176.0" y2="2010.0"/> <atom id="Glucosyl-Cermaides-atom33" elementType="C" x2="2247.0" y2="2049.0"/> <atom id="Glucosyl-Cermaides-atom34" elementType="C" x2="2319.0" y2="2007.0"/> <atom id="Glucosyl-Cermaides-atom35" elementType="O" x2="672.0" y2="2062.0"/> </atomArray> <bondArray> <bond id="Glucosyl-Cermaides-bond1" atomRefs="Glucosyl-Cermaides-atom2 Glucosyl-Cermaides-atom1" order="1"/> <bond id="Glucosyl-Cermaides-bond2" atomRefs="Glucosyl-Cermaides-atom2 Glucosyl-Cermaides-atom3" order="1"/> <bond id="Glucosyl-Cermaides-bond3" atomRefs="Glucosyl-Cermaides-atom2 Glucosyl-Cermaides-atom4" order="1"/> <bond id="Glucosyl-Cermaides-bond4" atomRefs="Glucosyl-Cermaides-atom3 Glucosyl-Cermaides-atom5" order="1"/> <bond id="Glucosyl-Cermaides-bond5" atomRefs="Glucosyl-Cermaides-atom3 Glucosyl-Cermaides-atom6" order="1"/> <bond id="Glucosyl-Cermaides-bond6" atomRefs="Glucosyl-Cermaides-atom4 Glucosyl-Cermaides-atom7" order="1"/> <bond id="Glucosyl-Cermaides-bond7" atomRefs="Glucosyl-Cermaides-atom4 Glucosyl-Cermaides-atom8" order="1"/> <bond id="Glucosyl-Cermaides-bond8" atomRefs="Glucosyl-Cermaides-atom5 Glucosyl-Cermaides-atom9" order="1"/> <bond id="Glucosyl-Cermaides-bond9" atomRefs="Glucosyl-Cermaides-atom7 Glucosyl-Cermaides-atom10" order="1"/> <bond id="Glucosyl-Cermaides-bond10" atomRefs="Glucosyl-Cermaides-atom9 Glucosyl-Cermaides-atom11" order="1"/> <bond id="Glucosyl-Cermaides-bond11" atomRefs="Glucosyl-Cermaides-atom7 Glucosyl-Cermaides-atom9" order="1"/> <bond id="Glucosyl-Cermaides-bond12" atomRefs="Glucosyl-Cermaides-atom11 Glucosyl-Cermaides-atom12" order="1"/> <bond id="Glucosyl-Cermaides-bond13" atomRefs="Glucosyl-Cermaides-atom12 Glucosyl-Cermaides-atom13" order="1"/> <bond id="Glucosyl-Cermaides-bond14" atomRefs="Glucosyl-Cermaides-atom13 Glucosyl-Cermaides-atom14" order="1"/> <bond id="Glucosyl-Cermaides-bond15" atomRefs="Glucosyl-Cermaides-atom13 Glucosyl-Cermaides-atom15" order="1"/> <bond id="Glucosyl-Cermaides-bond16" atomRefs="Glucosyl-Cermaides-atom14 Glucosyl-Cermaides-atom16" order="1"/> <bond id="Glucosyl-Cermaides-bond17" atomRefs="Glucosyl-Cermaides-atom14 Glucosyl-Cermaides-atom17" order="1"/> <bond id="Glucosyl-Cermaides-bond18" atomRefs="Glucosyl-Cermaides-atom15 Glucosyl-Cermaides-atom18" order="1"/> <bond id="Glucosyl-Cermaides-bond19" atomRefs="Glucosyl-Cermaides-atom16 Glucosyl-Cermaides-atom19" order="2"/> <bond id="Glucosyl-Cermaides-bond20" atomRefs="Glucosyl-Cermaides-atom18 Glucosyl-Cermaides-atom20" order="2"/> <bond id="Glucosyl-Cermaides-bond21" atomRefs="Glucosyl-Cermaides-atom18 Glucosyl-Cermaides-atom21" order="1"/> <bond id="Glucosyl-Cermaides-bond22" atomRefs="Glucosyl-Cermaides-atom19 Glucosyl-Cermaides-atom22" order="1"/> <bond id="Glucosyl-Cermaides-bond23" atomRefs="Glucosyl-Cermaides-atom22 Glucosyl-Cermaides-atom23" order="1"/> <bond id="Glucosyl-Cermaides-bond24" atomRefs="Glucosyl-Cermaides-atom23 Glucosyl-Cermaides-atom24" order="1"/> <bond id="Glucosyl-Cermaides-bond25" atomRefs="Glucosyl-Cermaides-atom24 Glucosyl-Cermaides-atom25" order="1"/> <bond id="Glucosyl-Cermaides-bond26" atomRefs="Glucosyl-Cermaides-atom25 Glucosyl-Cermaides-atom26" order="1"/> <bond id="Glucosyl-Cermaides-bond27" atomRefs="Glucosyl-Cermaides-atom26 Glucosyl-Cermaides-atom27" order="1"/> <bond id="Glucosyl-Cermaides-bond28" atomRefs="Glucosyl-Cermaides-atom27 Glucosyl-Cermaides-atom28" order="1"/> <bond id="Glucosyl-Cermaides-bond29" atomRefs="Glucosyl-Cermaides-atom28 Glucosyl-Cermaides-atom29" order="1"/> <bond id="Glucosyl-Cermaides-bond30" atomRefs="Glucosyl-Cermaides-atom29 Glucosyl-Cermaides-atom30" order="1"/> <bond id="Glucosyl-Cermaides-bond31" atomRefs="Glucosyl-Cermaides-atom30 Glucosyl-Cermaides-atom31" order="1"/> <bond id="Glucosyl-Cermaides-bond32" atomRefs="Glucosyl-Cermaides-atom31 Glucosyl-Cermaides-atom32" order="1"/> <bond id="Glucosyl-Cermaides-bond33" atomRefs="Glucosyl-Cermaides-atom32 Glucosyl-Cermaides-atom33" order="1"/> <bond id="Glucosyl-Cermaides-bond34" atomRefs="Glucosyl-Cermaides-atom33 Glucosyl-Cermaides-atom34" order="1"/> <bond id="Glucosyl-Cermaides-bond35" atomRefs="Glucosyl-Cermaides-atom6 Glucosyl-Cermaides-atom35" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(OC(C(O)C(O)C1O)OCC(NC([R])=O)C(O)C=CCCCCCCCCCCCCC)</string> </molecule> </cml>
<cml> <molecule id="Organo-Sulfates" title="an organosulfate" formalCharge="-1" dictRef="dictOrgano-Sulfates"> <atomArray> <atom id="Organo-Sulfates-atom1" elementType="O" x2="-9723.0" y2="-15027.0"/> <atom id="Organo-Sulfates-atom2" elementType="S" x2="-17973.0" y2="-15027.0"/> <atom id="Organo-Sulfates-atom3" elementType="O" x2="-26223.0" y2="-15027.0" formalCharge="-1"/> <atom id="Organo-Sulfates-atom4" elementType="O" x2="-17973.0" y2="-6777.0"/> <atom id="Organo-Sulfates-atom5" elementType="O" x2="-17973.0" y2="-23277.0"/> <atom id="Organo-Sulfates-atom6" elementType="R" x2="-1473.0" y2="-15027.0"/> </atomArray> <bondArray> <bond id="Organo-Sulfates-bond1" atomRefs="Organo-Sulfates-atom1 Organo-Sulfates-atom2" order="1"/> <bond id="Organo-Sulfates-bond2" atomRefs="Organo-Sulfates-atom2 Organo-Sulfates-atom3" order="1"/> <bond id="Organo-Sulfates-bond3" atomRefs="Organo-Sulfates-atom2 Organo-Sulfates-atom4" order="2"/> <bond id="Organo-Sulfates-bond4" atomRefs="Organo-Sulfates-atom2 Organo-Sulfates-atom5" order="2"/> <bond id="Organo-Sulfates-bond5" atomRefs="Organo-Sulfates-atom1 Organo-Sulfates-atom6" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">O([R])S(=O)(=O)[O-]</string> </molecule> </cml>
<cml> <molecule id="N-TETRADECANOYLGLYCYL-PEPTIDE" title="N-tetradecanoylglycyl-peptide" formalCharge="0" dictRef="dictN-TETRADECANOYLGLYCYL-PEPTIDE"> <atomArray> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom1" elementType="C" x2="60622.0" y2="-82599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom2" elementType="N" x2="84328.0" y2="-39402.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom3" elementType="O" x2="140850.0" y2="-10448.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom4" elementType="O" x2="96070.0" y2="-60651.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom5" elementType="O" x2="94434.0" y2="-1676.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom6" elementType="O" x2="130998.0" y2="-34352.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom7" elementType="R" x2="118514.0" y2="0.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom8" elementType="C" x2="48497.0" y2="-75599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom9" elementType="C" x2="36373.0" y2="-82599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom10" elementType="C" x2="24249.0" y2="-75599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom11" elementType="C" x2="12124.0" y2="-82599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom12" elementType="C" x2="0.0" y2="-75599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom13" elementType="C" x2="0.0" y2="-61599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom14" elementType="C" x2="12124.0" y2="-54599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom15" elementType="C" x2="24249.0" y2="-61599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom16" elementType="C" x2="36373.0" y2="-54599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom17" elementType="C" x2="48497.0" y2="-61599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom18" elementType="C" x2="60622.0" y2="-54599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom19" elementType="C" x2="72746.0" y2="-61599.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom20" elementType="N" x2="106945.0" y2="-21934.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom21" elementType="C" x2="130955.0" y2="-20352.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom22" elementType="C" x2="84094.0" y2="-53400.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom23" elementType="C" x2="94421.0" y2="-15676.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom24" elementType="C" x2="84351.0" y2="-25402.0"/> <atom id="N-TETRADECANOYLGLYCYL-PEPTIDE-atom25" elementType="C" x2="118479.0" y2="-14000.0"/> </atomArray> <bondArray> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond1" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom23 N-TETRADECANOYLGLYCYL-PEPTIDE-atom24" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond2" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom22 N-TETRADECANOYLGLYCYL-PEPTIDE-atom24" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond3" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom21 N-TETRADECANOYLGLYCYL-PEPTIDE-atom25" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond4" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom20 N-TETRADECANOYLGLYCYL-PEPTIDE-atom25" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond5" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom20 N-TETRADECANOYLGLYCYL-PEPTIDE-atom23" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond6" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom19 N-TETRADECANOYLGLYCYL-PEPTIDE-atom22" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond7" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom18 N-TETRADECANOYLGLYCYL-PEPTIDE-atom19" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond8" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom17 N-TETRADECANOYLGLYCYL-PEPTIDE-atom18" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond9" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom16 N-TETRADECANOYLGLYCYL-PEPTIDE-atom17" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond10" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom15 N-TETRADECANOYLGLYCYL-PEPTIDE-atom16" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond11" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom14 N-TETRADECANOYLGLYCYL-PEPTIDE-atom15" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond12" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom13 N-TETRADECANOYLGLYCYL-PEPTIDE-atom14" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond13" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom12 N-TETRADECANOYLGLYCYL-PEPTIDE-atom13" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond14" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom11 N-TETRADECANOYLGLYCYL-PEPTIDE-atom12" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond15" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom10 N-TETRADECANOYLGLYCYL-PEPTIDE-atom11" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond16" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom9 N-TETRADECANOYLGLYCYL-PEPTIDE-atom10" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond17" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom8 N-TETRADECANOYLGLYCYL-PEPTIDE-atom9" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond18" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom7 N-TETRADECANOYLGLYCYL-PEPTIDE-atom25" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond19" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom6 N-TETRADECANOYLGLYCYL-PEPTIDE-atom21" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond20" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom5 N-TETRADECANOYLGLYCYL-PEPTIDE-atom23" order="2"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond21" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom4 N-TETRADECANOYLGLYCYL-PEPTIDE-atom22" order="2"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond22" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom3 N-TETRADECANOYLGLYCYL-PEPTIDE-atom21" order="2"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond23" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom2 N-TETRADECANOYLGLYCYL-PEPTIDE-atom24" order="1"/> <bond id="N-TETRADECANOYLGLYCYL-PEPTIDE-bond24" atomRefs="N-TETRADECANOYLGLYCYL-PEPTIDE-atom1 N-TETRADECANOYLGLYCYL-PEPTIDE-atom8" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC(=O)C(N)C(=O)NC([R])C(=O)O</string> </molecule> </cml>
<atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom1" elementType="O" x2="13796.0" y2="-1650.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom2" elementType="C" x2="13796.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom3" elementType="C" x2="14511.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom4" elementType="C" x2="13082.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom5" elementType="C" x2="14511.0" y2="412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom6" elementType="C" x2="15225.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom7" elementType="C" x2="12367.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom8" elementType="C" x2="13082.0" y2="412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom9" elementType="C" x2="13796.0" y2="825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom10" elementType="C" x2="15225.0" y2="825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom11" elementType="C" x2="15940.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom12" elementType="C" x2="11653.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom13" elementType="C" x2="12367.0" y2="825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom14" elementType="O" x2="13796.0" y2="1650.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom15" elementType="C" x2="15940.0" y2="412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom16" elementType="C" x2="10939.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom17" elementType="C" x2="10224.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom18" elementType="C" x2="10939.0" y2="-1650.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom19" elementType="C" x2="9510.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom20" elementType="C" x2="8795.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom21" elementType="C" x2="8081.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom22" elementType="C" x2="7366.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom23" elementType="C" x2="8081.0" y2="-1650.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom24" elementType="C" x2="6652.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom25" elementType="C" x2="5937.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom26" elementType="C" x2="5223.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom27" elementType="C" x2="4508.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom28" elementType="C" x2="5223.0" y2="-1650.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom29" elementType="C" x2="3794.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom30" elementType="C" x2="3079.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom31" elementType="C" x2="2365.0" y2="-825.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom32" elementType="C" x2="1651.0" y2="-412.0"/> <atom id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom33" elementType="C" x2="2365.0" y2="-1650.0"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond1" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom1 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom2" order="2"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond2" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom2 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom3" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond3" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom2 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom4" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond4" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom3 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom5" order="2"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond5" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom3 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom6" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond6" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom4 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom7" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond7" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom4 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom8" order="2"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond8" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom5 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom9" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond9" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom5 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom10" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond10" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom6 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom11" order="2"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond11" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom7 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom12" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond12" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom8 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom13" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond13" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom9 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom14" order="2"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond14" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom10 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom15" order="2"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond15" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom12 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom16" order="2"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond16" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom16 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom17" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond17" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom16 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom18" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond18" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom17 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom19" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond19" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom19 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom20" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond20" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom20 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom21" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond21" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom21 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom22" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond22" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom21 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom23" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond23" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom22 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom24" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond24" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom24 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom25" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond25" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom25 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom26" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond26" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom26 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom27" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond27" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom26 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom28" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond28" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom27 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom29" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond29" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom29 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom30" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond30" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom30 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom31" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond31" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom31 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom32" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond32" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom31 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom33" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond33" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom8 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom9" order="1"/> <bond id="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-bond34" atomRefs="2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom11 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE-atom15" order="1"/> <formula concise="H 46 C 31 O 2"/> 450.703 CC2(C(=O)C1(C=CC=CC=1C(C=2CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)=O))
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id="OLEOYL-COA-atom67" elementType="P" x2="8150.0" y2="-14474.0"/> <bond id="OLEOYL-COA-bond1" atomRefs="OLEOYL-COA-atom62 OLEOYL-COA-atom63" order="1"/> <bond id="OLEOYL-COA-bond2" atomRefs="OLEOYL-COA-atom60 OLEOYL-COA-atom61" order="1"/> <bond id="OLEOYL-COA-bond3" atomRefs="OLEOYL-COA-atom59 OLEOYL-COA-atom62" order="1"/> <bond id="OLEOYL-COA-bond4" atomRefs="OLEOYL-COA-atom59 OLEOYL-COA-atom61" order="1"/> <bond id="OLEOYL-COA-bond5" atomRefs="OLEOYL-COA-atom58 OLEOYL-COA-atom64" order="1"/> <bond id="OLEOYL-COA-bond6" atomRefs="OLEOYL-COA-atom63 OLEOYL-COA-atom57" order="1"/> <bond id="OLEOYL-COA-bond7" atomRefs="OLEOYL-COA-atom57 OLEOYL-COA-atom56" order="2"/> <bond id="OLEOYL-COA-bond8" atomRefs="OLEOYL-COA-atom56 OLEOYL-COA-atom55" order="1"/> <bond id="OLEOYL-COA-bond9" atomRefs="OLEOYL-COA-atom54 OLEOYL-COA-atom58" order="1"/> <bond id="OLEOYL-COA-bond10" atomRefs="OLEOYL-COA-atom51 OLEOYL-COA-atom53" order="1"/> <bond id="OLEOYL-COA-bond11" atomRefs="OLEOYL-COA-atom50 OLEOYL-COA-atom67" order="1"/> <bond id="OLEOYL-COA-bond12" atomRefs="OLEOYL-COA-atom50 OLEOYL-COA-atom66" order="1"/> <bond id="OLEOYL-COA-bond13" atomRefs="OLEOYL-COA-atom49 OLEOYL-COA-atom65" order="1"/> <bond id="OLEOYL-COA-bond14" atomRefs="OLEOYL-COA-atom61 OLEOYL-COA-atom49" order="1"/> <bond id="OLEOYL-COA-bond15" atomRefs="OLEOYL-COA-atom48 OLEOYL-COA-atom62" order="1"/> <bond id="OLEOYL-COA-bond16" atomRefs="OLEOYL-COA-atom48 OLEOYL-COA-atom60" order="1"/> <bond id="OLEOYL-COA-bond17" atomRefs="OLEOYL-COA-atom47 OLEOYL-COA-atom67" order="1"/> <bond id="OLEOYL-COA-bond18" atomRefs="OLEOYL-COA-atom46 OLEOYL-COA-atom66" order="1"/> <bond id="OLEOYL-COA-bond19" atomRefs="OLEOYL-COA-atom45 OLEOYL-COA-atom54" order="1"/> <bond id="OLEOYL-COA-bond20" atomRefs="OLEOYL-COA-atom44 OLEOYL-COA-atom52" order="1"/> <bond id="OLEOYL-COA-bond21" atomRefs="OLEOYL-COA-atom56 OLEOYL-COA-atom43" order="1"/> <bond id="OLEOYL-COA-bond22" atomRefs="OLEOYL-COA-atom42 OLEOYL-COA-atom57" order="1"/> <bond id="OLEOYL-COA-bond23" atomRefs="OLEOYL-COA-atom55 OLEOYL-COA-atom41" order="2"/> <bond id="OLEOYL-COA-bond24" atomRefs="OLEOYL-COA-atom40 OLEOYL-COA-atom64" order="1"/> <bond id="OLEOYL-COA-bond25" atomRefs="OLEOYL-COA-atom40 OLEOYL-COA-atom47" order="1"/> <bond id="OLEOYL-COA-bond26" atomRefs="OLEOYL-COA-atom60 OLEOYL-COA-atom39" order="1"/> <bond id="OLEOYL-COA-bond27" atomRefs="OLEOYL-COA-atom39 OLEOYL-COA-atom46" order="1"/> <bond id="OLEOYL-COA-bond28" atomRefs="OLEOYL-COA-atom38 OLEOYL-COA-atom52" order="1"/> <bond id="OLEOYL-COA-bond29" atomRefs="OLEOYL-COA-atom37 OLEOYL-COA-atom53" order="1"/> <bond id="OLEOYL-COA-bond30" atomRefs="OLEOYL-COA-atom36 OLEOYL-COA-atom51" order="1"/> <bond id="OLEOYL-COA-bond31" atomRefs="OLEOYL-COA-atom35 OLEOYL-COA-atom45" order="1"/> <bond id="OLEOYL-COA-bond32" atomRefs="OLEOYL-COA-atom35 OLEOYL-COA-atom38" order="1"/> <bond id="OLEOYL-COA-bond33" atomRefs="OLEOYL-COA-atom34 OLEOYL-COA-atom44" order="1"/> <bond id="OLEOYL-COA-bond34" atomRefs="OLEOYL-COA-atom34 OLEOYL-COA-atom36" order="1"/> <bond id="OLEOYL-COA-bond35" atomRefs="OLEOYL-COA-atom33 OLEOYL-COA-atom37" order="1"/> <bond id="OLEOYL-COA-bond36" atomRefs="OLEOYL-COA-atom32 OLEOYL-COA-atom33" order="1"/> <bond id="OLEOYL-COA-bond37" atomRefs="OLEOYL-COA-atom31 OLEOYL-COA-atom32" order="1"/> <bond id="OLEOYL-COA-bond38" atomRefs="OLEOYL-COA-atom29 OLEOYL-COA-atom31" order="1"/> <bond id="OLEOYL-COA-bond39" atomRefs="OLEOYL-COA-atom28 OLEOYL-COA-atom30" order="1"/> <bond id="OLEOYL-COA-bond40" atomRefs="OLEOYL-COA-atom27 OLEOYL-COA-atom30" order="1"/> <bond id="OLEOYL-COA-bond41" atomRefs="OLEOYL-COA-atom26 OLEOYL-COA-atom29" order="1"/> <bond id="OLEOYL-COA-bond42" atomRefs="OLEOYL-COA-atom25 OLEOYL-COA-atom28" order="1"/> <bond id="OLEOYL-COA-bond43" atomRefs="OLEOYL-COA-atom24 OLEOYL-COA-atom27" order="1"/> <bond id="OLEOYL-COA-bond44" atomRefs="OLEOYL-COA-atom23 OLEOYL-COA-atom26" order="1"/> <bond id="OLEOYL-COA-bond45" atomRefs="OLEOYL-COA-atom22 OLEOYL-COA-atom25" order="1"/> <bond id="OLEOYL-COA-bond46" atomRefs="OLEOYL-COA-atom21 OLEOYL-COA-atom24" order="1"/> <bond id="OLEOYL-COA-bond47" atomRefs="OLEOYL-COA-atom20 OLEOYL-COA-atom63" order="1"/> <bond id="OLEOYL-COA-bond48" atomRefs="OLEOYL-COA-atom43 OLEOYL-COA-atom20" order="2"/> <bond id="OLEOYL-COA-bond49" atomRefs="OLEOYL-COA-atom19 OLEOYL-COA-atom42" order="2"/> <bond id="OLEOYL-COA-bond50" atomRefs="OLEOYL-COA-atom41 OLEOYL-COA-atom19" order="1"/> <bond id="OLEOYL-COA-bond51" atomRefs="OLEOYL-COA-atom18 OLEOYL-COA-atom23" order="1"/> <bond id="OLEOYL-COA-bond52" atomRefs="OLEOYL-COA-atom17 OLEOYL-COA-atom22" order="1"/> <bond id="OLEOYL-COA-bond53" atomRefs="OLEOYL-COA-atom17 OLEOYL-COA-atom18" order="2"/> <bond id="OLEOYL-COA-bond54" atomRefs="OLEOYL-COA-atom16 OLEOYL-COA-atom67" order="1"/> <bond id="OLEOYL-COA-bond55" atomRefs="OLEOYL-COA-atom15 OLEOYL-COA-atom66" order="1"/> <bond id="OLEOYL-COA-bond56" atomRefs="OLEOYL-COA-atom14 OLEOYL-COA-atom65" order="1"/> <bond id="OLEOYL-COA-bond57" atomRefs="OLEOYL-COA-atom13 OLEOYL-COA-atom65" order="1"/> <bond id="OLEOYL-COA-bond58" atomRefs="OLEOYL-COA-atom59 OLEOYL-COA-atom12" order="1"/> <bond id="OLEOYL-COA-bond59" atomRefs="OLEOYL-COA-atom11 OLEOYL-COA-atom58" order="1"/> <bond id="OLEOYL-COA-bond60" atomRefs="OLEOYL-COA-atom10 OLEOYL-COA-atom67" order="2"/> <bond id="OLEOYL-COA-bond61" atomRefs="OLEOYL-COA-atom9 OLEOYL-COA-atom66" order="2"/> <bond id="OLEOYL-COA-bond62" atomRefs="OLEOYL-COA-atom8 OLEOYL-COA-atom65" order="2"/> <bond id="OLEOYL-COA-bond63" atomRefs="OLEOYL-COA-atom7 OLEOYL-COA-atom54" order="2"/> <bond id="OLEOYL-COA-bond64" atomRefs="OLEOYL-COA-atom6 OLEOYL-COA-atom53" order="2"/> <bond id="OLEOYL-COA-bond65" atomRefs="OLEOYL-COA-atom5 OLEOYL-COA-atom52" order="2"/> <bond id="OLEOYL-COA-bond66" atomRefs="OLEOYL-COA-atom4 OLEOYL-COA-atom55" order="1"/> <bond id="OLEOYL-COA-bond67" atomRefs="OLEOYL-COA-atom3 OLEOYL-COA-atom64" order="1"/> <bond id="OLEOYL-COA-bond68" atomRefs="OLEOYL-COA-atom2 OLEOYL-COA-atom64" order="1"/> <bond id="OLEOYL-COA-bond69" atomRefs="OLEOYL-COA-atom1 OLEOYL-COA-atom21" order="1"/> <formula concise="H 64 P 3 S 1 O 17 N 7 C 39"/> 1027.953 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(OP(=O)([O-])[O-])1)N3(C=NC2(C(N)=NC=NC=23)))
<atom id="URIDINE-atom1" elementType="C" x2="0.0" y2="825.0"/> <atom id="URIDINE-atom2" elementType="N" x2="0.0" y2="0.0"/> <atom id="URIDINE-atom3" elementType="O" x2="-667.0" y2="1310.0"/> <atom id="URIDINE-atom4" elementType="C" x2="668.0" y2="1310.0"/> <atom id="URIDINE-atom5" elementType="C" x2="714.0" y2="-412.0"/> <atom id="URIDINE-atom6" elementType="C" x2="-714.0" y2="-412.0"/> <atom id="URIDINE-atom7" elementType="C" x2="-412.0" y2="2095.0"/> <atom id="URIDINE-atom8" elementType="C" x2="412.0" y2="2095.0"/> <atom id="URIDINE-atom9" elementType="O" x2="1452.0" y2="1055.0"/> <atom id="URIDINE-atom10" elementType="N" x2="714.0" y2="-1238.0"/> <atom id="URIDINE-atom11" elementType="O" x2="1429.0" y2="0.0"/> <atom id="URIDINE-atom12" elementType="C" x2="-714.0" y2="-1238.0"/> <atom id="URIDINE-atom13" elementType="O" x2="898.0" y2="2762.0"/> <atom id="URIDINE-atom14" elementType="C" x2="0.0" y2="-1650.0"/> <atom id="URIDINE-atom15" elementType="C" x2="-897.0" y2="2762.0"/> <atom id="URIDINE-atom16" elementType="O" x2="-562.0" y2="3516.0"/> <atom id="URIDINE-atom17" elementType="O" x2="0.0" y2="-2475.0"/> <bond id="URIDINE-bond1" atomRefs="URIDINE-atom1 URIDINE-atom2" order="1"/> <bond id="URIDINE-bond2" atomRefs="URIDINE-atom1 URIDINE-atom3" order="1"/> <bond id="URIDINE-bond3" atomRefs="URIDINE-atom1 URIDINE-atom4" order="1"/> <bond id="URIDINE-bond4" atomRefs="URIDINE-atom2 URIDINE-atom5" order="1"/> <bond id="URIDINE-bond5" atomRefs="URIDINE-atom2 URIDINE-atom6" order="1"/> <bond id="URIDINE-bond6" atomRefs="URIDINE-atom3 URIDINE-atom7" order="1"/> <bond id="URIDINE-bond7" atomRefs="URIDINE-atom4 URIDINE-atom8" order="1"/> <bond id="URIDINE-bond8" atomRefs="URIDINE-atom4 URIDINE-atom9" order="1"/> <bond id="URIDINE-bond9" atomRefs="URIDINE-atom5 URIDINE-atom10" order="1"/> <bond id="URIDINE-bond10" atomRefs="URIDINE-atom5 URIDINE-atom11" order="2"/> <bond id="URIDINE-bond11" atomRefs="URIDINE-atom6 URIDINE-atom12" order="2"/> <bond id="URIDINE-bond12" atomRefs="URIDINE-atom7 URIDINE-atom15" order="1"/> <bond id="URIDINE-bond13" atomRefs="URIDINE-atom8 URIDINE-atom13" order="1"/> <bond id="URIDINE-bond14" atomRefs="URIDINE-atom10 URIDINE-atom14" order="1"/> <bond id="URIDINE-bond15" atomRefs="URIDINE-atom14 URIDINE-atom17" order="2"/> <bond id="URIDINE-bond16" atomRefs="URIDINE-atom7 URIDINE-atom8" order="1"/> <bond id="URIDINE-bond17" atomRefs="URIDINE-atom12 URIDINE-atom14" order="1"/> <bond id="URIDINE-bond18" atomRefs="URIDINE-atom15 URIDINE-atom16" order="1"/> <formula concise="H 12 O 6 N 2 C 9"/> 244.204 C1(C(O)C(C(CO)O1)O)N2(C=CC(=O)NC(=O)2)
<cml> <molecule id="Sphingoids" title="a sphingoid base" formalCharge="0" dictRef="dictSphingoids"> <atomArray> <atom id="Sphingoids-atom1" elementType="O" x2="-8044.0" y2="-2858.0"/> <atom id="Sphingoids-atom2" elementType="C" x2="-7329.0" y2="-3270.0"/> <atom id="Sphingoids-atom3" elementType="C" x2="-6615.0" y2="-2858.0"/> <atom id="Sphingoids-atom4" elementType="C" x2="-5900.0" y2="-3270.0"/> <atom id="Sphingoids-atom5" elementType="R" x2="-5186.0" y2="-2858.0"/> <atom id="Sphingoids-atom6" elementType="O" x2="-5900.0" y2="-4096.0"/> <atom id="Sphingoids-atom7" elementType="N" x2="-6615.0" y2="-2033.0"/> </atomArray> <bondArray> <bond id="Sphingoids-bond1" atomRefs="Sphingoids-atom1 Sphingoids-atom2" order="1"/> <bond id="Sphingoids-bond2" atomRefs="Sphingoids-atom2 Sphingoids-atom3" order="1"/> <bond id="Sphingoids-bond3" atomRefs="Sphingoids-atom3 Sphingoids-atom4" order="1"/> <bond id="Sphingoids-bond4" atomRefs="Sphingoids-atom4 Sphingoids-atom5" order="1"/> <bond id="Sphingoids-bond5" atomRefs="Sphingoids-atom4 Sphingoids-atom6" order="1"/> <bond id="Sphingoids-bond6" atomRefs="Sphingoids-atom3 Sphingoids-atom7" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)([R])C(N)CO</string> </molecule> </cml>
<atom id="GERANYL-PP-atom1" elementType="O" x2="12140.0" y2="-35206.0"/> <atom id="GERANYL-PP-atom2" elementType="C" x2="-4680.0" y2="-34732.0"/> <atom id="GERANYL-PP-atom3" elementType="O" x2="20710.0" y2="-26955.0" formalCharge="-1"/> <atom id="GERANYL-PP-atom4" elementType="P" x2="38957.0" y2="-35206.0"/> <atom id="GERANYL-PP-atom5" elementType="C" x2="-11822.0" y2="-38859.0"/> <atom id="GERANYL-PP-atom6" elementType="O" x2="38957.0" y2="-43459.0"/> <atom id="GERANYL-PP-atom7" elementType="P" x2="20710.0" y2="-35206.0"/> <atom id="GERANYL-PP-atom8" elementType="C" x2="-33243.0" y2="-34732.0"/> <atom id="GERANYL-PP-atom9" elementType="C" x2="2937.0" y2="-39494.0"/> <atom id="GERANYL-PP-atom10" elementType="C" x2="-47371.0" y2="-34732.0"/> <atom id="GERANYL-PP-atom11" elementType="C" x2="-40227.0" y2="-38859.0"/> <atom id="GERANYL-PP-atom12" elementType="C" x2="-11822.0" y2="-47112.0"/> <atom id="GERANYL-PP-atom13" elementType="O" x2="29119.0" y2="-35206.0"/> <atom id="GERANYL-PP-atom14" elementType="O" x2="38957.0" y2="-26955.0" formalCharge="-1"/> <atom id="GERANYL-PP-atom15" elementType="O" x2="47210.0" y2="-35206.0" formalCharge="-1"/> <atom id="GERANYL-PP-atom16" elementType="O" x2="20710.0" y2="-43459.0"/> <atom id="GERANYL-PP-atom17" elementType="C" x2="-18962.0" y2="-34732.0"/> <atom id="GERANYL-PP-atom18" elementType="C" x2="-40227.0" y2="-47112.0"/> <atom id="GERANYL-PP-atom19" elementType="C" x2="-26106.0" y2="-38859.0"/> <bond id="GERANYL-PP-bond1" atomRefs="GERANYL-PP-atom19 GERANYL-PP-atom17" order="1"/> <bond id="GERANYL-PP-bond2" atomRefs="GERANYL-PP-atom18 GERANYL-PP-atom11" order="1"/> <bond id="GERANYL-PP-bond3" atomRefs="GERANYL-PP-atom17 GERANYL-PP-atom5" order="1"/> <bond id="GERANYL-PP-bond4" atomRefs="GERANYL-PP-atom16 GERANYL-PP-atom7" order="2"/> <bond id="GERANYL-PP-bond5" atomRefs="GERANYL-PP-atom15 GERANYL-PP-atom4" order="1"/> <bond id="GERANYL-PP-bond6" atomRefs="GERANYL-PP-atom14 GERANYL-PP-atom4" order="1"/> <bond id="GERANYL-PP-bond7" atomRefs="GERANYL-PP-atom13 GERANYL-PP-atom4" order="1"/> <bond id="GERANYL-PP-bond8" atomRefs="GERANYL-PP-atom12 GERANYL-PP-atom5" order="1"/> <bond id="GERANYL-PP-bond9" atomRefs="GERANYL-PP-atom11 GERANYL-PP-atom8" order="2"/> <bond id="GERANYL-PP-bond10" atomRefs="GERANYL-PP-atom10 GERANYL-PP-atom11" order="1"/> <bond id="GERANYL-PP-bond11" atomRefs="GERANYL-PP-atom9 GERANYL-PP-atom1" order="1"/> <bond id="GERANYL-PP-bond12" atomRefs="GERANYL-PP-atom8 GERANYL-PP-atom19" order="1"/> <bond id="GERANYL-PP-bond13" atomRefs="GERANYL-PP-atom7 GERANYL-PP-atom13" order="1"/> <bond id="GERANYL-PP-bond14" atomRefs="GERANYL-PP-atom6 GERANYL-PP-atom4" order="2"/> <bond id="GERANYL-PP-bond15" atomRefs="GERANYL-PP-atom5 GERANYL-PP-atom2" order="2"/> <bond id="GERANYL-PP-bond16" atomRefs="GERANYL-PP-atom3 GERANYL-PP-atom7" order="1"/> <bond id="GERANYL-PP-bond17" atomRefs="GERANYL-PP-atom2 GERANYL-PP-atom9" order="1"/> <bond id="GERANYL-PP-bond18" atomRefs="GERANYL-PP-atom1 GERANYL-PP-atom7" order="1"/> <formula concise="H 17 P 2 C 10 O 7"/> 311.188 C(C=C(C)CCC=C(C)C)OP([O-])(OP(=O)([O-])[O-])=O
<cml> <molecule id="PROTEIN-L-BETA-ISOASPARTATES" title="a [protein]-L-beta-isoaspartate" formalCharge="0"> <atomArray> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom1" elementType="C" x2="-5643.0" y2="-3852.0"/> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom2" elementType="C" x2="1501.0" y2="8523.0"/> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom3" elementType="Protein" x2="8646.0" y2="-3852.0"/> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom4" elementType="C" x2="-5643.0" y2="4398.0"/> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom5" elementType="C" x2="1501.0" y2="-7977.0"/> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom6" elementType="O" x2="1501.0" y2="-16227.0"/> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom7" elementType="N" x2="-12788.0" y2="8523.0"/> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom8" elementType="Protein" x2="-23214.0" y2="3794.0"/> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom9" elementType="O" x2="1501.0" y2="16773.0"/> <atom id="PROTEIN-L-BETA-ISOASPARTATES-atom10" elementType="O" x2="9158.0" y2="5452.0"/> </atomArray> <bondArray> <bond id="PROTEIN-L-BETA-ISOASPARTATES-bond1" atomRefs="PROTEIN-L-BETA-ISOASPARTATES-atom7 PROTEIN-L-BETA-ISOASPARTATES-atom8" order="1"/> <bond id="PROTEIN-L-BETA-ISOASPARTATES-bond2" atomRefs="PROTEIN-L-BETA-ISOASPARTATES-atom5 PROTEIN-L-BETA-ISOASPARTATES-atom6" order="2"/> <bond id="PROTEIN-L-BETA-ISOASPARTATES-bond3" atomRefs="PROTEIN-L-BETA-ISOASPARTATES-atom4 PROTEIN-L-BETA-ISOASPARTATES-atom7" order="1"/> <bond id="PROTEIN-L-BETA-ISOASPARTATES-bond4" atomRefs="PROTEIN-L-BETA-ISOASPARTATES-atom2 PROTEIN-L-BETA-ISOASPARTATES-atom9" order="2"/> <bond id="PROTEIN-L-BETA-ISOASPARTATES-bond5" atomRefs="PROTEIN-L-BETA-ISOASPARTATES-atom2 PROTEIN-L-BETA-ISOASPARTATES-atom10" order="1"/> <bond id="PROTEIN-L-BETA-ISOASPARTATES-bond6" atomRefs="PROTEIN-L-BETA-ISOASPARTATES-atom4 PROTEIN-L-BETA-ISOASPARTATES-atom2" order="1"/> <bond id="PROTEIN-L-BETA-ISOASPARTATES-bond7" atomRefs="PROTEIN-L-BETA-ISOASPARTATES-atom1 PROTEIN-L-BETA-ISOASPARTATES-atom4" order="1"/> <bond id="PROTEIN-L-BETA-ISOASPARTATES-bond8" atomRefs="PROTEIN-L-BETA-ISOASPARTATES-atom5 PROTEIN-L-BETA-ISOASPARTATES-atom3" order="1"/> <bond id="PROTEIN-L-BETA-ISOASPARTATES-bond9" atomRefs="PROTEIN-L-BETA-ISOASPARTATES-atom5 PROTEIN-L-BETA-ISOASPARTATES-atom1" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(CC([Protein])=O)N[Protein])(O)=O</string> </molecule> </cml>
<cml> <molecule id="Ribonucleoside-Monophosphates" title="a ribonucleoside monophosphate" formalCharge="-2" dictRef="dictRibonucleoside-Monophosphates"> <atomArray> <atom id="Ribonucleoside-Monophosphates-atom1" elementType="O" x2="8291000.0" y2="-3.3446e+7"/> <atom id="Ribonucleoside-Monophosphates-atom2" elementType="O" x2="4.1709e+7" y2="0.0"/> <atom id="Ribonucleoside-Monophosphates-atom3" elementType="O" x2="2.3761e+7" y2="-1000.0"/> <atom id="Ribonucleoside-Monophosphates-atom4" elementType="O" x2="0.0" y2="-2.5215002e+7" formalCharge="-1"/> <atom id="Ribonucleoside-Monophosphates-atom5" elementType="O" x2="8313000.0" y2="-1.6947e+7" formalCharge="-1"/> <atom id="Ribonucleoside-Monophosphates-atom6" elementType="R" x2="4.7255996e+7" y2="-1.707e+7"/> <atom id="Ribonucleoside-Monophosphates-atom7" elementType="C" x2="1.8215e+7" y2="-1.707e+7"/> <atom id="Ribonucleoside-Monophosphates-atom8" elementType="O" x2="1.65e+7" y2="-2.514e+7"/> <atom id="Ribonucleoside-Monophosphates-atom9" elementType="O" x2="3.2735e+7" y2="-1.937e+7"/> <atom id="Ribonucleoside-Monophosphates-atom10" elementType="C" x2="3.686e+7" y2="-6675000.0"/> <atom id="Ribonucleoside-Monophosphates-atom11" elementType="C" x2="2.861e+7" y2="-6675000.0"/> <atom id="Ribonucleoside-Monophosphates-atom12" elementType="C" x2="3.941e+7" y2="-1.4521e+7"/> <atom id="Ribonucleoside-Monophosphates-atom13" elementType="C" x2="2.6061e+7" y2="-1.4521e+7"/> <atom id="Ribonucleoside-Monophosphates-atom14" elementType="P" x2="8250000.0" y2="-2.5196e+7"/> </atomArray> <bondArray> <bond id="Ribonucleoside-Monophosphates-bond1" atomRefs="Ribonucleoside-Monophosphates-atom11 Ribonucleoside-Monophosphates-atom13" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond2" atomRefs="Ribonucleoside-Monophosphates-atom10 Ribonucleoside-Monophosphates-atom12" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond3" atomRefs="Ribonucleoside-Monophosphates-atom10 Ribonucleoside-Monophosphates-atom11" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond4" atomRefs="Ribonucleoside-Monophosphates-atom9 Ribonucleoside-Monophosphates-atom13" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond5" atomRefs="Ribonucleoside-Monophosphates-atom9 Ribonucleoside-Monophosphates-atom12" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond6" atomRefs="Ribonucleoside-Monophosphates-atom8 Ribonucleoside-Monophosphates-atom14" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond7" atomRefs="Ribonucleoside-Monophosphates-atom13 Ribonucleoside-Monophosphates-atom7" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond8" atomRefs="Ribonucleoside-Monophosphates-atom7 Ribonucleoside-Monophosphates-atom8" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond9" atomRefs="Ribonucleoside-Monophosphates-atom12 Ribonucleoside-Monophosphates-atom6" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond10" atomRefs="Ribonucleoside-Monophosphates-atom5 Ribonucleoside-Monophosphates-atom14" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond11" atomRefs="Ribonucleoside-Monophosphates-atom4 Ribonucleoside-Monophosphates-atom14" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond12" atomRefs="Ribonucleoside-Monophosphates-atom11 Ribonucleoside-Monophosphates-atom3" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond13" atomRefs="Ribonucleoside-Monophosphates-atom10 Ribonucleoside-Monophosphates-atom2" order="1"/> <bond id="Ribonucleoside-Monophosphates-bond14" atomRefs="Ribonucleoside-Monophosphates-atom1 Ribonucleoside-Monophosphates-atom14" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(=O)([O-])[O-])C1(OC([R])C(O)C(O)1)</string> </molecule> </cml>
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id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom20" elementType="C" x2="29712.0" y2="-25749.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom21" elementType="N" x2="100185.0" y2="-19639.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom22" elementType="N" x2="8250.0" y2="-21621.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom23" elementType="O" x2="36809.0" y2="-30206.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom24" elementType="O" x2="86984.0" y2="-37138.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom25" elementType="O" x2="58595.0" y2="-23767.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom26" elementType="O" x2="72789.0" y2="-21621.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom27" elementType="O" x2="22615.0" y2="-38127.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom28" elementType="C" x2="108441.0" y2="-19639.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom29" elementType="C" 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id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom39" elementType="C" x2="62059.0" y2="-9902.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom40" elementType="C" x2="86984.0" y2="-20633.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom41" elementType="C" x2="64370.0" y2="-17829.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom42" elementType="C" x2="93917.0" y2="-24261.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom43" elementType="C" x2="15347.0" y2="-25749.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom44" elementType="C" x2="79722.0" y2="-25255.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom45" elementType="C" x2="15347.0" y2="-33999.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom46" elementType="C" x2="29712.0" y2="-33999.0"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond1" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom43 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom45" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond2" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom40 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom44" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond3" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom40 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom42" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond4" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom39 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom41" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond5" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom38 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom39" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond6" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom37 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom38" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond7" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom36 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom45" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond8" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom35 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom37" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond9" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom34 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom44" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond10" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom33 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom42" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond11" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom32 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom43" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond12" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom31 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom36" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond13" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom46 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom30" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond14" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom27 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom46" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond15" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom27 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom45" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond16" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom44 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom26" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond17" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom41 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom26" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond18" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom25 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom41" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond19" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom25 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom35" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond20" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom24 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom34" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond21" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom24 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom33" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond22" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom46 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom23" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond23" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom43 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom22" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond24" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom22 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom29" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond25" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom42 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom21" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond26" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom21 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom28" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond27" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom20 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom46" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond28" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom20 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom32" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond29" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom35 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom19" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond30" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom19 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom23" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond31" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom34 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom18" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond32" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom17 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom31" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond33" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom40 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom16" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond34" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom39 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom15" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond35" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom38 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom14" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond36" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom37 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom13" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond37" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom12 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom36" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond38" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom33 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom11" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond39" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom32 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom10" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond40" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom9 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom31" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond41" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom8 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom30" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond42" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom7 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom18" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond43" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom6 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom17" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond44" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom5 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom30" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond45" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom4 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom29" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond46" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom3 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom28" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond47" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom2 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom29" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-bond48" atomRefs="ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom1 ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA-atom28" order="1"/> <formula concise="H 41 N 2 O 19 C 25"/> 673.601 CC(=O)NC3(C(O)OC(CO)C(OC2(OC(COC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)CO)C(=O)[O-])C(O)C(O)C(O)2))C(O)3)
<atom id="RIBOSE-1-ARSENATE-atom1" elementType="O" x2="14803.0" y2="-7195.0"/> <atom id="RIBOSE-1-ARSENATE-atom2" elementType="O" x2="22488.0" y2="-14878.0" formalCharge="-1"/> <atom id="RIBOSE-1-ARSENATE-atom3" elementType="C" x2="-14878.0" y2="-3202.0"/> <atom id="RIBOSE-1-ARSENATE-atom4" elementType="C" x2="5988.0" y2="-8851.0"/> <atom id="RIBOSE-1-ARSENATE-atom5" elementType="C" x2="-10886.0" y2="-16762.0"/> <atom id="RIBOSE-1-ARSENATE-atom6" elementType="O" x2="5988.0" y2="-14878.0"/> <atom id="RIBOSE-1-ARSENATE-atom7" elementType="C" x2="1997.0" y2="-16762.0"/> <atom id="RIBOSE-1-ARSENATE-atom8" elementType="O" x2="14803.0" y2="-22563.0" formalCharge="-1"/> <atom id="RIBOSE-1-ARSENATE-atom9" elementType="O" x2="-22563.0" y2="-3202.0"/> <atom id="RIBOSE-1-ARSENATE-atom10" elementType="C" x2="-14878.0" y2="-8851.0"/> <atom id="RIBOSE-1-ARSENATE-atom11" elementType="O" x2="-10886.0" y2="-21358.0"/> <atom id="RIBOSE-1-ARSENATE-atom12" elementType="O" x2="1997.0" y2="-21358.0"/> <atom id="RIBOSE-1-ARSENATE-atom13" elementType="O" x2="-4483.0" y2="-2899.0"/> <atom id="RIBOSE-1-ARSENATE-atom14" elementType="AS" x2="14803.0" y2="-14878.0"/> <bond id="RIBOSE-1-ARSENATE-bond1" atomRefs="RIBOSE-1-ARSENATE-atom1 RIBOSE-1-ARSENATE-atom14" order="2"/> <bond id="RIBOSE-1-ARSENATE-bond2" atomRefs="RIBOSE-1-ARSENATE-atom2 RIBOSE-1-ARSENATE-atom14" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond3" atomRefs="RIBOSE-1-ARSENATE-atom3 RIBOSE-1-ARSENATE-atom10" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond4" atomRefs="RIBOSE-1-ARSENATE-atom4 RIBOSE-1-ARSENATE-atom7" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond5" atomRefs="RIBOSE-1-ARSENATE-atom5 RIBOSE-1-ARSENATE-atom7" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond6" atomRefs="RIBOSE-1-ARSENATE-atom6 RIBOSE-1-ARSENATE-atom4" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond7" atomRefs="RIBOSE-1-ARSENATE-atom8 RIBOSE-1-ARSENATE-atom14" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond8" atomRefs="RIBOSE-1-ARSENATE-atom9 RIBOSE-1-ARSENATE-atom3" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond9" atomRefs="RIBOSE-1-ARSENATE-atom10 RIBOSE-1-ARSENATE-atom13" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond10" atomRefs="RIBOSE-1-ARSENATE-atom10 RIBOSE-1-ARSENATE-atom5" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond11" atomRefs="RIBOSE-1-ARSENATE-atom14 RIBOSE-1-ARSENATE-atom6" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond12" atomRefs="RIBOSE-1-ARSENATE-atom11 RIBOSE-1-ARSENATE-atom5" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond13" atomRefs="RIBOSE-1-ARSENATE-atom12 RIBOSE-1-ARSENATE-atom7" order="1"/> <bond id="RIBOSE-1-ARSENATE-bond14" atomRefs="RIBOSE-1-ARSENATE-atom13 RIBOSE-1-ARSENATE-atom4" order="1"/> <formula concise="H 9 AS 1 C 5 O 8"/> 272.043 C(O)C1(C(O)C(O)C(O1)O[As]([O-])([O-])=O)
<cml> <molecule id="Heparan-sulfate-D-glucuronate" title="[heparan-sulfate]-beta-D-glucuronate" formalCharge="0" dictRef="dictHeparan-sulfate-D-glucuronate"> <atomArray> <atom id="Heparan-sulfate-D-glucuronate-atom1" elementType="O" x2="1303.0" y2="1165.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom2" elementType="O" x2="1160.0" y2="1165.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom3" elementType="O" x2="1303.0" y2="1329.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom4" elementType="O" x2="1161.0" y2="1412.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom5" elementType="O" x2="1017.0" y2="1082.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom6" elementType="O" x2="946.0" y2="1205.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom7" elementType="C" x2="1232.0" y2="1206.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom8" elementType="C" x2="1232.0" y2="1288.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom9" elementType="C" x2="1089.0" y2="1205.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom10" elementType="C" x2="1161.0" y2="1329.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom11" elementType="C" x2="1089.0" y2="1287.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom12" elementType="C" x2="1017.0" y2="1165.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom13" elementType="O" x2="1017.0" y2="1329.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom14" elementType="R1" x2="946.0" y2="1370.0"/> <atom id="Heparan-sulfate-D-glucuronate-atom15" elementType="R2" x2="1375.0" y2="1123.0"/> </atomArray> <bondArray> <bond id="Heparan-sulfate-D-glucuronate-bond1" atomRefs="Heparan-sulfate-D-glucuronate-atom7 Heparan-sulfate-D-glucuronate-atom1" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond2" atomRefs="Heparan-sulfate-D-glucuronate-atom2 Heparan-sulfate-D-glucuronate-atom7" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond3" atomRefs="Heparan-sulfate-D-glucuronate-atom2 Heparan-sulfate-D-glucuronate-atom9" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond4" atomRefs="Heparan-sulfate-D-glucuronate-atom8 Heparan-sulfate-D-glucuronate-atom3" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond5" atomRefs="Heparan-sulfate-D-glucuronate-atom10 Heparan-sulfate-D-glucuronate-atom4" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond6" atomRefs="Heparan-sulfate-D-glucuronate-atom5 Heparan-sulfate-D-glucuronate-atom12" order="2"/> <bond id="Heparan-sulfate-D-glucuronate-bond7" atomRefs="Heparan-sulfate-D-glucuronate-atom6 Heparan-sulfate-D-glucuronate-atom12" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond8" atomRefs="Heparan-sulfate-D-glucuronate-atom7 Heparan-sulfate-D-glucuronate-atom8" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond9" atomRefs="Heparan-sulfate-D-glucuronate-atom8 Heparan-sulfate-D-glucuronate-atom10" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond10" atomRefs="Heparan-sulfate-D-glucuronate-atom9 Heparan-sulfate-D-glucuronate-atom11" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond11" atomRefs="Heparan-sulfate-D-glucuronate-atom9 Heparan-sulfate-D-glucuronate-atom12" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond12" atomRefs="Heparan-sulfate-D-glucuronate-atom10 Heparan-sulfate-D-glucuronate-atom11" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond13" atomRefs="Heparan-sulfate-D-glucuronate-atom11 Heparan-sulfate-D-glucuronate-atom13" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond14" atomRefs="Heparan-sulfate-D-glucuronate-atom13 Heparan-sulfate-D-glucuronate-atom14" order="1"/> <bond id="Heparan-sulfate-D-glucuronate-bond15" atomRefs="Heparan-sulfate-D-glucuronate-atom1 Heparan-sulfate-D-glucuronate-atom15" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(C(C(O[R1])C(C(O)=O)O1)O)O)O[R2]</string> </molecule> </cml>
<cml> <molecule id="Triacylglycerols" title="a triacylglycerol" formalCharge="0" dictRef="dictTriacylglycerols"> <atomArray> <atom id="Triacylglycerols-atom1" elementType="O" x2="2143.0" y2="-1238.0"/> <atom id="Triacylglycerols-atom2" elementType="O" x2="714.0" y2="-2887.0"/> <atom id="Triacylglycerols-atom3" elementType="R1" x2="2857.0" y2="0.0"/> <atom id="Triacylglycerols-atom4" elementType="C" x2="0.0" y2="-1650.0"/> <atom id="Triacylglycerols-atom5" elementType="C" x2="714.0" y2="-412.0"/> <atom id="Triacylglycerols-atom6" elementType="O" x2="1429.0" y2="0.0"/> <atom id="Triacylglycerols-atom7" elementType="O" x2="1429.0" y2="-1650.0"/> <atom id="Triacylglycerols-atom8" elementType="C" x2="2143.0" y2="-412.0"/> <atom id="Triacylglycerols-atom9" elementType="C" x2="1429.0" y2="-2474.0"/> <atom id="Triacylglycerols-atom10" elementType="C" x2="714.0" y2="-1238.0"/> <atom id="Triacylglycerols-atom11" elementType="O" x2="0.0" y2="-2474.0"/> <atom id="Triacylglycerols-atom12" elementType="C" x2="-714.0" y2="-2954.0"/> <atom id="Triacylglycerols-atom13" elementType="O" x2="-714.0" y2="-3779.0"/> <atom id="Triacylglycerols-atom14" elementType="R2" x2="2143.0" y2="-2888.0"/> <atom id="Triacylglycerols-atom15" elementType="R3" x2="-1399.0" y2="-2494.0"/> </atomArray> <bondArray> <bond id="Triacylglycerols-bond1" atomRefs="Triacylglycerols-atom1 Triacylglycerols-atom8" order="2"/> <bond id="Triacylglycerols-bond2" atomRefs="Triacylglycerols-atom2 Triacylglycerols-atom9" order="2"/> <bond id="Triacylglycerols-bond3" atomRefs="Triacylglycerols-atom11 Triacylglycerols-atom4" order="1"/> <bond id="Triacylglycerols-bond4" atomRefs="Triacylglycerols-atom3 Triacylglycerols-atom8" order="1"/> <bond id="Triacylglycerols-bond5" atomRefs="Triacylglycerols-atom14 Triacylglycerols-atom9" order="1"/> <bond id="Triacylglycerols-bond6" atomRefs="Triacylglycerols-atom4 Triacylglycerols-atom10" order="1"/> <bond id="Triacylglycerols-bond7" atomRefs="Triacylglycerols-atom5 Triacylglycerols-atom6" order="1"/> <bond id="Triacylglycerols-bond8" atomRefs="Triacylglycerols-atom5 Triacylglycerols-atom10" order="1"/> <bond id="Triacylglycerols-bond9" atomRefs="Triacylglycerols-atom6 Triacylglycerols-atom8" order="1"/> <bond id="Triacylglycerols-bond10" atomRefs="Triacylglycerols-atom7 Triacylglycerols-atom9" order="1"/> <bond id="Triacylglycerols-bond11" atomRefs="Triacylglycerols-atom10 Triacylglycerols-atom7" order="1"/> <bond id="Triacylglycerols-bond12" atomRefs="Triacylglycerols-atom11 Triacylglycerols-atom12" order="1"/> <bond id="Triacylglycerols-bond13" atomRefs="Triacylglycerols-atom12 Triacylglycerols-atom15" order="1"/> <bond id="Triacylglycerols-bond14" atomRefs="Triacylglycerols-atom12 Triacylglycerols-atom13" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(OC([R2])=O)COC(=O)[R3])OC([R1])=O</string> </molecule> </cml>
<cml> <molecule id="Chitodextrins" title="a chitodextrin" formalCharge="0" dictRef="dictChitodextrins"> <atomArray> <atom id="Chitodextrins-atom1" elementType="C" x2="16485.0" y2="53056.0"/> <atom id="Chitodextrins-atom2" elementType="C" x2="16485.0" y2="61306.0"/> <atom id="Chitodextrins-atom3" elementType="O" x2="9340.0" y2="48931.0"/> <atom id="Chitodextrins-atom4" elementType="C" x2="9340.0" y2="65431.0"/> <atom id="Chitodextrins-atom5" elementType="C" x2="2195.0" y2="53056.0"/> <atom id="Chitodextrins-atom6" elementType="C" x2="2195.0" y2="61306.0"/> <atom id="Chitodextrins-atom7" elementType="C" x2="37844.0" y2="39798.0"/> <atom id="Chitodextrins-atom8" elementType="C" x2="37844.0" y2="31548.0"/> <atom id="Chitodextrins-atom9" elementType="O" x2="25130.0" y2="47911.0"/> <atom id="Chitodextrins-atom10" elementType="C" x2="45023.0" y2="43974.0"/> <atom id="Chitodextrins-atom11" elementType="O" x2="45023.0" y2="27406.0"/> <atom id="Chitodextrins-atom12" elementType="C" x2="30768.0" y2="27406.0"/> <atom id="Chitodextrins-atom13" elementType="C" x2="52237.0" y2="39798.0"/> <atom id="Chitodextrins-atom14" elementType="O" x2="45023.0" y2="52189.0"/> <atom id="Chitodextrins-atom15" elementType="C" x2="52237.0" y2="31548.0"/> <atom id="Chitodextrins-atom16" elementType="O" x2="23623.0" y2="31514.0"/> <atom id="Chitodextrins-atom17" elementType="N" x2="57195.0" y2="43974.0"/> <atom id="Chitodextrins-atom18" elementType="O" x2="61833.0" y2="28476.0"/> <atom id="Chitodextrins-atom19" elementType="C" x2="73464.0" y2="21297.0"/> <atom id="Chitodextrins-atom20" elementType="C" x2="73464.0" y2="13082.0"/> <atom id="Chitodextrins-atom21" elementType="C" x2="80610.0" y2="25508.0"/> <atom id="Chitodextrins-atom22" elementType="O" x2="80610.0" y2="9009.0"/> <atom id="Chitodextrins-atom23" elementType="C" x2="66424.0" y2="9009.0"/> <atom id="Chitodextrins-atom24" elementType="C" x2="87824.0" y2="21297.0"/> <atom id="Chitodextrins-atom25" elementType="O" x2="80610.0" y2="33757.0"/> <atom id="Chitodextrins-atom26" elementType="C" x2="87824.0" y2="13082.0"/> <atom id="Chitodextrins-atom27" elementType="O" x2="59866.0" y2="12565.0"/> <atom id="Chitodextrins-atom28" elementType="N" x2="94968.0" y2="25508.0"/> <atom id="Chitodextrins-atom29" elementType="O" x2="94968.0" y2="9009.0"/> <atom id="Chitodextrins-atom30" elementType="C" x2="94895.0" y2="33758.0"/> <atom id="Chitodextrins-atom31" elementType="C" x2="102002.0" y2="37947.0"/> <atom id="Chitodextrins-atom32" elementType="O" x2="87713.0" y2="37818.0"/> <atom id="Chitodextrins-atom33" elementType="C" x2="57151.0" y2="52224.0"/> <atom id="Chitodextrins-atom34" elementType="C" x2="62087.0" y2="54300.0"/> <atom id="Chitodextrins-atom35" elementType="O" x2="52171.0" y2="56311.0"/> <atom id="Chitodextrins-atom36" elementType="O" x2="9042.0" y2="72985.0"/> <atom id="Chitodextrins-atom37" elementType="C" x2="-4950.0" y2="48931.0"/> <atom id="Chitodextrins-atom38" elementType="O" x2="-12094.0" y2="53056.0"/> <atom id="Chitodextrins-atom39" elementType="O" x2="-4950.0" y2="65431.0"/> <atom id="Chitodextrins-atom40" elementType="N" x2="23629.0" y2="65431.0"/> <atom id="Chitodextrins-atom41" elementType="C" x2="23629.0" y2="73681.0"/> <atom id="Chitodextrins-atom42" elementType="C" x2="30774.0" y2="77807.0"/> <atom id="Chitodextrins-atom43" elementType="O" x2="16484.0" y2="77806.0"/> <atom id="Chitodextrins-atom44" elementType="R1" x2="-12095.0" y2="69556.0"/> <atom id="Chitodextrins-atom45" elementType="R2" x2="102113.0" y2="4884.0"/> </atomArray> <bondArray> <bond id="Chitodextrins-bond1" atomRefs="Chitodextrins-atom2 Chitodextrins-atom1" order="1"/> <bond id="Chitodextrins-bond2" atomRefs="Chitodextrins-atom3 Chitodextrins-atom1" order="1"/> <bond id="Chitodextrins-bond3" atomRefs="Chitodextrins-atom1 Chitodextrins-atom9" order="1"/> <bond id="Chitodextrins-bond4" atomRefs="Chitodextrins-atom4 Chitodextrins-atom2" order="1"/> <bond id="Chitodextrins-bond5" atomRefs="Chitodextrins-atom2 Chitodextrins-atom40" order="1"/> <bond id="Chitodextrins-bond6" atomRefs="Chitodextrins-atom5 Chitodextrins-atom3" order="1"/> <bond id="Chitodextrins-bond7" atomRefs="Chitodextrins-atom6 Chitodextrins-atom4" order="1"/> <bond id="Chitodextrins-bond8" atomRefs="Chitodextrins-atom4 Chitodextrins-atom36" order="1"/> <bond id="Chitodextrins-bond9" atomRefs="Chitodextrins-atom6 Chitodextrins-atom5" order="1"/> <bond id="Chitodextrins-bond10" atomRefs="Chitodextrins-atom5 Chitodextrins-atom37" order="1"/> <bond id="Chitodextrins-bond11" atomRefs="Chitodextrins-atom6 Chitodextrins-atom39" order="1"/> <bond id="Chitodextrins-bond12" atomRefs="Chitodextrins-atom7 Chitodextrins-atom8" order="1"/> <bond id="Chitodextrins-bond13" atomRefs="Chitodextrins-atom7 Chitodextrins-atom9" order="1"/> <bond id="Chitodextrins-bond14" atomRefs="Chitodextrins-atom7 Chitodextrins-atom10" order="1"/> <bond id="Chitodextrins-bond15" atomRefs="Chitodextrins-atom8 Chitodextrins-atom11" order="1"/> <bond id="Chitodextrins-bond16" atomRefs="Chitodextrins-atom8 Chitodextrins-atom12" order="1"/> <bond id="Chitodextrins-bond17" atomRefs="Chitodextrins-atom10 Chitodextrins-atom13" order="1"/> <bond id="Chitodextrins-bond18" atomRefs="Chitodextrins-atom10 Chitodextrins-atom14" order="1"/> <bond id="Chitodextrins-bond19" atomRefs="Chitodextrins-atom11 Chitodextrins-atom15" order="1"/> <bond id="Chitodextrins-bond20" atomRefs="Chitodextrins-atom12 Chitodextrins-atom16" order="1"/> <bond id="Chitodextrins-bond21" atomRefs="Chitodextrins-atom13 Chitodextrins-atom17" order="1"/> <bond id="Chitodextrins-bond22" atomRefs="Chitodextrins-atom13 Chitodextrins-atom15" order="1"/> <bond id="Chitodextrins-bond23" atomRefs="Chitodextrins-atom15 Chitodextrins-atom18" order="1"/> <bond id="Chitodextrins-bond24" atomRefs="Chitodextrins-atom17 Chitodextrins-atom33" order="1"/> <bond id="Chitodextrins-bond25" atomRefs="Chitodextrins-atom19 Chitodextrins-atom18" order="1"/> <bond id="Chitodextrins-bond26" atomRefs="Chitodextrins-atom19 Chitodextrins-atom20" order="1"/> <bond id="Chitodextrins-bond27" atomRefs="Chitodextrins-atom19 Chitodextrins-atom21" order="1"/> <bond id="Chitodextrins-bond28" atomRefs="Chitodextrins-atom20 Chitodextrins-atom22" order="1"/> <bond id="Chitodextrins-bond29" atomRefs="Chitodextrins-atom20 Chitodextrins-atom23" order="1"/> <bond id="Chitodextrins-bond30" atomRefs="Chitodextrins-atom21 Chitodextrins-atom24" order="1"/> <bond id="Chitodextrins-bond31" atomRefs="Chitodextrins-atom21 Chitodextrins-atom25" order="1"/> <bond id="Chitodextrins-bond32" atomRefs="Chitodextrins-atom22 Chitodextrins-atom26" order="1"/> <bond id="Chitodextrins-bond33" atomRefs="Chitodextrins-atom23 Chitodextrins-atom27" order="1"/> <bond id="Chitodextrins-bond34" atomRefs="Chitodextrins-atom24 Chitodextrins-atom28" order="1"/> <bond id="Chitodextrins-bond35" atomRefs="Chitodextrins-atom24 Chitodextrins-atom26" order="1"/> <bond id="Chitodextrins-bond36" atomRefs="Chitodextrins-atom26 Chitodextrins-atom29" order="1"/> <bond id="Chitodextrins-bond37" atomRefs="Chitodextrins-atom28 Chitodextrins-atom30" order="1"/> <bond id="Chitodextrins-bond38" atomRefs="Chitodextrins-atom30 Chitodextrins-atom31" order="1"/> <bond id="Chitodextrins-bond39" atomRefs="Chitodextrins-atom30 Chitodextrins-atom32" order="2"/> <bond id="Chitodextrins-bond40" atomRefs="Chitodextrins-atom33 Chitodextrins-atom34" order="1"/> <bond id="Chitodextrins-bond41" atomRefs="Chitodextrins-atom33 Chitodextrins-atom35" order="2"/> <bond id="Chitodextrins-bond42" atomRefs="Chitodextrins-atom37 Chitodextrins-atom38" order="1"/> <bond id="Chitodextrins-bond43" atomRefs="Chitodextrins-atom40 Chitodextrins-atom41" order="1"/> <bond id="Chitodextrins-bond44" atomRefs="Chitodextrins-atom41 Chitodextrins-atom42" order="1"/> <bond id="Chitodextrins-bond45" atomRefs="Chitodextrins-atom41 Chitodextrins-atom43" order="2"/> <bond id="Chitodextrins-bond46" atomRefs="Chitodextrins-atom39 Chitodextrins-atom44" order="1"/> <bond id="Chitodextrins-bond47" atomRefs="Chitodextrins-atom29 Chitodextrins-atom45" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C3(OC(OC1(C(O)C(C(O[R2])OC(CO)1)NC(=O)C))C(NC(=O)C)C(O)C(OC2(OC(CO)C(O[R1])C(O)C(NC(=O)C)2))3)</string> </molecule> </cml>
<cml> <molecule id="CPD-405" title="a phosphatidyl-N-methylethanolamine" formalCharge="0" dictRef="dictCPD-405"> <atomArray> <atom id="CPD-405-atom1" elementType="O" x2="22910.0" y2="121000.0"/> <atom id="CPD-405-atom2" elementType="C" x2="94370.0" y2="79750.0"/> <atom id="CPD-405-atom3" elementType="C" x2="165820.0" y2="121000.0"/> <atom id="CPD-405-atom4" elementType="C" x2="94370.0" y2="-2750.0"/> <atom id="CPD-405-atom5" elementType="O" x2="165820.0" y2="-44000.0"/> <atom id="CPD-405-atom6" elementType="C" x2="165820.0" y2="-126500.0"/> <atom id="CPD-405-atom7" elementType="O" x2="94370.0" y2="-167750.0"/> <atom id="CPD-405-atom8" elementType="O" x2="165820.0" y2="203500.0"/> <atom id="CPD-405-atom9" elementType="P" x2="251010.0" y2="203970.0"/> <atom id="CPD-405-atom10" elementType="O" x2="333220.0" y2="203500.0"/> <atom id="CPD-405-atom11" elementType="O" x2="251030.0" y2="286470.0"/> <atom id="CPD-405-atom12" elementType="O" x2="254030.0" y2="121520.0" formalCharge="-1"/> <atom id="CPD-405-atom13" elementType="C" x2="374870.0" y2="274720.0"/> <atom id="CPD-405-atom14" elementType="C" x2="455990.0" y2="276100.0"/> <atom id="CPD-405-atom15" elementType="N" x2="499010.0" y2="345480.0" formalCharge="1"/> <atom id="CPD-405-atom16" elementType="C" x2="617270.0" y2="349150.0"/> <atom id="CPD-405-atom17" elementType="C" x2="22460.0" y2="203500.0"/> <atom id="CPD-405-atom18" elementType="O" x2="93500.0" y2="244760.0"/> <atom id="CPD-405-atom19" elementType="R" x2="237260.0" y2="-167750.0"/> <atom id="CPD-405-atom20" elementType="R" x2="-48980.0" y2="244750.0"/> </atomArray> <bondArray> <bond id="CPD-405-bond1" atomRefs="CPD-405-atom17 CPD-405-atom18" order="2"/> <bond id="CPD-405-bond2" atomRefs="CPD-405-atom1 CPD-405-atom17" order="1"/> <bond id="CPD-405-bond3" atomRefs="CPD-405-atom15 CPD-405-atom16" order="1"/> <bond id="CPD-405-bond4" atomRefs="CPD-405-atom14 CPD-405-atom15" order="1"/> <bond id="CPD-405-bond5" atomRefs="CPD-405-atom13 CPD-405-atom14" order="1"/> <bond id="CPD-405-bond6" atomRefs="CPD-405-atom10 CPD-405-atom13" order="1"/> <bond id="CPD-405-bond7" atomRefs="CPD-405-atom9 CPD-405-atom12" order="1"/> <bond id="CPD-405-bond8" atomRefs="CPD-405-atom9 CPD-405-atom11" order="2"/> <bond id="CPD-405-bond9" atomRefs="CPD-405-atom9 CPD-405-atom10" order="1"/> <bond id="CPD-405-bond10" atomRefs="CPD-405-atom8 CPD-405-atom9" order="1"/> <bond id="CPD-405-bond11" atomRefs="CPD-405-atom3 CPD-405-atom8" order="1"/> <bond id="CPD-405-bond12" atomRefs="CPD-405-atom6 CPD-405-atom7" order="2"/> <bond id="CPD-405-bond13" atomRefs="CPD-405-atom5 CPD-405-atom6" order="1"/> <bond id="CPD-405-bond14" atomRefs="CPD-405-atom4 CPD-405-atom5" order="1"/> <bond id="CPD-405-bond15" atomRefs="CPD-405-atom2 CPD-405-atom4" order="1"/> <bond id="CPD-405-bond16" atomRefs="CPD-405-atom2 CPD-405-atom3" order="1"/> <bond id="CPD-405-bond17" atomRefs="CPD-405-atom1 CPD-405-atom2" order="1"/> <bond id="CPD-405-bond18" atomRefs="CPD-405-atom6 CPD-405-atom19" order="1"/> <bond id="CPD-405-bond19" atomRefs="CPD-405-atom17 CPD-405-atom20" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(OC([R])=O)COC([R])=O)OP(OCC[N+]C)(=O)[O-]</string> </molecule> </cml>
<cml> <molecule id="Short-Heparan-Fragments" title="short heparan sulfate fragments" formalCharge="-2"> <atomArray> <atom id="Short-Heparan-Fragments-atom1" elementType="S" x2="1230.0" y2="1519.0"/> <atom id="Short-Heparan-Fragments-atom2" elementType="O" x2="1570.0" y2="1003.0"/> <atom id="Short-Heparan-Fragments-atom3" elementType="O" x2="1413.0" y2="1008.0"/> <atom id="Short-Heparan-Fragments-atom4" elementType="O" x2="1239.0" y2="1191.0"/> <atom id="Short-Heparan-Fragments-atom5" elementType="O" x2="1413.0" y2="1256.0"/> <atom id="Short-Heparan-Fragments-atom6" elementType="O" x2="1064.0" y2="1208.0"/> <atom id="Short-Heparan-Fragments-atom7" elementType="O" x2="1230.0" y2="1431.0"/> <atom id="Short-Heparan-Fragments-atom8" elementType="O" x2="921.0" y2="1373.0"/> <atom id="Short-Heparan-Fragments-atom9" elementType="O" x2="1064.0" y2="1457.0"/> <atom id="Short-Heparan-Fragments-atom10" elementType="O" x2="1197.0" y2="1049.0"/> <atom id="Short-Heparan-Fragments-atom11" elementType="O" x2="922.0" y2="1126.0"/> <atom id="Short-Heparan-Fragments-atom12" elementType="O" x2="849.0" y2="1250.0"/> <atom id="Short-Heparan-Fragments-atom13" elementType="O" x2="1230.0" y2="1607.0" formalCharge="-1"/> <atom id="Short-Heparan-Fragments-atom14" elementType="O" x2="1319.0" y2="1519.0"/> <atom id="Short-Heparan-Fragments-atom15" elementType="O" x2="1143.0" y2="1519.0"/> <atom id="Short-Heparan-Fragments-atom16" elementType="C" x2="1413.0" y2="1173.0"/> <atom id="Short-Heparan-Fragments-atom17" elementType="C" x2="1484.0" y2="1131.0"/> <atom id="Short-Heparan-Fragments-atom18" elementType="C" x2="1340.0" y2="1131.0"/> <atom id="Short-Heparan-Fragments-atom19" elementType="C" x2="1484.0" y2="1049.0"/> <atom id="Short-Heparan-Fragments-atom20" elementType="C" x2="1340.0" y2="1049.0"/> <atom id="Short-Heparan-Fragments-atom21" elementType="C" x2="1136.0" y2="1250.0"/> <atom id="Short-Heparan-Fragments-atom22" elementType="C" x2="1136.0" y2="1332.0"/> <atom id="Short-Heparan-Fragments-atom23" elementType="C" x2="1064.0" y2="1373.0"/> <atom id="Short-Heparan-Fragments-atom24" elementType="C" x2="993.0" y2="1332.0"/> <atom id="Short-Heparan-Fragments-atom25" elementType="C" x2="993.0" y2="1250.0"/> <atom id="Short-Heparan-Fragments-atom26" elementType="C" x2="1269.0" y2="1008.0"/> <atom id="Short-Heparan-Fragments-atom27" elementType="C" x2="922.0" y2="1208.0"/> <atom id="Short-Heparan-Fragments-atom28" elementType="R1" x2="849.0" y2="1415.0"/> <atom id="Short-Heparan-Fragments-atom29" elementType="R2" x2="1648.0" y2="963.0"/> <atom id="Short-Heparan-Fragments-atom30" elementType="S" x2="1114.0" y2="1049.0"/> <atom id="Short-Heparan-Fragments-atom31" elementType="O" x2="1031.0" y2="1049.0" formalCharge="-1"/> <atom id="Short-Heparan-Fragments-atom32" elementType="O" x2="1114.0" y2="1132.0"/> <atom id="Short-Heparan-Fragments-atom33" elementType="O" x2="1114.0" y2="966.0"/> <atom id="Short-Heparan-Fragments-atom34" elementType="N" x2="1555.0" y2="1172.0"/> <atom id="Short-Heparan-Fragments-atom35" elementType="C" x2="1555.0" y2="1255.0"/> <atom id="Short-Heparan-Fragments-atom36" elementType="O" x2="1514.0" y2="1326.0"/> <atom id="Short-Heparan-Fragments-atom37" elementType="C" x2="1627.0" y2="1296.0"/> </atomArray> <bondArray> <bond id="Short-Heparan-Fragments-bond1" atomRefs="Short-Heparan-Fragments-atom1 Short-Heparan-Fragments-atom7" order="1"/> <bond id="Short-Heparan-Fragments-bond2" atomRefs="Short-Heparan-Fragments-atom1 Short-Heparan-Fragments-atom13" order="1"/> <bond id="Short-Heparan-Fragments-bond3" atomRefs="Short-Heparan-Fragments-atom1 Short-Heparan-Fragments-atom14" order="2"/> <bond id="Short-Heparan-Fragments-bond4" atomRefs="Short-Heparan-Fragments-atom1 Short-Heparan-Fragments-atom15" order="2"/> <bond id="Short-Heparan-Fragments-bond5" atomRefs="Short-Heparan-Fragments-atom19 Short-Heparan-Fragments-atom2" order="1"/> <bond id="Short-Heparan-Fragments-bond6" atomRefs="Short-Heparan-Fragments-atom3 Short-Heparan-Fragments-atom19" order="1"/> <bond id="Short-Heparan-Fragments-bond7" atomRefs="Short-Heparan-Fragments-atom3 Short-Heparan-Fragments-atom20" order="1"/> <bond id="Short-Heparan-Fragments-bond8" atomRefs="Short-Heparan-Fragments-atom18 Short-Heparan-Fragments-atom4" order="1"/> <bond id="Short-Heparan-Fragments-bond9" atomRefs="Short-Heparan-Fragments-atom21 Short-Heparan-Fragments-atom4" order="1"/> <bond id="Short-Heparan-Fragments-bond10" atomRefs="Short-Heparan-Fragments-atom16 Short-Heparan-Fragments-atom5" order="1"/> <bond id="Short-Heparan-Fragments-bond11" atomRefs="Short-Heparan-Fragments-atom6 Short-Heparan-Fragments-atom21" order="1"/> <bond id="Short-Heparan-Fragments-bond12" atomRefs="Short-Heparan-Fragments-atom6 Short-Heparan-Fragments-atom25" order="1"/> <bond id="Short-Heparan-Fragments-bond13" atomRefs="Short-Heparan-Fragments-atom22 Short-Heparan-Fragments-atom7" order="1"/> <bond id="Short-Heparan-Fragments-bond14" atomRefs="Short-Heparan-Fragments-atom24 Short-Heparan-Fragments-atom8" order="1"/> <bond id="Short-Heparan-Fragments-bond15" atomRefs="Short-Heparan-Fragments-atom23 Short-Heparan-Fragments-atom9" order="1"/> <bond id="Short-Heparan-Fragments-bond16" atomRefs="Short-Heparan-Fragments-atom10 Short-Heparan-Fragments-atom26" order="1"/> <bond id="Short-Heparan-Fragments-bond17" atomRefs="Short-Heparan-Fragments-atom11 Short-Heparan-Fragments-atom27" order="2"/> <bond id="Short-Heparan-Fragments-bond18" atomRefs="Short-Heparan-Fragments-atom12 Short-Heparan-Fragments-atom27" order="1"/> <bond id="Short-Heparan-Fragments-bond19" atomRefs="Short-Heparan-Fragments-atom16 Short-Heparan-Fragments-atom17" order="1"/> <bond id="Short-Heparan-Fragments-bond20" atomRefs="Short-Heparan-Fragments-atom16 Short-Heparan-Fragments-atom18" order="1"/> <bond id="Short-Heparan-Fragments-bond21" atomRefs="Short-Heparan-Fragments-atom17 Short-Heparan-Fragments-atom19" order="1"/> <bond id="Short-Heparan-Fragments-bond22" atomRefs="Short-Heparan-Fragments-atom18 Short-Heparan-Fragments-atom20" order="1"/> <bond id="Short-Heparan-Fragments-bond23" atomRefs="Short-Heparan-Fragments-atom20 Short-Heparan-Fragments-atom26" order="1"/> <bond id="Short-Heparan-Fragments-bond24" atomRefs="Short-Heparan-Fragments-atom21 Short-Heparan-Fragments-atom22" order="1"/> <bond id="Short-Heparan-Fragments-bond25" atomRefs="Short-Heparan-Fragments-atom22 Short-Heparan-Fragments-atom23" order="1"/> <bond id="Short-Heparan-Fragments-bond26" atomRefs="Short-Heparan-Fragments-atom23 Short-Heparan-Fragments-atom24" order="1"/> <bond id="Short-Heparan-Fragments-bond27" atomRefs="Short-Heparan-Fragments-atom24 Short-Heparan-Fragments-atom25" order="1"/> <bond id="Short-Heparan-Fragments-bond28" atomRefs="Short-Heparan-Fragments-atom25 Short-Heparan-Fragments-atom27" order="1"/> <bond id="Short-Heparan-Fragments-bond29" atomRefs="Short-Heparan-Fragments-atom8 Short-Heparan-Fragments-atom28" order="1"/> <bond id="Short-Heparan-Fragments-bond30" atomRefs="Short-Heparan-Fragments-atom2 Short-Heparan-Fragments-atom29" order="1"/> <bond id="Short-Heparan-Fragments-bond31" atomRefs="Short-Heparan-Fragments-atom10 Short-Heparan-Fragments-atom30" order="1"/> <bond id="Short-Heparan-Fragments-bond32" atomRefs="Short-Heparan-Fragments-atom30 Short-Heparan-Fragments-atom31" order="1"/> <bond id="Short-Heparan-Fragments-bond33" atomRefs="Short-Heparan-Fragments-atom30 Short-Heparan-Fragments-atom32" order="2"/> <bond id="Short-Heparan-Fragments-bond34" atomRefs="Short-Heparan-Fragments-atom30 Short-Heparan-Fragments-atom33" order="2"/> <bond id="Short-Heparan-Fragments-bond35" atomRefs="Short-Heparan-Fragments-atom17 Short-Heparan-Fragments-atom34" order="1"/> <bond id="Short-Heparan-Fragments-bond36" atomRefs="Short-Heparan-Fragments-atom34 Short-Heparan-Fragments-atom35" order="1"/> <bond id="Short-Heparan-Fragments-bond37" atomRefs="Short-Heparan-Fragments-atom35 Short-Heparan-Fragments-atom36" order="2"/> <bond id="Short-Heparan-Fragments-bond38" atomRefs="Short-Heparan-Fragments-atom35 Short-Heparan-Fragments-atom37" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(=O)NC1(C(OC(COS(=O)(=O)[O-])C(C1O)OC2(C(C(C(C(C(O)=O)O2)O[R1])O)OS(=O)(=O)[O-]))O[R2])</string> </molecule> </cml>
<cml> <molecule id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA" title="alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R" formalCharge="0" dictRef="dictALPHA-N-ACETYLNEURAMINYL-23-ETCETERA"> <atomArray> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom1" elementType="C" x2="10945.0" y2="-953.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom2" elementType="O" x2="8526.0" y2="0.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom3" elementType="O" x2="5326.0" y2="-6767.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom4" elementType="O" x2="12240.0" y2="-7403.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom5" elementType="O" x2="0.0" y2="-9650.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom6" elementType="O" x2="7647.0" y2="-6792.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom7" elementType="O" x2="11116.0" y2="-6547.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom8" elementType="O" x2="7134.0" y2="-1100.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom9" elementType="O" x2="11116.0" y2="-5155.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom10" elementType="O" x2="0.0" y2="-5448.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom11" elementType="O" x2="2418.0" y2="-4031.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom12" elementType="R" x2="4837.0" y2="-9650.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom13" elementType="C" x2="10847.0" y2="-7403.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom14" elementType="C" x2="0.0" y2="-8258.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom15" elementType="C" x2="7134.0" y2="-5301.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom16" elementType="N" x2="9553.0" y2="-2370.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom17" elementType="O" x2="4862.0" y2="-8258.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom18" elementType="O" x2="2418.0" y2="-8258.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom19" elementType="O" x2="6035.0" y2="-3274.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom20" elementType="O" x2="4862.0" y2="-5448.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom21" elementType="C" x2="9553.0" y2="-953.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom22" elementType="C" x2="6499.0" y2="-6010.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom23" elementType="C" x2="9724.0" y2="-6547.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom24" elementType="C" x2="7134.0" y2="-2517.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom25" elementType="C" x2="9724.0" y2="-5155.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom26" elementType="C" x2="1222.0" y2="-6132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom27" elementType="C" x2="2418.0" y2="-5448.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom28" elementType="C" x2="1222.0" y2="-7549.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom29" elementType="C" x2="8453.0" y2="-4544.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom30" elementType="C" x2="3640.0" y2="-7549.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom31" elementType="C" x2="8453.0" y2="-3127.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom32" elementType="C" x2="3640.0" y2="-6132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom33" elementType="C" x2="6035.0" y2="-4666.0"/> </atomArray> <bondArray> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond1" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom30 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom32" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond2" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom29 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom31" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond3" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom27 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom32" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond4" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom26 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom28" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond5" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom26 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom27" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond6" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom25 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom29" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond7" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom24 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom31" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond8" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom23 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom25" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond9" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom33 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom22" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond10" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom20 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom33" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond11" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom32 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom20" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond12" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom19 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom33" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond13" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom19 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom24" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond14" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom18 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom30" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond15" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom18 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom28" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond16" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom30 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom17" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond17" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom31 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom16" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond18" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom16 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom21" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond19" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom15 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom33" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond20" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom15 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom29" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond21" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom28 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom14" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond22" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom13 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom23" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond23" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom12 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom17" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond24" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom27 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom11" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond25" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom26 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom10" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond26" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom9 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom25" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond27" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom24 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom8" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond28" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom7 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom23" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond29" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom6 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom22" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond30" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom5 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom14" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond31" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom4 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom13" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond32" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom3 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom22" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond33" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom2 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom21" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-bond34" atomRefs="ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom1 ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(=O)NC1(C(O)OC(CC(C(O)C(O)CO)1)(OC2(C(O)C(O)C(CO)OC(O[R])2))C(=O)O)</string> </molecule> </cml>
<cml> <molecule id="A-3-OXO-ACID" title="a 3-oxo acid" formalCharge="-1" dictRef="dictA-3-OXO-ACID"> <atomArray> <atom id="A-3-OXO-ACID-atom1" elementType="O" x2="2143.0" y2="-2062.0"/> <atom id="A-3-OXO-ACID-atom2" elementType="O" x2="714.0" y2="-2062.0"/> <atom id="A-3-OXO-ACID-atom3" elementType="O" x2="2858.0" y2="-825.0" formalCharge="-1"/> <atom id="A-3-OXO-ACID-atom4" elementType="C" x2="0.0" y2="-825.0"/> <atom id="A-3-OXO-ACID-atom5" elementType="C" x2="2143.0" y2="-1238.0"/> <atom id="A-3-OXO-ACID-atom6" elementType="C" x2="714.0" y2="-1238.0"/> <atom id="A-3-OXO-ACID-atom7" elementType="C" x2="1429.0" y2="-825.0"/> <atom id="A-3-OXO-ACID-atom8" elementType="R" x2="-714.0" y2="-1238.0"/> </atomArray> <bondArray> <bond id="A-3-OXO-ACID-bond1" atomRefs="A-3-OXO-ACID-atom6 A-3-OXO-ACID-atom7" order="1"/> <bond id="A-3-OXO-ACID-bond2" atomRefs="A-3-OXO-ACID-atom5 A-3-OXO-ACID-atom7" order="1"/> <bond id="A-3-OXO-ACID-bond3" atomRefs="A-3-OXO-ACID-atom4 A-3-OXO-ACID-atom6" order="1"/> <bond id="A-3-OXO-ACID-bond4" atomRefs="A-3-OXO-ACID-atom3 A-3-OXO-ACID-atom5" order="1"/> <bond id="A-3-OXO-ACID-bond5" atomRefs="A-3-OXO-ACID-atom2 A-3-OXO-ACID-atom6" order="2"/> <bond id="A-3-OXO-ACID-bond6" atomRefs="A-3-OXO-ACID-atom1 A-3-OXO-ACID-atom5" order="2"/> <bond id="A-3-OXO-ACID-bond7" atomRefs="A-3-OXO-ACID-atom4 A-3-OXO-ACID-atom8" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])C(=O)CC(=O)[O-]</string> </molecule> </cml>
4)-beta-D-galactosyl-(1->4)-D-glucosylceramide" formalCharge="0" dictRef="dictD-GALACTOSYL-14-D-GALACTOSYL-14-D-"> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom1" elementType="C" x2="36886.0" y2="-10188.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom2" elementType="O" x2="18919.0" y2="-14022.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom3" elementType="O" x2="0.0" y2="-3471.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom4" elementType="O" x2="9376.0" y2="-9264.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom5" elementType="O" x2="4702.0" y2="-6214.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom6" elementType="O" x2="18723.0" y2="-8257.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom7" elementType="O" x2="3611.0" y2="0.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom8" elementType="O" x2="1205.0" y2="-1400.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom9" elementType="O" x2="6046.0" y2="-1400.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom10" elementType="O" x2="15534.0" y2="-7640.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom11" elementType="O" x2="10888.0" y2="-4506.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom12" elementType="O" x2="13126.0" y2="-6074.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom13" elementType="O" x2="8452.0" y2="-2938.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom14" elementType="R" x2="20122.0" y2="-11951.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom15" elementType="C" x2="21129.0" y2="-9711.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom16" elementType="C" x2="19926.0" y2="-10439.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom17" elementType="C" x2="35656.0" y2="-9487.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom18" elementType="C" x2="22334.0" y2="-10439.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom19" elementType="C" x2="1205.0" y2="-4199.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom20" elementType="C" x2="10523.0" y2="-10076.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom21" elementType="C" x2="5877.0" y2="-6998.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom22" elementType="C" x2="34450.0" y2="-10216.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom23" elementType="C" x2="23537.0" y2="-9711.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom24" elementType="C" x2="33220.0" y2="-9543.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom25" elementType="C" x2="24768.0" y2="-10383.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom26" elementType="C" x2="32045.0" y2="-10243.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom27" elementType="C" x2="25973.0" y2="-9683.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom28" elementType="C" x2="30814.0" y2="-9571.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom29" elementType="C" x2="27176.0" y2="-10355.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom30" elementType="C" x2="29609.0" y2="-10271.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom31" elementType="C" x2="28378.0" y2="-9599.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom32" elementType="C" x2="16485.0" y2="-9741.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom33" elementType="N" x2="17688.0" y2="-11979.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom34" elementType="O" x2="15308.0" y2="-10467.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom35" elementType="O" x2="3611.0" y2="-4199.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom36" elementType="O" x2="12931.0" y2="-10243.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom37" elementType="O" x2="8284.0" y2="-7138.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom38" elementType="O" x2="6046.0" y2="-4199.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom39" elementType="O" x2="10720.0" y2="-7277.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom40" elementType="C" x2="18919.0" y2="-12623.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom41" elementType="C" x2="18723.0" y2="-9683.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom42" elementType="C" x2="3611.0" y2="-1400.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom43" elementType="C" x2="2408.0" y2="-2101.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom44" elementType="C" x2="4841.0" y2="-2101.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom45" elementType="C" x2="14189.0" y2="-8229.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom46" elementType="C" x2="9543.0" y2="-5123.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom47" elementType="C" x2="13126.0" y2="-7445.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom48" elementType="C" x2="8452.0" y2="-4339.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom49" elementType="C" x2="17688.0" y2="-10579.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom50" elementType="C" x2="2408.0" y2="-3499.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom51" elementType="C" x2="11784.0" y2="-9487.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom52" elementType="C" x2="7138.0" y2="-6354.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom53" elementType="C" x2="14189.0" y2="-9655.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom54" elementType="C" x2="4841.0" y2="-3499.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom55" elementType="C" x2="9543.0" y2="-6521.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom56" elementType="C" x2="11784.0" y2="-8061.0"/> <atom id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom57" elementType="C" x2="7138.0" y2="-4983.0"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond1" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom52 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom57" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond2" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom51 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom56" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond3" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom48 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom57" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond4" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom47 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom56" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond5" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom46 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom55" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond6" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom46 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom48" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond7" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom45 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom53" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond8" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom45 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom47" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond9" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom44 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom54" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond10" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom43 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom50" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond11" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom42 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom44" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond12" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom42 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom43" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond13" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom41 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom49" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond14" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom56 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom39" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond15" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom55 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom39" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond16" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom57 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom38" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond17" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom54 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom38" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond18" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom37 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom55" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond19" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom37 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom52" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond20" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom36 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom53" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond21" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom36 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom51" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond22" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom35 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom54" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond23" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom35 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom50" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond24" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom53 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom34" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond25" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom49 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom33" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond26" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom33 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom40" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond27" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom32 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom49" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond28" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom32 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom34" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond29" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom30 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom31" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond30" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom29 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom31" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond31" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom28 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom30" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond32" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom27 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom29" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond33" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom26 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom28" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond34" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom25 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom27" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond35" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom24 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom26" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond36" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom23 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom25" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond37" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom22 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom24" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond38" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom52 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom21" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond39" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom51 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom20" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond40" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom50 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom19" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond41" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom18 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom23" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond42" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom17 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom22" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond43" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom16 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom41" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond44" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom15 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom18" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond45" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom15 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom16" order="2"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond46" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom14 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom40" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond47" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom48 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom13" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond48" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom47 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom12" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond49" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom46 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom11" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond50" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom45 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom10" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond51" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom44 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom9" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond52" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom43 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom8" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond53" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom42 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom7" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond54" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom41 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom6" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond55" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom5 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom21" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond56" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom4 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom20" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond57" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom3 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom19" order="1"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond58" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom2 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom40" order="2"/> <bond id="D-GALACTOSYL-14-D-GALACTOSYL-14-D--bond59" atomRefs="D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom1 D-GALACTOSYL-14-D-GALACTOSYL-14-D--atom17" order="1"/> <formula concise=""/> CCCCCCCCCCCCCC=CC(O)C(COC3(OC(CO)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)2))C(O)C(O)3))NC(=O)[R]
<cml> <molecule id="Ribonucleoside-Diphosphates" title="a ribonucleoside diphosphate" formalCharge="-3" dictRef="dictRibonucleoside-Diphosphates"> <atomArray> <atom id="Ribonucleoside-Diphosphates-atom1" elementType="O" x2="19741.0" y2="-8491.0"/> <atom id="Ribonucleoside-Diphosphates-atom2" elementType="C" x2="13067.0" y2="-3642.0"/> <atom id="Ribonucleoside-Diphosphates-atom3" elementType="C" x2="15616.0" y2="4204.0"/> <atom id="Ribonucleoside-Diphosphates-atom4" elementType="C" x2="23866.0" y2="4204.0"/> <atom id="Ribonucleoside-Diphosphates-atom5" elementType="C" x2="26415.0" y2="-3642.0"/> <atom id="Ribonucleoside-Diphosphates-atom6" elementType="O" x2="9782.0" y2="10038.0"/> <atom id="Ribonucleoside-Diphosphates-atom7" elementType="O" x2="29700.0" y2="10038.0"/> <atom id="Ribonucleoside-Diphosphates-atom8" elementType="R" x2="32249.0" y2="-9475.0"/> <atom id="Ribonucleoside-Diphosphates-atom9" elementType="C" x2="5922.0" y2="-7767.0"/> <atom id="Ribonucleoside-Diphosphates-atom10" elementType="O" x2="1797.0" y2="-14911.0"/> <atom id="Ribonucleoside-Diphosphates-atom11" elementType="P" x2="-6453.0" y2="-14911.0"/> <atom id="Ribonucleoside-Diphosphates-atom12" elementType="O" x2="-6453.0" y2="-23161.0" formalCharge="-1"/> <atom id="Ribonucleoside-Diphosphates-atom13" elementType="O" x2="-14703.0" y2="-14911.0"/> <atom id="Ribonucleoside-Diphosphates-atom14" elementType="O" x2="-6453.0" y2="-6661.0"/> <atom id="Ribonucleoside-Diphosphates-atom15" elementType="P" x2="-22953.0" y2="-14911.0"/> <atom id="Ribonucleoside-Diphosphates-atom16" elementType="O" x2="-31203.0" y2="-14911.0" formalCharge="-1"/> <atom id="Ribonucleoside-Diphosphates-atom17" elementType="O" x2="-22953.0" y2="-23161.0" formalCharge="-1"/> <atom id="Ribonucleoside-Diphosphates-atom18" elementType="O" x2="-22953.0" y2="-6661.0"/> </atomArray> <bondArray> <bond id="Ribonucleoside-Diphosphates-bond1" atomRefs="Ribonucleoside-Diphosphates-atom1 Ribonucleoside-Diphosphates-atom2" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond2" atomRefs="Ribonucleoside-Diphosphates-atom2 Ribonucleoside-Diphosphates-atom3" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond3" atomRefs="Ribonucleoside-Diphosphates-atom3 Ribonucleoside-Diphosphates-atom4" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond4" atomRefs="Ribonucleoside-Diphosphates-atom4 Ribonucleoside-Diphosphates-atom5" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond5" atomRefs="Ribonucleoside-Diphosphates-atom1 Ribonucleoside-Diphosphates-atom5" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond6" atomRefs="Ribonucleoside-Diphosphates-atom3 Ribonucleoside-Diphosphates-atom6" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond7" atomRefs="Ribonucleoside-Diphosphates-atom4 Ribonucleoside-Diphosphates-atom7" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond8" atomRefs="Ribonucleoside-Diphosphates-atom5 Ribonucleoside-Diphosphates-atom8" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond9" atomRefs="Ribonucleoside-Diphosphates-atom2 Ribonucleoside-Diphosphates-atom9" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond10" atomRefs="Ribonucleoside-Diphosphates-atom9 Ribonucleoside-Diphosphates-atom10" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond11" atomRefs="Ribonucleoside-Diphosphates-atom10 Ribonucleoside-Diphosphates-atom11" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond12" atomRefs="Ribonucleoside-Diphosphates-atom11 Ribonucleoside-Diphosphates-atom12" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond13" atomRefs="Ribonucleoside-Diphosphates-atom11 Ribonucleoside-Diphosphates-atom13" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond14" atomRefs="Ribonucleoside-Diphosphates-atom11 Ribonucleoside-Diphosphates-atom14" order="2"/> <bond id="Ribonucleoside-Diphosphates-bond15" atomRefs="Ribonucleoside-Diphosphates-atom13 Ribonucleoside-Diphosphates-atom15" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond16" atomRefs="Ribonucleoside-Diphosphates-atom15 Ribonucleoside-Diphosphates-atom16" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond17" atomRefs="Ribonucleoside-Diphosphates-atom15 Ribonucleoside-Diphosphates-atom17" order="1"/> <bond id="Ribonucleoside-Diphosphates-bond18" atomRefs="Ribonucleoside-Diphosphates-atom15 Ribonucleoside-Diphosphates-atom18" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(=O)(OP(=O)([O-])[O-])[O-])C1(C(O)C(O)C([R])O1)</string> </molecule> </cml>
<cml> <molecule id="Mannosyl5-N-acetyl-glucosamine2-R" title="a (mannosyl)5-(N-acetylglucosaminyl)-R" formalCharge="0" dictRef="dictMannosyl5-N-acetyl-glucosamine2-R"> <atomArray> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom1" elementType="O" x2="-137304.0" y2="-40956.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom2" elementType="C" x2="-144448.0" y2="-36830.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom3" elementType="C" x2="-144448.0" y2="-28580.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom4" elementType="C" x2="-137304.0" y2="-24455.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom5" elementType="C" x2="-130159.0" y2="-28580.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom6" elementType="C" x2="-130159.0" y2="-36830.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom7" elementType="O" x2="-137304.0" y2="-16205.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom8" elementType="O" x2="-151593.0" y2="-24455.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom9" elementType="O" x2="-123014.0" y2="-24455.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom10" elementType="O" x2="-121379.0" y2="-41780.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom11" elementType="C" x2="-151593.0" y2="-40955.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom12" elementType="O" x2="-158738.0" y2="-36830.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom13" elementType="C" x2="-114234.0" y2="-37655.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom14" elementType="C" x2="-107089.0" y2="-33530.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom15" elementType="O" x2="-99945.0" y2="-37655.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom16" elementType="C" x2="-107089.0" y2="-25280.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom17" elementType="C" x2="-99945.0" y2="-21155.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom18" elementType="C" x2="-92800.0" y2="-25280.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom19" elementType="C" x2="-92800.0" y2="-33530.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom20" elementType="O" x2="-85655.0" y2="-37655.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom21" elementType="C" x2="-77687.0" y2="-35520.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom22" elementType="C" x2="-70542.0" y2="-31395.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom23" elementType="O" x2="-85655.0" y2="-21155.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom24" elementType="O" x2="-99945.0" y2="-12905.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom25" elementType="O" x2="-114234.0" y2="-21155.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom26" elementType="O" x2="-63397.0" y2="-35520.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom27" elementType="C" x2="-70542.0" y2="-23145.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom28" elementType="C" x2="-63397.0" y2="-19020.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom29" elementType="C" x2="-56252.0" y2="-23145.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom30" elementType="C" x2="-56252.0" y2="-31395.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom31" elementType="O" x2="-49108.0" y2="-35520.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom32" elementType="O" x2="-50419.0" y2="-17311.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom33" elementType="O" x2="-63397.0" y2="-10770.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom34" elementType="O" x2="-77687.0" y2="-19020.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom35" elementType="C" x2="-107089.0" y2="-8780.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom36" elementType="O" x2="-114234.0" y2="-12905.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom37" elementType="C" x2="-121379.0" y2="-8780.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom38" elementType="C" x2="-121379.0" y2="-530.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom39" elementType="C" x2="-114234.0" y2="3595.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom40" elementType="C" x2="-107089.0" y2="-530.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom41" elementType="O" x2="-99945.0" y2="3595.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom42" elementType="O" x2="-114234.0" y2="11845.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom43" elementType="O" x2="-128524.0" y2="3595.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom44" elementType="C" x2="-129348.0" y2="-10915.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom45" elementType="O" x2="-136492.0" y2="-6790.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom46" elementType="O" x2="-74839.0" y2="-10313.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom47" elementType="C" x2="-81984.0" y2="-6188.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom48" elementType="C" x2="-81984.0" y2="2063.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom49" elementType="C" x2="-74839.0" y2="6188.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom50" elementType="C" x2="-67695.0" y2="2063.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom51" elementType="C" x2="-67695.0" y2="-6188.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom52" elementType="N" x2="-60550.0" y2="6188.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom53" elementType="O" x2="-74839.0" y2="14438.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom54" elementType="O" x2="-89129.0" y2="6188.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom55" elementType="C" x2="-89129.0" y2="-10313.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom56" elementType="O" x2="-96273.0" y2="-6188.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom57" elementType="C" x2="-60550.0" y2="14438.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom58" elementType="C" x2="-67695.0" y2="18563.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom59" elementType="O" x2="-53405.0" y2="18563.0"/> <atom id="Mannosyl5-N-acetyl-glucosamine2-R-atom60" elementType="R" x2="-40858.0" y2="-35520.0"/> </atomArray> <bondArray> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond1" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom1 Mannosyl5-N-acetyl-glucosamine2-R-atom2" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond2" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom2 Mannosyl5-N-acetyl-glucosamine2-R-atom3" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond3" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom3 Mannosyl5-N-acetyl-glucosamine2-R-atom4" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond4" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom4 Mannosyl5-N-acetyl-glucosamine2-R-atom5" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond5" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom5 Mannosyl5-N-acetyl-glucosamine2-R-atom6" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond6" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom1 Mannosyl5-N-acetyl-glucosamine2-R-atom6" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond7" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom4 Mannosyl5-N-acetyl-glucosamine2-R-atom7" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond8" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom3 Mannosyl5-N-acetyl-glucosamine2-R-atom8" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond9" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom5 Mannosyl5-N-acetyl-glucosamine2-R-atom9" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond10" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom6 Mannosyl5-N-acetyl-glucosamine2-R-atom10" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond11" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom2 Mannosyl5-N-acetyl-glucosamine2-R-atom11" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond12" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom11 Mannosyl5-N-acetyl-glucosamine2-R-atom12" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond13" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom10 Mannosyl5-N-acetyl-glucosamine2-R-atom13" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond14" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom14 Mannosyl5-N-acetyl-glucosamine2-R-atom13" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond15" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom15 Mannosyl5-N-acetyl-glucosamine2-R-atom14" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond16" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom14 Mannosyl5-N-acetyl-glucosamine2-R-atom16" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond17" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom16 Mannosyl5-N-acetyl-glucosamine2-R-atom17" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond18" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom17 Mannosyl5-N-acetyl-glucosamine2-R-atom18" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond19" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom18 Mannosyl5-N-acetyl-glucosamine2-R-atom19" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond20" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom15 Mannosyl5-N-acetyl-glucosamine2-R-atom19" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond21" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom19 Mannosyl5-N-acetyl-glucosamine2-R-atom20" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond22" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom20 Mannosyl5-N-acetyl-glucosamine2-R-atom21" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond23" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom22 Mannosyl5-N-acetyl-glucosamine2-R-atom21" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond24" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom18 Mannosyl5-N-acetyl-glucosamine2-R-atom23" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond25" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom17 Mannosyl5-N-acetyl-glucosamine2-R-atom24" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond26" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom16 Mannosyl5-N-acetyl-glucosamine2-R-atom25" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond27" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom26 Mannosyl5-N-acetyl-glucosamine2-R-atom22" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond28" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom22 Mannosyl5-N-acetyl-glucosamine2-R-atom27" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond29" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom27 Mannosyl5-N-acetyl-glucosamine2-R-atom28" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond30" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom28 Mannosyl5-N-acetyl-glucosamine2-R-atom29" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond31" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom29 Mannosyl5-N-acetyl-glucosamine2-R-atom30" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond32" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom26 Mannosyl5-N-acetyl-glucosamine2-R-atom30" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond33" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom30 Mannosyl5-N-acetyl-glucosamine2-R-atom31" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond34" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom29 Mannosyl5-N-acetyl-glucosamine2-R-atom32" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond35" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom28 Mannosyl5-N-acetyl-glucosamine2-R-atom33" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond36" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom27 Mannosyl5-N-acetyl-glucosamine2-R-atom34" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond37" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom35 Mannosyl5-N-acetyl-glucosamine2-R-atom24" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond38" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom40 Mannosyl5-N-acetyl-glucosamine2-R-atom35" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond39" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom36 Mannosyl5-N-acetyl-glucosamine2-R-atom35" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond40" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom36 Mannosyl5-N-acetyl-glucosamine2-R-atom37" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond41" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom37 Mannosyl5-N-acetyl-glucosamine2-R-atom38" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond42" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom38 Mannosyl5-N-acetyl-glucosamine2-R-atom39" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond43" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom39 Mannosyl5-N-acetyl-glucosamine2-R-atom40" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond44" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom40 Mannosyl5-N-acetyl-glucosamine2-R-atom41" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond45" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom39 Mannosyl5-N-acetyl-glucosamine2-R-atom42" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond46" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom38 Mannosyl5-N-acetyl-glucosamine2-R-atom43" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond47" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom37 Mannosyl5-N-acetyl-glucosamine2-R-atom44" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond48" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom44 Mannosyl5-N-acetyl-glucosamine2-R-atom45" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond49" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom46 Mannosyl5-N-acetyl-glucosamine2-R-atom47" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond50" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom47 Mannosyl5-N-acetyl-glucosamine2-R-atom48" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond51" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom48 Mannosyl5-N-acetyl-glucosamine2-R-atom49" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond52" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom49 Mannosyl5-N-acetyl-glucosamine2-R-atom50" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond53" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom50 Mannosyl5-N-acetyl-glucosamine2-R-atom51" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond54" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom46 Mannosyl5-N-acetyl-glucosamine2-R-atom51" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond55" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom51 Mannosyl5-N-acetyl-glucosamine2-R-atom33" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond56" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom50 Mannosyl5-N-acetyl-glucosamine2-R-atom52" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond57" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom49 Mannosyl5-N-acetyl-glucosamine2-R-atom53" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond58" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom48 Mannosyl5-N-acetyl-glucosamine2-R-atom54" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond59" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom47 Mannosyl5-N-acetyl-glucosamine2-R-atom55" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond60" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom55 Mannosyl5-N-acetyl-glucosamine2-R-atom56" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond61" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom52 Mannosyl5-N-acetyl-glucosamine2-R-atom57" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond62" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom57 Mannosyl5-N-acetyl-glucosamine2-R-atom58" order="1"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond63" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom57 Mannosyl5-N-acetyl-glucosamine2-R-atom59" order="2"/> <bond id="Mannosyl5-N-acetyl-glucosamine2-R-bond64" atomRefs="Mannosyl5-N-acetyl-glucosamine2-R-atom31 Mannosyl5-N-acetyl-glucosamine2-R-atom60" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C5(C(O)C(O)C(O)C(OCC4(C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(OCC3(C(O)C(OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))C(O)C(O[R])O3))O4))O5)</string> </molecule> </cml>
<atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom1" elementType="O" x2="3540.0" y2="-825.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom2" elementType="O" x2="2593.0" y2="-1360.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom3" elementType="O" x2="4365.0" y2="0.0" formalCharge="-1"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom4" elementType="O" x2="5190.0" y2="-825.0" formalCharge="-1"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom5" elementType="O" x2="1822.0" y2="-2819.0" formalCharge="-1"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom6" elementType="O" x2="5794.0" y2="-4125.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom7" elementType="O" x2="5794.0" y2="-2475.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom8" elementType="O" x2="4365.0" y2="-4950.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom9" elementType="O" x2="4365.0" y2="-1650.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom10" elementType="O" x2="2936.0" y2="-4125.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom11" elementType="O" x2="2936.0" y2="-2475.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom12" elementType="O" x2="1457.0" y2="-1747.0" formalCharge="-1"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom13" elementType="C" x2="5080.0" y2="-3712.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom14" elementType="C" x2="5080.0" y2="-2888.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom15" elementType="C" x2="4365.0" y2="-4125.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom16" elementType="C" x2="4365.0" y2="-2475.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom17" elementType="C" x2="3651.0" y2="-3712.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom18" elementType="C" x2="3651.0" y2="-2888.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom19" elementType="P" x2="4365.0" y2="-825.0"/> <atom id="D-MYO-INOSITOL-34-BISPHOSPHATE-atom20" elementType="P" x2="2208.0" y2="-2089.0"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond1" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom17 D-MYO-INOSITOL-34-BISPHOSPHATE-atom18" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond2" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom16 D-MYO-INOSITOL-34-BISPHOSPHATE-atom18" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond3" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom15 D-MYO-INOSITOL-34-BISPHOSPHATE-atom17" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond4" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom14 D-MYO-INOSITOL-34-BISPHOSPHATE-atom16" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond5" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom13 D-MYO-INOSITOL-34-BISPHOSPHATE-atom15" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond6" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom13 D-MYO-INOSITOL-34-BISPHOSPHATE-atom14" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond7" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom12 D-MYO-INOSITOL-34-BISPHOSPHATE-atom20" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond8" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom11 D-MYO-INOSITOL-34-BISPHOSPHATE-atom20" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond9" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom18 D-MYO-INOSITOL-34-BISPHOSPHATE-atom11" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond10" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom17 D-MYO-INOSITOL-34-BISPHOSPHATE-atom10" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond11" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom9 D-MYO-INOSITOL-34-BISPHOSPHATE-atom19" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond12" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom16 D-MYO-INOSITOL-34-BISPHOSPHATE-atom9" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond13" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom15 D-MYO-INOSITOL-34-BISPHOSPHATE-atom8" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond14" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom14 D-MYO-INOSITOL-34-BISPHOSPHATE-atom7" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond15" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom13 D-MYO-INOSITOL-34-BISPHOSPHATE-atom6" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond16" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom5 D-MYO-INOSITOL-34-BISPHOSPHATE-atom20" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond17" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom4 D-MYO-INOSITOL-34-BISPHOSPHATE-atom19" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond18" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom3 D-MYO-INOSITOL-34-BISPHOSPHATE-atom19" order="1"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond19" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom2 D-MYO-INOSITOL-34-BISPHOSPHATE-atom20" order="2"/> <bond id="D-MYO-INOSITOL-34-BISPHOSPHATE-bond20" atomRefs="D-MYO-INOSITOL-34-BISPHOSPHATE-atom1 D-MYO-INOSITOL-34-BISPHOSPHATE-atom19" order="2"/> <formula concise="H 10 P 2 C 6 O 12"/> 336.085 C1(O)(C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(O)1)
<cml> <molecule id="Protein-L-lysine" title="a [protein]-L-lysine" formalCharge="1" dictRef="dictProtein-L-lysine"> <atomArray> <atom id="Protein-L-lysine-atom1" elementType="N" x2="0.0" y2="-1031.0" formalCharge="1"/> <atom id="Protein-L-lysine-atom2" elementType="O" x2="4175.0" y2="0.0"/> <atom id="Protein-L-lysine-atom3" elementType="Protein" x2="5204.0" y2="-1286.0"/> <atom id="Protein-L-lysine-atom4" elementType="C" x2="734.0" y2="-1408.0"/> <atom id="Protein-L-lysine-atom5" elementType="C" x2="1448.0" y2="-996.0"/> <atom id="Protein-L-lysine-atom6" elementType="C" x2="2162.0" y2="-1408.0"/> <atom id="Protein-L-lysine-atom7" elementType="C" x2="2877.0" y2="-996.0"/> <atom id="Protein-L-lysine-atom8" elementType="C" x2="4175.0" y2="-825.0"/> <atom id="Protein-L-lysine-atom9" elementType="C" x2="3591.0" y2="-1408.0"/> <atom id="Protein-L-lysine-atom10" elementType="N" x2="3591.0" y2="-2233.0"/> <atom id="Protein-L-lysine-atom11" elementType="Protein" x2="4655.0" y2="-2835.0"/> </atomArray> <bondArray> <bond id="Protein-L-lysine-bond1" atomRefs="Protein-L-lysine-atom10 Protein-L-lysine-atom11" order="1"/> <bond id="Protein-L-lysine-bond2" atomRefs="Protein-L-lysine-atom1 Protein-L-lysine-atom4" order="1"/> <bond id="Protein-L-lysine-bond3" atomRefs="Protein-L-lysine-atom9 Protein-L-lysine-atom10" order="1"/> <bond id="Protein-L-lysine-bond4" atomRefs="Protein-L-lysine-atom2 Protein-L-lysine-atom8" order="2"/> <bond id="Protein-L-lysine-bond5" atomRefs="Protein-L-lysine-atom3 Protein-L-lysine-atom8" order="1"/> <bond id="Protein-L-lysine-bond6" atomRefs="Protein-L-lysine-atom4 Protein-L-lysine-atom5" order="1"/> <bond id="Protein-L-lysine-bond7" atomRefs="Protein-L-lysine-atom5 Protein-L-lysine-atom6" order="1"/> <bond id="Protein-L-lysine-bond8" atomRefs="Protein-L-lysine-atom6 Protein-L-lysine-atom7" order="1"/> <bond id="Protein-L-lysine-bond9" atomRefs="Protein-L-lysine-atom7 Protein-L-lysine-atom9" order="1"/> <bond id="Protein-L-lysine-bond10" atomRefs="Protein-L-lysine-atom8 Protein-L-lysine-atom9" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(CCCC(C([Protein])=O)N[Protein])[N+]</string> </molecule> </cml>
<cml> <molecule id="Long-Chain-234-Saturated-acyl-CoAs" title="a long-chain 2,3,4-saturated fatty acyl CoA" formalCharge="-4"> <atomArray> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom1" elementType="O" x2="-22460.0" y2="-625670.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom2" elementType="C" x2="-22460.0" y2="-544460.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom3" elementType="C" x2="67210.0" y2="-492020.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom4" elementType="C" x2="-621110.0" y2="-19120.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom5" elementType="O" x2="-941480.0" y2="-208710.0" formalCharge="-1"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom6" elementType="O" x2="-596180.0" y2="125750.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom7" elementType="O" x2="-805460.0" y2="-358160.0" formalCharge="-1"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom8" elementType="N" x2="-543000.0" y2="-45660.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom9" elementType="N" x2="-465890.0" y2="83850.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom10" elementType="O" x2="-909920.0" y2="-93660.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom11" elementType="N" x2="-436060.0" y2="-125560.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom12" elementType="N" x2="-595700.0" y2="-538420.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom13" elementType="O" x2="-857870.0" y2="210920.0" formalCharge="-1"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom14" elementType="O" x2="-830330.0" y2="-244170.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom15" elementType="C" x2="-728050.0" y2="60760.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom16" elementType="C" x2="-810100.0" y2="-497480.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom17" elementType="C" x2="-475610.0" y2="1930.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom18" elementType="P" x2="-868170.0" y2="-170860.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom19" elementType="C" x2="-390090.0" y2="116400.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom20" elementType="O" x2="-688500.0" y2="-66720.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom21" elementType="O" x2="-692870.0" y2="210370.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom22" elementType="O" x2="-775100.0" y2="293150.0" formalCharge="-1"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom23" elementType="C" x2="-881610.0" y2="-456330.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom24" elementType="C" x2="-518550.0" y2="-124460.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom25" elementType="O" x2="-775650.0" y2="128150.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom26" elementType="C" x2="-833380.0" y2="-41790.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom27" elementType="P" x2="-874890.0" y2="-313600.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom28" elementType="C" x2="-754590.0" y2="-17340.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom29" elementType="P" x2="-775370.0" y2="210650.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom30" elementType="O" x2="-919450.0" y2="-383030.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom31" elementType="C" x2="-409520.0" y2="-47440.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom32" elementType="N" x2="-324000.0" y2="67020.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom33" elementType="O" x2="-944320.0" y2="-269030.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom34" elementType="O" x2="-794860.0" y2="-133020.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom35" elementType="N" x2="-267620.0" y2="-64270.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom36" elementType="C" x2="-333710.0" y2="-14890.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom37" elementType="C" x2="-645560.0" y2="59660.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom38" elementType="C" x2="-667210.0" y2="-497270.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom39" elementType="C" x2="-738600.0" y2="-538630.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom40" elementType="O" x2="-667330.0" y2="-414770.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom41" elementType="O" x2="-738480.0" y2="-621130.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom42" elementType="C" x2="-851250.0" y2="-568990.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom43" elementType="C" x2="-768960.0" y2="-425970.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom44" elementType="C" x2="-524310.0" y2="-497070.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom45" elementType="C" x2="-452810.0" y2="-538210.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom46" elementType="C" x2="-381420.0" y2="-496860.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom47" elementType="N" x2="-309910.0" y2="-538000.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom48" elementType="C" x2="-238530.0" y2="-496650.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom49" elementType="C" x2="-167020.0" y2="-537800.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom50" elementType="S" x2="-95630.0" y2="-496440.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom51" elementType="O" x2="-381540.0" y2="-414360.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom52" elementType="C" x2="138650.0" y2="-533270.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom53" elementType="C" x2="210100.0" y2="-492020.0"/> <atom id="Long-Chain-234-Saturated-acyl-CoAs-atom54" elementType="R" x2="281550.0" y2="-533270.0"/> </atomArray> <bondArray> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond1" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom2 Long-Chain-234-Saturated-acyl-CoAs-atom3" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond2" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom2 Long-Chain-234-Saturated-acyl-CoAs-atom1" order="2"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond3" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom4 Long-Chain-234-Saturated-acyl-CoAs-atom8" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond4" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom4 Long-Chain-234-Saturated-acyl-CoAs-atom37" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond5" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom20 Long-Chain-234-Saturated-acyl-CoAs-atom4" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond6" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom5 Long-Chain-234-Saturated-acyl-CoAs-atom18" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond7" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom37 Long-Chain-234-Saturated-acyl-CoAs-atom6" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond8" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom7 Long-Chain-234-Saturated-acyl-CoAs-atom27" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond9" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom8 Long-Chain-234-Saturated-acyl-CoAs-atom24" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond10" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom17 Long-Chain-234-Saturated-acyl-CoAs-atom8" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond11" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom19 Long-Chain-234-Saturated-acyl-CoAs-atom9" order="2"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond12" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom9 Long-Chain-234-Saturated-acyl-CoAs-atom17" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond13" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom10 Long-Chain-234-Saturated-acyl-CoAs-atom26" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond14" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom18 Long-Chain-234-Saturated-acyl-CoAs-atom10" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond15" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom11 Long-Chain-234-Saturated-acyl-CoAs-atom31" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond16" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom24 Long-Chain-234-Saturated-acyl-CoAs-atom11" order="2"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond17" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom12 Long-Chain-234-Saturated-acyl-CoAs-atom38" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond18" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom12 Long-Chain-234-Saturated-acyl-CoAs-atom44" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond19" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom13 Long-Chain-234-Saturated-acyl-CoAs-atom29" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond20" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom14 Long-Chain-234-Saturated-acyl-CoAs-atom18" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond21" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom27 Long-Chain-234-Saturated-acyl-CoAs-atom14" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond22" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom15 Long-Chain-234-Saturated-acyl-CoAs-atom37" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond23" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom15 Long-Chain-234-Saturated-acyl-CoAs-atom25" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond24" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom28 Long-Chain-234-Saturated-acyl-CoAs-atom15" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond25" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom16 Long-Chain-234-Saturated-acyl-CoAs-atom23" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond26" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom39 Long-Chain-234-Saturated-acyl-CoAs-atom16" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond27" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom16 Long-Chain-234-Saturated-acyl-CoAs-atom42" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond28" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom16 Long-Chain-234-Saturated-acyl-CoAs-atom43" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond29" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom31 Long-Chain-234-Saturated-acyl-CoAs-atom17" order="2"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond30" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom34 Long-Chain-234-Saturated-acyl-CoAs-atom18" order="2"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond31" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom32 Long-Chain-234-Saturated-acyl-CoAs-atom19" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond32" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom28 Long-Chain-234-Saturated-acyl-CoAs-atom20" order="1"/> <bond 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id="Long-Chain-234-Saturated-acyl-CoAs-bond39" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom33 Long-Chain-234-Saturated-acyl-CoAs-atom27" order="2"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond40" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom31 Long-Chain-234-Saturated-acyl-CoAs-atom36" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond41" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom36 Long-Chain-234-Saturated-acyl-CoAs-atom32" order="2"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond42" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom35 Long-Chain-234-Saturated-acyl-CoAs-atom36" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond43" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom38 Long-Chain-234-Saturated-acyl-CoAs-atom39" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond44" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom40 Long-Chain-234-Saturated-acyl-CoAs-atom38" order="2"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond45" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom39 Long-Chain-234-Saturated-acyl-CoAs-atom41" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond46" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom44 Long-Chain-234-Saturated-acyl-CoAs-atom45" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond47" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom45 Long-Chain-234-Saturated-acyl-CoAs-atom46" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond48" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom46 Long-Chain-234-Saturated-acyl-CoAs-atom47" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond49" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom46 Long-Chain-234-Saturated-acyl-CoAs-atom51" order="2"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond50" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom47 Long-Chain-234-Saturated-acyl-CoAs-atom48" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond51" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom48 Long-Chain-234-Saturated-acyl-CoAs-atom49" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond52" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom49 Long-Chain-234-Saturated-acyl-CoAs-atom50" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond53" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom50 Long-Chain-234-Saturated-acyl-CoAs-atom2" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond54" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom3 Long-Chain-234-Saturated-acyl-CoAs-atom52" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond55" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom52 Long-Chain-234-Saturated-acyl-CoAs-atom53" order="1"/> <bond id="Long-Chain-234-Saturated-acyl-CoAs-bond56" atomRefs="Long-Chain-234-Saturated-acyl-CoAs-atom53 Long-Chain-234-Saturated-acyl-CoAs-atom54" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(N=C(N)C2(=C(N=1)N(C=N2)C3(OC(COP(=O)(OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC[R])[O-])[O-])C(OP([O-])(=O)[O-])C(O)3)))</string> </molecule> </cml>
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x2="-4172270.0" y2="-1623940.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom119" elementType="C" x2="-4172270.0" y2="-1541430.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom120" elementType="C" x2="-4100830.0" y2="-1500180.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom121" elementType="C" x2="-4029380.0" y2="-1541430.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom122" elementType="C" x2="-4029380.0" y2="-1623940.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom123" elementType="C" x2="-4243710.0" y2="-1665190.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom124" elementType="O" x2="-4100830.0" y2="-1665190.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom125" elementType="O" x2="-4243710.0" y2="-1747690.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom126" elementType="O" x2="-4243710.0" y2="-1500180.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom127" elementType="O" x2="-4100830.0" y2="-1417690.0"/> <atom id="ALPHA-D-MANNOSYLCHITOBIO-atom128" elementType="O" x2="-3957940.0" y2="-1500180.0"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond1" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom123 ALPHA-D-MANNOSYLCHITOBIO-atom125" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond2" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom124 ALPHA-D-MANNOSYLCHITOBIO-atom122" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond3" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom121 ALPHA-D-MANNOSYLCHITOBIO-atom128" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond4" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom121 ALPHA-D-MANNOSYLCHITOBIO-atom122" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond5" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom120 ALPHA-D-MANNOSYLCHITOBIO-atom127" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond6" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom120 ALPHA-D-MANNOSYLCHITOBIO-atom121" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond7" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom119 ALPHA-D-MANNOSYLCHITOBIO-atom126" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond8" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom119 ALPHA-D-MANNOSYLCHITOBIO-atom120" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond9" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom118 ALPHA-D-MANNOSYLCHITOBIO-atom123" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond10" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom118 ALPHA-D-MANNOSYLCHITOBIO-atom119" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond11" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom124 ALPHA-D-MANNOSYLCHITOBIO-atom118" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond12" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom122 ALPHA-D-MANNOSYLCHITOBIO-atom117" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond13" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom110 ALPHA-D-MANNOSYLCHITOBIO-atom111" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond14" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom110 ALPHA-D-MANNOSYLCHITOBIO-atom115" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond15" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom116 ALPHA-D-MANNOSYLCHITOBIO-atom110" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond16" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom109 ALPHA-D-MANNOSYLCHITOBIO-atom113" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond17" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom112 ALPHA-D-MANNOSYLCHITOBIO-atom108" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond18" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom107 ALPHA-D-MANNOSYLCHITOBIO-atom116" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond19" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom107 ALPHA-D-MANNOSYLCHITOBIO-atom108" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond20" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom106 ALPHA-D-MANNOSYLCHITOBIO-atom114" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond21" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom106 ALPHA-D-MANNOSYLCHITOBIO-atom107" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond22" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom105 ALPHA-D-MANNOSYLCHITOBIO-atom117" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond23" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom105 ALPHA-D-MANNOSYLCHITOBIO-atom106" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond24" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom104 ALPHA-D-MANNOSYLCHITOBIO-atom109" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond25" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom104 ALPHA-D-MANNOSYLCHITOBIO-atom105" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond26" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom112 ALPHA-D-MANNOSYLCHITOBIO-atom104" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond27" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom108 ALPHA-D-MANNOSYLCHITOBIO-atom103" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond28" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom100 ALPHA-D-MANNOSYLCHITOBIO-atom102" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond29" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom100 ALPHA-D-MANNOSYLCHITOBIO-atom101" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond30" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom99 ALPHA-D-MANNOSYLCHITOBIO-atom100" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond31" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom96 ALPHA-D-MANNOSYLCHITOBIO-atom98" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond32" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom96 ALPHA-D-MANNOSYLCHITOBIO-atom97" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond33" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom96 ALPHA-D-MANNOSYLCHITOBIO-atom99" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond34" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom95 ALPHA-D-MANNOSYLCHITOBIO-atom96" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond35" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom94 ALPHA-D-MANNOSYLCHITOBIO-atom103" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond36" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom92 ALPHA-D-MANNOSYLCHITOBIO-atom93" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond37" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom92 ALPHA-D-MANNOSYLCHITOBIO-atom95" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond38" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom91 ALPHA-D-MANNOSYLCHITOBIO-atom94" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond39" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom90 ALPHA-D-MANNOSYLCHITOBIO-atom93" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond40" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom90 ALPHA-D-MANNOSYLCHITOBIO-atom94" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond41" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom88 ALPHA-D-MANNOSYLCHITOBIO-atom91" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond42" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom88 ALPHA-D-MANNOSYLCHITOBIO-atom92" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond43" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom87 ALPHA-D-MANNOSYLCHITOBIO-atom89" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond44" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom93 ALPHA-D-MANNOSYLCHITOBIO-atom87" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond45" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom91 ALPHA-D-MANNOSYLCHITOBIO-atom86" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond46" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom90 ALPHA-D-MANNOSYLCHITOBIO-atom85" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond47" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom84 ALPHA-D-MANNOSYLCHITOBIO-atom86" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond48" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom83 ALPHA-D-MANNOSYLCHITOBIO-atom89" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond49" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom82 ALPHA-D-MANNOSYLCHITOBIO-atom89" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond50" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom100 ALPHA-D-MANNOSYLCHITOBIO-atom81" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond51" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom80 ALPHA-D-MANNOSYLCHITOBIO-atom81" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond52" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom77 ALPHA-D-MANNOSYLCHITOBIO-atom79" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond53" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom78 ALPHA-D-MANNOSYLCHITOBIO-atom80" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond54" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom77 ALPHA-D-MANNOSYLCHITOBIO-atom78" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond55" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom76 ALPHA-D-MANNOSYLCHITOBIO-atom77" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond56" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom75 ALPHA-D-MANNOSYLCHITOBIO-atom76" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond57" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom74 ALPHA-D-MANNOSYLCHITOBIO-atom75" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond58" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom72 ALPHA-D-MANNOSYLCHITOBIO-atom74" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond59" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom72 ALPHA-D-MANNOSYLCHITOBIO-atom73" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond60" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom70 ALPHA-D-MANNOSYLCHITOBIO-atom71" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond61" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom70 ALPHA-D-MANNOSYLCHITOBIO-atom72" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond62" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom69 ALPHA-D-MANNOSYLCHITOBIO-atom71" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond63" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom67 ALPHA-D-MANNOSYLCHITOBIO-atom69" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond64" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom67 ALPHA-D-MANNOSYLCHITOBIO-atom68" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond65" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom65 ALPHA-D-MANNOSYLCHITOBIO-atom66" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond66" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom65 ALPHA-D-MANNOSYLCHITOBIO-atom67" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond67" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom64 ALPHA-D-MANNOSYLCHITOBIO-atom66" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond68" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom62 ALPHA-D-MANNOSYLCHITOBIO-atom64" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond69" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom62 ALPHA-D-MANNOSYLCHITOBIO-atom63" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond70" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom60 ALPHA-D-MANNOSYLCHITOBIO-atom61" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond71" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom60 ALPHA-D-MANNOSYLCHITOBIO-atom62" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond72" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom59 ALPHA-D-MANNOSYLCHITOBIO-atom61" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond73" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom57 ALPHA-D-MANNOSYLCHITOBIO-atom59" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond74" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom57 ALPHA-D-MANNOSYLCHITOBIO-atom58" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond75" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom55 ALPHA-D-MANNOSYLCHITOBIO-atom56" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond76" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom55 ALPHA-D-MANNOSYLCHITOBIO-atom57" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond77" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom54 ALPHA-D-MANNOSYLCHITOBIO-atom56" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond78" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom52 ALPHA-D-MANNOSYLCHITOBIO-atom54" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond79" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom52 ALPHA-D-MANNOSYLCHITOBIO-atom53" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond80" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom50 ALPHA-D-MANNOSYLCHITOBIO-atom51" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond81" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom50 ALPHA-D-MANNOSYLCHITOBIO-atom52" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond82" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom49 ALPHA-D-MANNOSYLCHITOBIO-atom51" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond83" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom47 ALPHA-D-MANNOSYLCHITOBIO-atom49" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond84" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom47 ALPHA-D-MANNOSYLCHITOBIO-atom48" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond85" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom46 ALPHA-D-MANNOSYLCHITOBIO-atom47" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond86" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom46 ALPHA-D-MANNOSYLCHITOBIO-atom45" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond87" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom44 ALPHA-D-MANNOSYLCHITOBIO-atom45" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond88" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom42 ALPHA-D-MANNOSYLCHITOBIO-atom44" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond89" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom42 ALPHA-D-MANNOSYLCHITOBIO-atom43" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond90" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom41 ALPHA-D-MANNOSYLCHITOBIO-atom42" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond91" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom41 ALPHA-D-MANNOSYLCHITOBIO-atom40" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond92" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom39 ALPHA-D-MANNOSYLCHITOBIO-atom40" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond93" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom37 ALPHA-D-MANNOSYLCHITOBIO-atom39" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond94" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom37 ALPHA-D-MANNOSYLCHITOBIO-atom38" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond95" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom35 ALPHA-D-MANNOSYLCHITOBIO-atom36" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond96" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom35 ALPHA-D-MANNOSYLCHITOBIO-atom37" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond97" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom34 ALPHA-D-MANNOSYLCHITOBIO-atom36" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond98" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom32 ALPHA-D-MANNOSYLCHITOBIO-atom34" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond99" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom32 ALPHA-D-MANNOSYLCHITOBIO-atom33" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond100" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom31 ALPHA-D-MANNOSYLCHITOBIO-atom32" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond101" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom31 ALPHA-D-MANNOSYLCHITOBIO-atom30" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond102" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom29 ALPHA-D-MANNOSYLCHITOBIO-atom30" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond103" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom27 ALPHA-D-MANNOSYLCHITOBIO-atom29" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond104" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom27 ALPHA-D-MANNOSYLCHITOBIO-atom28" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond105" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom25 ALPHA-D-MANNOSYLCHITOBIO-atom26" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond106" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom25 ALPHA-D-MANNOSYLCHITOBIO-atom27" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond107" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom18 ALPHA-D-MANNOSYLCHITOBIO-atom24" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond108" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom23 ALPHA-D-MANNOSYLCHITOBIO-atom24" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond109" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom21 ALPHA-D-MANNOSYLCHITOBIO-atom23" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond110" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom21 ALPHA-D-MANNOSYLCHITOBIO-atom22" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond111" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom19 ALPHA-D-MANNOSYLCHITOBIO-atom21" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond112" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom19 ALPHA-D-MANNOSYLCHITOBIO-atom20" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond113" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom17 ALPHA-D-MANNOSYLCHITOBIO-atom26" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond114" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom15 ALPHA-D-MANNOSYLCHITOBIO-atom17" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond115" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom15 ALPHA-D-MANNOSYLCHITOBIO-atom16" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond116" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom18 ALPHA-D-MANNOSYLCHITOBIO-atom15" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond117" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom14 ALPHA-D-MANNOSYLCHITOBIO-atom20" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond118" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom11 ALPHA-D-MANNOSYLCHITOBIO-atom12" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond119" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom11 ALPHA-D-MANNOSYLCHITOBIO-atom14" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond120" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom11 ALPHA-D-MANNOSYLCHITOBIO-atom13" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond121" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom10 ALPHA-D-MANNOSYLCHITOBIO-atom12" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond122" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom9 ALPHA-D-MANNOSYLCHITOBIO-atom10" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond123" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom7 ALPHA-D-MANNOSYLCHITOBIO-atom9" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond124" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom7 ALPHA-D-MANNOSYLCHITOBIO-atom8" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond125" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom7 ALPHA-D-MANNOSYLCHITOBIO-atom6" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond126" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom5 ALPHA-D-MANNOSYLCHITOBIO-atom6" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond127" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom3 ALPHA-D-MANNOSYLCHITOBIO-atom5" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond128" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom2 ALPHA-D-MANNOSYLCHITOBIO-atom4" order="1"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond129" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom2 ALPHA-D-MANNOSYLCHITOBIO-atom3" order="2"/> <bond id="ALPHA-D-MANNOSYLCHITOBIO-bond130" atomRefs="ALPHA-D-MANNOSYLCHITOBIO-atom2 ALPHA-D-MANNOSYLCHITOBIO-atom1" order="1"/> <formula concise="H 168 P 2 N 2 O 22 C 102"/> 1836.397 CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(OP(OC1(OC(CO)C(C(O)C(NC(C)=O)1)OC2(C(C(C(C(O2)CO)OC3(C(C(C(C(O3)CO)O)O)O))O)NC(=O)C)))(=O)[O-])(=O)[O-])C)C
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<cml> <molecule id="CPD-8601" title="APO-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]" formalCharge="0" dictRef="dictCPD-8601"> <atomArray> <atom id="CPD-8601-atom1" elementType="N" x2="-29096.0" y2="-21804.0"/> <atom id="CPD-8601-atom2" elementType="C" x2="-21952.0" y2="-17679.0"/> <atom id="CPD-8601-atom3" elementType="C" x2="-14807.0" y2="-21804.0"/> <atom id="CPD-8601-atom4" elementType="C" x2="-7662.0" y2="-17679.0"/> <atom id="CPD-8601-atom5" elementType="C" x2="-518.0" y2="-21804.0"/> <atom id="CPD-8601-atom6" elementType="C" x2="6627.0" y2="-17679.0"/> <atom id="CPD-8601-atom7" elementType="C" x2="13772.0" y2="-21804.0"/> <atom id="CPD-8601-atom8" elementType="N" x2="20917.0" y2="-17679.0"/> <atom id="CPD-8601-atom9" elementType="R2" x2="28061.0" y2="-21804.0"/> <atom id="CPD-8601-atom10" elementType="N" x2="6627.0" y2="-9429.0"/> <atom id="CPD-8601-atom11" elementType="O" x2="13772.0" y2="-30054.0"/> <atom id="CPD-8601-atom12" elementType="C" x2="13772.0" y2="-5304.0"/> <atom id="CPD-8601-atom13" elementType="O" x2="20917.0" y2="-9429.0"/> <atom id="CPD-8601-atom14" elementType="R1" x2="13772.0" y2="2946.0"/> </atomArray> <bondArray> <bond id="CPD-8601-bond1" atomRefs="CPD-8601-atom1 CPD-8601-atom2" order="1"/> <bond id="CPD-8601-bond2" atomRefs="CPD-8601-atom2 CPD-8601-atom3" order="1"/> <bond id="CPD-8601-bond3" atomRefs="CPD-8601-atom3 CPD-8601-atom4" order="1"/> <bond id="CPD-8601-bond4" atomRefs="CPD-8601-atom4 CPD-8601-atom5" order="1"/> <bond id="CPD-8601-bond5" atomRefs="CPD-8601-atom5 CPD-8601-atom6" order="1"/> <bond id="CPD-8601-bond6" atomRefs="CPD-8601-atom6 CPD-8601-atom7" order="1"/> <bond id="CPD-8601-bond7" atomRefs="CPD-8601-atom7 CPD-8601-atom8" order="1"/> <bond id="CPD-8601-bond8" atomRefs="CPD-8601-atom8 CPD-8601-atom9" order="1"/> <bond id="CPD-8601-bond9" atomRefs="CPD-8601-atom6 CPD-8601-atom10" order="1"/> <bond id="CPD-8601-bond10" atomRefs="CPD-8601-atom7 CPD-8601-atom11" order="2"/> <bond id="CPD-8601-bond11" atomRefs="CPD-8601-atom10 CPD-8601-atom12" order="1"/> <bond id="CPD-8601-bond12" atomRefs="CPD-8601-atom12 CPD-8601-atom13" order="2"/> <bond id="CPD-8601-bond13" atomRefs="CPD-8601-atom12 CPD-8601-atom14" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(N[R2])C(NC([R1])=O)CCCCN</string> </molecule> </cml>
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atomRefs="STEAROYL-COA-atom44 STEAROYL-COA-atom52" order="1"/> <bond id="STEAROYL-COA-bond21" atomRefs="STEAROYL-COA-atom56 STEAROYL-COA-atom43" order="1"/> <bond id="STEAROYL-COA-bond22" atomRefs="STEAROYL-COA-atom42 STEAROYL-COA-atom57" order="1"/> <bond id="STEAROYL-COA-bond23" atomRefs="STEAROYL-COA-atom55 STEAROYL-COA-atom41" order="2"/> <bond id="STEAROYL-COA-bond24" atomRefs="STEAROYL-COA-atom40 STEAROYL-COA-atom64" order="1"/> <bond id="STEAROYL-COA-bond25" atomRefs="STEAROYL-COA-atom40 STEAROYL-COA-atom47" order="1"/> <bond id="STEAROYL-COA-bond26" atomRefs="STEAROYL-COA-atom59 STEAROYL-COA-atom39" order="1"/> <bond id="STEAROYL-COA-bond27" atomRefs="STEAROYL-COA-atom39 STEAROYL-COA-atom46" order="1"/> <bond id="STEAROYL-COA-bond28" atomRefs="STEAROYL-COA-atom38 STEAROYL-COA-atom52" order="1"/> <bond id="STEAROYL-COA-bond29" atomRefs="STEAROYL-COA-atom37 STEAROYL-COA-atom53" order="1"/> <bond id="STEAROYL-COA-bond30" atomRefs="STEAROYL-COA-atom36 STEAROYL-COA-atom51" order="1"/> <bond id="STEAROYL-COA-bond31" atomRefs="STEAROYL-COA-atom35 STEAROYL-COA-atom45" order="1"/> <bond id="STEAROYL-COA-bond32" atomRefs="STEAROYL-COA-atom35 STEAROYL-COA-atom38" order="1"/> <bond id="STEAROYL-COA-bond33" atomRefs="STEAROYL-COA-atom34 STEAROYL-COA-atom44" order="1"/> <bond id="STEAROYL-COA-bond34" atomRefs="STEAROYL-COA-atom34 STEAROYL-COA-atom36" order="1"/> <bond id="STEAROYL-COA-bond35" atomRefs="STEAROYL-COA-atom33 STEAROYL-COA-atom37" order="1"/> <bond id="STEAROYL-COA-bond36" atomRefs="STEAROYL-COA-atom32 STEAROYL-COA-atom33" order="1"/> <bond id="STEAROYL-COA-bond37" atomRefs="STEAROYL-COA-atom31 STEAROYL-COA-atom32" order="1"/> <bond id="STEAROYL-COA-bond38" atomRefs="STEAROYL-COA-atom30 STEAROYL-COA-atom31" order="1"/> <bond id="STEAROYL-COA-bond39" atomRefs="STEAROYL-COA-atom29 STEAROYL-COA-atom30" order="1"/> <bond id="STEAROYL-COA-bond40" atomRefs="STEAROYL-COA-atom28 STEAROYL-COA-atom29" order="1"/> <bond id="STEAROYL-COA-bond41" atomRefs="STEAROYL-COA-atom27 STEAROYL-COA-atom28" order="1"/> <bond id="STEAROYL-COA-bond42" atomRefs="STEAROYL-COA-atom26 STEAROYL-COA-atom27" order="1"/> <bond id="STEAROYL-COA-bond43" atomRefs="STEAROYL-COA-atom25 STEAROYL-COA-atom26" order="1"/> <bond id="STEAROYL-COA-bond44" atomRefs="STEAROYL-COA-atom24 STEAROYL-COA-atom25" order="1"/> <bond id="STEAROYL-COA-bond45" atomRefs="STEAROYL-COA-atom23 STEAROYL-COA-atom24" order="1"/> <bond id="STEAROYL-COA-bond46" atomRefs="STEAROYL-COA-atom22 STEAROYL-COA-atom23" order="1"/> <bond id="STEAROYL-COA-bond47" atomRefs="STEAROYL-COA-atom21 STEAROYL-COA-atom22" order="1"/> <bond id="STEAROYL-COA-bond48" atomRefs="STEAROYL-COA-atom20 STEAROYL-COA-atom21" order="1"/> <bond id="STEAROYL-COA-bond49" atomRefs="STEAROYL-COA-atom19 STEAROYL-COA-atom20" order="1"/> <bond id="STEAROYL-COA-bond50" atomRefs="STEAROYL-COA-atom18 STEAROYL-COA-atom63" order="1"/> <bond id="STEAROYL-COA-bond51" atomRefs="STEAROYL-COA-atom43 STEAROYL-COA-atom18" 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CC(=O)NC4(C(O)CC(OCC3(OC(O[R])C(NC(C)=O)C(OC2(OC(CO)C(O)C(OC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)CO)C(=O)O)C(O)2))C(O)3))(OC(C(O)C(O)CO)4)C(=O)O)
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x2="-5137.0" y2="-11831.0" formalCharge="-1"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom33" elementType="O" x2="42497.0" y2="-38761.0" formalCharge="-1"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom34" elementType="N" x2="-24751.0" y2="-33468.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom35" elementType="C" x2="23817.0" y2="-28487.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom36" elementType="C" x2="10741.0" y2="-20704.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom37" elementType="C" x2="34714.0" y2="12298.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom38" elementType="C" x2="-16656.0" y2="-28954.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom39" elementType="O" x2="-33624.0" y2="-20859.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom40" elementType="O" x2="-34247.0" y2="-16812.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom41" elementType="C" x2="21482.0" y2="4514.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom42" elementType="C" x2="-40940.0" y2="-33779.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom43" elementType="N" x2="41407.0" y2="15255.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom44" elementType="P" x2="10274.0" y2="-3580.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom45" elementType="C" x2="34714.0" y2="4826.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom46" elementType="C" x2="-28331.0" y2="-13076.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom47" elementType="P" x2="-5137.0" y2="-3580.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom48" elementType="C" x2="-34247.0" y2="-8562.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom49" elementType="O" x2="16968.0" y2="-41407.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom50" elementType="C" x2="-40629.0" y2="-4826.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom51" elementType="C" x2="-28331.0" y2="-4826.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom52" elementType="C" x2="26152.0" y2="-12764.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom53" elementType="O" x2="25996.0" y2="-38761.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom54" elementType="C" x2="29265.0" y2="-18524.0"/> <atom id="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom55" elementType="S" x2="-2957.0" y2="-28487.0"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond1" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom55 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom4" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond2" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom54 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom28" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond3" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom54 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom3" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond4" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom53 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom7" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond5" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom52 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom14" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond6" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom52 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom54" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond7" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom51 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom30" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond8" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom50 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom48" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond9" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom49 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom24" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond10" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom48 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom51" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond11" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom47 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom31" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond12" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom46 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom51" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond13" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom26 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom45" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond14" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom44 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom17" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond15" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom43 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom10" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond16" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom37 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom43" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond17" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom42 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom13" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond18" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom41 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom5" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond19" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom40 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom48" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond20" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom39 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom18" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond21" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom38 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom34" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond22" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom45 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom37" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond23" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom36 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom12" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond24" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom35 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom24" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond25" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom34 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom18" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond26" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom33 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom7" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond27" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom32 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom47" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond28" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom31 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom44" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond29" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom30 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom29" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond30" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom29 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom47" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond31" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom27 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom51" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond32" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom25 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom41" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond33" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom24 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom12" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond34" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom37 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom23" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond35" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom23 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom25" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond36" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom22 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom52" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond37" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom21 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom44" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond38" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom20 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom47" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond39" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom19 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom3" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond40" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom18 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom42" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond41" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom17 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom22" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond42" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom16 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom23" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond43" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom15 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom50" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond44" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom14 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom1" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond45" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom13 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom9" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond46" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom12 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom8" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond47" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom11 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom7" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond48" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom10 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom26" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond49" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom9 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom50" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond50" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom8 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom55" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond51" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom7 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom28" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond52" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom6 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom8" order="2"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond53" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom5 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom45" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond54" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom4 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom38" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond55" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom2 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom44" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond56" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom1 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom26" order="1"/> <bond id="2-METHYL-3-HYDROXY-BUTYRYL-COA-bond57" atomRefs="2-METHYL-3-HYDROXY-BUTYRYL-COA-atom1 2-METHYL-3-HYDROXY-BUTYRYL-COA-atom3" order="1"/> <formula concise="H 40 S 1 P 3 N 7 O 18 C 26"/> 863.619 C3(N(C1(C(O)C(C(COP([O-])(=O)OP(=O)(OCC(C)(C)C(O)C(NCCC(NCCSC(=O)C(C(C)O)C)=O)=O)[O-])O1)OP([O-])([O-])=O))C2(N=CN=C(N)C=2N=3))
<cml> <molecule id="GLYCYL-PEPTIDE" title="glycyl-peptide" formalCharge="0" dictRef="dictGLYCYL-PEPTIDE"> <atomArray> <atom id="GLYCYL-PEPTIDE-atom1" elementType="N" x2="1631.0" y2="1504.0"/> <atom id="GLYCYL-PEPTIDE-atom2" elementType="C" x2="1751.0" y2="1433.0"/> <atom id="GLYCYL-PEPTIDE-atom3" elementType="C" x2="1446.0" y2="1425.0"/> <atom id="GLYCYL-PEPTIDE-atom4" elementType="C" x2="1867.0" y2="1490.0"/> <atom id="GLYCYL-PEPTIDE-atom5" elementType="R" x2="1750.0" y2="1302.0"/> <atom id="GLYCYL-PEPTIDE-atom6" elementType="C" x2="1322.0" y2="1468.0"/> <atom id="GLYCYL-PEPTIDE-atom7" elementType="O" x2="1446.0" y2="1301.0"/> <atom id="GLYCYL-PEPTIDE-atom8" elementType="O" x2="1868.0" y2="1651.0"/> <atom id="GLYCYL-PEPTIDE-atom9" elementType="O" x2="1979.0" y2="1422.0"/> <atom id="GLYCYL-PEPTIDE-atom10" elementType="N" x2="1321.0" y2="1643.0"/> </atomArray> <bondArray> <bond id="GLYCYL-PEPTIDE-bond1" atomRefs="GLYCYL-PEPTIDE-atom6 GLYCYL-PEPTIDE-atom10" order="1"/> <bond id="GLYCYL-PEPTIDE-bond2" atomRefs="GLYCYL-PEPTIDE-atom4 GLYCYL-PEPTIDE-atom9" order="2"/> <bond id="GLYCYL-PEPTIDE-bond3" atomRefs="GLYCYL-PEPTIDE-atom4 GLYCYL-PEPTIDE-atom8" order="1"/> <bond id="GLYCYL-PEPTIDE-bond4" atomRefs="GLYCYL-PEPTIDE-atom3 GLYCYL-PEPTIDE-atom7" order="2"/> <bond id="GLYCYL-PEPTIDE-bond5" atomRefs="GLYCYL-PEPTIDE-atom3 GLYCYL-PEPTIDE-atom6" order="1"/> <bond id="GLYCYL-PEPTIDE-bond6" atomRefs="GLYCYL-PEPTIDE-atom2 GLYCYL-PEPTIDE-atom5" order="1"/> <bond id="GLYCYL-PEPTIDE-bond7" atomRefs="GLYCYL-PEPTIDE-atom2 GLYCYL-PEPTIDE-atom4" order="1"/> <bond id="GLYCYL-PEPTIDE-bond8" atomRefs="GLYCYL-PEPTIDE-atom1 GLYCYL-PEPTIDE-atom3" order="1"/> <bond id="GLYCYL-PEPTIDE-bond9" atomRefs="GLYCYL-PEPTIDE-atom1 GLYCYL-PEPTIDE-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(NC(CN)=O)[R])(O)=O</string> </molecule> </cml>
<cml> <molecule id="Dermatan-NAcGal-4-sulfates" title="[dermatan]-4-O-sulfo-N-acetyl-D-galactosamine" formalCharge="-1" dictRef="dictDermatan-NAcGal-4-sulfates"> <atomArray> <atom id="Dermatan-NAcGal-4-sulfates-atom1" elementType="S" x2="1466.0" y2="1215.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom2" elementType="O" x2="1694.0" y2="1323.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom3" elementType="O" x2="1693.0" y2="1050.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom4" elementType="O" x2="1836.0" y2="1051.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom5" elementType="O" x2="1550.0" y2="1215.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom6" elementType="O" x2="1763.0" y2="1341.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom7" elementType="O" x2="1466.0" y2="1298.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom8" elementType="O" x2="1466.0" y2="1132.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom9" elementType="O" x2="1384.0" y2="1215.0" formalCharge="-1"/> <atom id="Dermatan-NAcGal-4-sulfates-atom10" elementType="N" x2="1836.0" y2="1215.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom11" elementType="C" x2="1694.0" y2="1216.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom12" elementType="C" x2="1766.0" y2="1175.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom13" elementType="C" x2="1622.0" y2="1174.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom14" elementType="C" x2="1766.0" y2="1092.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom15" elementType="C" x2="1622.0" y2="1092.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom16" elementType="C" x2="1550.0" y2="1050.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom17" elementType="C" x2="1836.0" y2="1299.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom18" elementType="C" x2="1909.0" y2="1340.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom19" elementType="R2" x2="1623.0" y2="1364.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom20" elementType="R1" x2="1836.0" y2="969.0"/> <atom id="Dermatan-NAcGal-4-sulfates-atom21" elementType="O" x2="1467.0" y2="1050.0"/> </atomArray> <bondArray> <bond id="Dermatan-NAcGal-4-sulfates-bond1" atomRefs="Dermatan-NAcGal-4-sulfates-atom1 Dermatan-NAcGal-4-sulfates-atom5" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond2" atomRefs="Dermatan-NAcGal-4-sulfates-atom1 Dermatan-NAcGal-4-sulfates-atom7" order="2"/> <bond id="Dermatan-NAcGal-4-sulfates-bond3" atomRefs="Dermatan-NAcGal-4-sulfates-atom1 Dermatan-NAcGal-4-sulfates-atom8" order="2"/> <bond id="Dermatan-NAcGal-4-sulfates-bond4" atomRefs="Dermatan-NAcGal-4-sulfates-atom1 Dermatan-NAcGal-4-sulfates-atom9" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond5" atomRefs="Dermatan-NAcGal-4-sulfates-atom11 Dermatan-NAcGal-4-sulfates-atom2" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond6" atomRefs="Dermatan-NAcGal-4-sulfates-atom3 Dermatan-NAcGal-4-sulfates-atom14" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond7" atomRefs="Dermatan-NAcGal-4-sulfates-atom3 Dermatan-NAcGal-4-sulfates-atom15" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond8" atomRefs="Dermatan-NAcGal-4-sulfates-atom14 Dermatan-NAcGal-4-sulfates-atom4" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond9" atomRefs="Dermatan-NAcGal-4-sulfates-atom13 Dermatan-NAcGal-4-sulfates-atom5" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond10" atomRefs="Dermatan-NAcGal-4-sulfates-atom6 Dermatan-NAcGal-4-sulfates-atom17" order="2"/> <bond id="Dermatan-NAcGal-4-sulfates-bond11" atomRefs="Dermatan-NAcGal-4-sulfates-atom12 Dermatan-NAcGal-4-sulfates-atom10" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond12" atomRefs="Dermatan-NAcGal-4-sulfates-atom10 Dermatan-NAcGal-4-sulfates-atom17" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond13" atomRefs="Dermatan-NAcGal-4-sulfates-atom11 Dermatan-NAcGal-4-sulfates-atom12" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond14" atomRefs="Dermatan-NAcGal-4-sulfates-atom11 Dermatan-NAcGal-4-sulfates-atom13" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond15" atomRefs="Dermatan-NAcGal-4-sulfates-atom12 Dermatan-NAcGal-4-sulfates-atom14" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond16" atomRefs="Dermatan-NAcGal-4-sulfates-atom13 Dermatan-NAcGal-4-sulfates-atom15" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond17" atomRefs="Dermatan-NAcGal-4-sulfates-atom15 Dermatan-NAcGal-4-sulfates-atom16" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond18" atomRefs="Dermatan-NAcGal-4-sulfates-atom17 Dermatan-NAcGal-4-sulfates-atom18" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond19" atomRefs="Dermatan-NAcGal-4-sulfates-atom2 Dermatan-NAcGal-4-sulfates-atom19" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond20" atomRefs="Dermatan-NAcGal-4-sulfates-atom4 Dermatan-NAcGal-4-sulfates-atom20" order="1"/> <bond id="Dermatan-NAcGal-4-sulfates-bond21" atomRefs="Dermatan-NAcGal-4-sulfates-atom16 Dermatan-NAcGal-4-sulfates-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(C(C(C(O[R1])O1)NC(C)=O)O[R2])OS([O-])(=O)=O)</string> </molecule> </cml>
<cml> <molecule id="Carboxylic-esters" title="a carboxylic ester" formalCharge="0" dictRef="dictCarboxylic-esters"> <atomArray> <atom id="Carboxylic-esters-atom1" elementType="R" x2="-3624.0" y2="-2681.0"/> <atom id="Carboxylic-esters-atom2" elementType="C" x2="-3041.0" y2="-2098.0"/> <atom id="Carboxylic-esters-atom3" elementType="O" x2="-2457.0" y2="-2681.0"/> <atom id="Carboxylic-esters-atom4" elementType="O" x2="-3041.0" y2="-1273.0"/> <atom id="Carboxylic-esters-atom5" elementType="R" x2="-2326.0" y2="-860.0"/> </atomArray> <bondArray> <bond id="Carboxylic-esters-bond1" atomRefs="Carboxylic-esters-atom1 Carboxylic-esters-atom2" order="1"/> <bond id="Carboxylic-esters-bond2" atomRefs="Carboxylic-esters-atom2 Carboxylic-esters-atom3" order="2"/> <bond id="Carboxylic-esters-bond3" atomRefs="Carboxylic-esters-atom2 Carboxylic-esters-atom4" order="1"/> <bond id="Carboxylic-esters-bond4" atomRefs="Carboxylic-esters-atom4 Carboxylic-esters-atom5" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O[R])(=O)[R]</string> </molecule> </cml>
<cml> <molecule id="FORMYL-L-METHIONYL-PEPTIDE" title="formyl-L-methionyl peptide" formalCharge="0" dictRef="dictFORMYL-L-METHIONYL-PEPTIDE"> <atomArray> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom1" elementType="C" x2="0.0" y2="-2062.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom2" elementType="O" x2="2143.0" y2="0.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom3" elementType="O" x2="10002.0" y2="-1238.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom4" elementType="O" x2="7859.0" y2="-3300.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom5" elementType="O" x2="5716.0" y2="-1238.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom6" elementType="O" x2="3572.0" y2="-3300.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom7" elementType="O" x2="10717.0" y2="-2475.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom8" elementType="R" x2="9288.0" y2="-3300.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom9" elementType="R" x2="7144.0" y2="-1238.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom10" elementType="R" x2="5001.0" y2="-3300.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom11" elementType="C" x2="2143.0" y2="-825.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom12" elementType="C" x2="1429.0" y2="-2062.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom13" elementType="C" x2="2143.0" y2="-2475.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom14" elementType="N" x2="2858.0" y2="-1238.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom15" elementType="N" x2="8574.0" y2="-2062.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom16" elementType="N" x2="6430.0" y2="-2475.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom17" elementType="N" x2="4287.0" y2="-2062.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom18" elementType="S" x2="714.0" y2="-2475.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom19" elementType="C" x2="10002.0" y2="-2062.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom20" elementType="C" x2="7859.0" y2="-2475.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom21" elementType="C" x2="5716.0" y2="-2062.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom22" elementType="C" x2="3572.0" y2="-2475.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom23" elementType="C" x2="9288.0" y2="-2475.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom24" elementType="C" x2="7144.0" y2="-2062.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom25" elementType="C" x2="5001.0" y2="-2475.0"/> <atom id="FORMYL-L-METHIONYL-PEPTIDE-atom26" elementType="C" x2="2858.0" y2="-2062.0"/> </atomArray> <bondArray> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond1" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom22 FORMYL-L-METHIONYL-PEPTIDE-atom26" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond2" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom21 FORMYL-L-METHIONYL-PEPTIDE-atom25" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond3" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom20 FORMYL-L-METHIONYL-PEPTIDE-atom24" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond4" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom19 FORMYL-L-METHIONYL-PEPTIDE-atom23" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond5" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom17 FORMYL-L-METHIONYL-PEPTIDE-atom25" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond6" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom17 FORMYL-L-METHIONYL-PEPTIDE-atom22" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond7" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom16 FORMYL-L-METHIONYL-PEPTIDE-atom24" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond8" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom16 FORMYL-L-METHIONYL-PEPTIDE-atom21" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond9" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom15 FORMYL-L-METHIONYL-PEPTIDE-atom23" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond10" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom15 FORMYL-L-METHIONYL-PEPTIDE-atom20" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond11" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom14 FORMYL-L-METHIONYL-PEPTIDE-atom26" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond12" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom13 FORMYL-L-METHIONYL-PEPTIDE-atom26" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond13" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom12 FORMYL-L-METHIONYL-PEPTIDE-atom18" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond14" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom12 FORMYL-L-METHIONYL-PEPTIDE-atom13" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond15" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom11 FORMYL-L-METHIONYL-PEPTIDE-atom14" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond16" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom25 FORMYL-L-METHIONYL-PEPTIDE-atom10" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond17" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom9 FORMYL-L-METHIONYL-PEPTIDE-atom24" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond18" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom23 FORMYL-L-METHIONYL-PEPTIDE-atom8" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond19" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom7 FORMYL-L-METHIONYL-PEPTIDE-atom19" order="1"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond20" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom6 FORMYL-L-METHIONYL-PEPTIDE-atom22" order="2"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond21" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom5 FORMYL-L-METHIONYL-PEPTIDE-atom21" order="2"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond22" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom4 FORMYL-L-METHIONYL-PEPTIDE-atom20" order="2"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond23" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom3 FORMYL-L-METHIONYL-PEPTIDE-atom19" order="2"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond24" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom2 FORMYL-L-METHIONYL-PEPTIDE-atom11" order="2"/> <bond id="FORMYL-L-METHIONYL-PEPTIDE-bond25" atomRefs="FORMYL-L-METHIONYL-PEPTIDE-atom1 FORMYL-L-METHIONYL-PEPTIDE-atom18" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)NC(CCSC)C(=O)NC([R])C(=O)NC([R])C(=O)NC([R])C(=O)O</string> </molecule> </cml>
<atom id="BUTHIONINE-SULFOXIMINE-atom1" elementType="C" x2="-79685.0" y2="5625.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom2" elementType="C" x2="-73539.0" y2="729.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom3" elementType="C" x2="-66395.0" y2="4854.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom4" elementType="C" x2="-59250.0" y2="729.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom5" elementType="C" x2="-46325.0" y2="10114.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom6" elementType="C" x2="-39493.0" y2="4739.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom7" elementType="C" x2="-32035.0" y2="9802.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom8" elementType="C" x2="-32035.0" y2="15239.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom9" elementType="S" x2="-53156.0" y2="5364.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom10" elementType="O" x2="-47157.0" y2="-4281.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom11" elementType="N" x2="-59156.0" y2="14696.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom12" elementType="N" x2="-23641.0" y2="3489.0" formalCharge="1"/> <atom id="BUTHIONINE-SULFOXIMINE-atom13" elementType="O" x2="-38494.0" y2="22322.0"/> <atom id="BUTHIONINE-SULFOXIMINE-atom14" elementType="O" x2="-24014.0" y2="21697.0" formalCharge="-1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond1" atomRefs="BUTHIONINE-SULFOXIMINE-atom8 BUTHIONINE-SULFOXIMINE-atom14" order="1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond2" atomRefs="BUTHIONINE-SULFOXIMINE-atom8 BUTHIONINE-SULFOXIMINE-atom13" order="2"/> <bond id="BUTHIONINE-SULFOXIMINE-bond3" atomRefs="BUTHIONINE-SULFOXIMINE-atom7 BUTHIONINE-SULFOXIMINE-atom8" order="1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond4" atomRefs="BUTHIONINE-SULFOXIMINE-atom7 BUTHIONINE-SULFOXIMINE-atom12" order="1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond5" atomRefs="BUTHIONINE-SULFOXIMINE-atom6 BUTHIONINE-SULFOXIMINE-atom7" order="1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond6" atomRefs="BUTHIONINE-SULFOXIMINE-atom5 BUTHIONINE-SULFOXIMINE-atom6" order="1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond7" atomRefs="BUTHIONINE-SULFOXIMINE-atom9 BUTHIONINE-SULFOXIMINE-atom5" order="1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond8" atomRefs="BUTHIONINE-SULFOXIMINE-atom9 BUTHIONINE-SULFOXIMINE-atom11" order="2"/> <bond id="BUTHIONINE-SULFOXIMINE-bond9" atomRefs="BUTHIONINE-SULFOXIMINE-atom9 BUTHIONINE-SULFOXIMINE-atom10" order="2"/> <bond id="BUTHIONINE-SULFOXIMINE-bond10" atomRefs="BUTHIONINE-SULFOXIMINE-atom4 BUTHIONINE-SULFOXIMINE-atom9" order="1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond11" atomRefs="BUTHIONINE-SULFOXIMINE-atom3 BUTHIONINE-SULFOXIMINE-atom4" order="1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond12" atomRefs="BUTHIONINE-SULFOXIMINE-atom2 BUTHIONINE-SULFOXIMINE-atom3" order="1"/> <bond id="BUTHIONINE-SULFOXIMINE-bond13" atomRefs="BUTHIONINE-SULFOXIMINE-atom1 BUTHIONINE-SULFOXIMINE-atom2" order="1"/> <formula concise="H 18 N 2 O 3 S 1 C 8"/> 222.302 CCCCS(=O)(=N)CCC([N+])C(=O)[O-]
<atom id="Nucleosides-atom1" elementType="O" x2="0.0" y2="-1155.0"/> <atom id="Nucleosides-atom2" elementType="O" x2="2962.0" y2="0.0"/> <atom id="Nucleosides-atom3" elementType="O" x2="1168.0" y2="0.0"/> <atom id="Nucleosides-atom4" elementType="Bases" x2="3706.0" y2="-2066.0"/> <atom id="Nucleosides-atom5" elementType="C" x2="613.0" y2="-1707.0"/> <atom id="Nucleosides-atom6" elementType="O" x2="2065.0" y2="-1937.0"/> <atom id="Nucleosides-atom7" elementType="C" x2="2733.0" y2="-1452.0"/> <atom id="Nucleosides-atom8" elementType="C" x2="2478.0" y2="-668.0"/> <atom id="Nucleosides-atom9" elementType="C" x2="1652.0" y2="-668.0"/> <atom id="Nucleosides-atom10" elementType="C" x2="1398.0" y2="-1452.0"/> <bond id="Nucleosides-bond1" atomRefs="Nucleosides-atom9 Nucleosides-atom10" order="1"/> <bond id="Nucleosides-bond2" atomRefs="Nucleosides-atom8 Nucleosides-atom9" order="1"/> <bond id="Nucleosides-bond3" atomRefs="Nucleosides-atom7 Nucleosides-atom8" order="1"/> <bond id="Nucleosides-bond4" atomRefs="Nucleosides-atom6 Nucleosides-atom10" order="1"/> <bond id="Nucleosides-bond5" atomRefs="Nucleosides-atom6 Nucleosides-atom7" order="1"/> <bond id="Nucleosides-bond6" atomRefs="Nucleosides-atom10 Nucleosides-atom5" order="1"/> <bond id="Nucleosides-bond7" atomRefs="Nucleosides-atom7 Nucleosides-atom4" order="1"/> <bond id="Nucleosides-bond8" atomRefs="Nucleosides-atom9 Nucleosides-atom3" order="1"/> <bond id="Nucleosides-bond9" atomRefs="Nucleosides-atom8 Nucleosides-atom2" order="1"/> <bond id="Nucleosides-bond10" atomRefs="Nucleosides-atom1 Nucleosides-atom5" order="1"/> <formula concise=""/> C(O)C1(OC([a nucleobase])C(O)C(O)1)
<atom id="5-P-BETA-D-RIBOSYL-AMINE-atom1" elementType="C" x2="2244.0" y2="-5235.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom2" elementType="O" x2="-21812.0" y2="-5235.0" formalCharge="-1"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom3" elementType="O" x2="-6607.0" y2="-5235.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom4" elementType="N" x2="21749.0" y2="-5298.0" formalCharge="1"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom5" elementType="O" x2="18010.0" y2="-21812.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom6" elementType="C" x2="21749.0" y2="-10221.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom7" elementType="P" x2="-14896.0" y2="-5235.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom8" elementType="O" x2="5859.0" y2="-21812.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom9" elementType="O" x2="11966.0" y2="-4735.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom10" elementType="O" x2="-14896.0" y2="-12215.0" formalCharge="-1"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom11" elementType="O" x2="-14896.0" y2="1682.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom12" elementType="C" x2="18010.0" y2="-17637.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom13" elementType="C" x2="5859.0" y2="-17637.0"/> <atom id="5-P-BETA-D-RIBOSYL-AMINE-atom14" elementType="C" x2="2244.0" y2="-10221.0"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond1" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom14 5-P-BETA-D-RIBOSYL-AMINE-atom13" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond2" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom14 5-P-BETA-D-RIBOSYL-AMINE-atom9" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond3" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom13 5-P-BETA-D-RIBOSYL-AMINE-atom12" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond4" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom11 5-P-BETA-D-RIBOSYL-AMINE-atom7" order="2"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond5" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom10 5-P-BETA-D-RIBOSYL-AMINE-atom7" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond6" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom9 5-P-BETA-D-RIBOSYL-AMINE-atom6" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond7" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom8 5-P-BETA-D-RIBOSYL-AMINE-atom13" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond8" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom7 5-P-BETA-D-RIBOSYL-AMINE-atom3" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond9" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom6 5-P-BETA-D-RIBOSYL-AMINE-atom12" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond10" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom5 5-P-BETA-D-RIBOSYL-AMINE-atom12" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond11" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom4 5-P-BETA-D-RIBOSYL-AMINE-atom6" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond12" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom3 5-P-BETA-D-RIBOSYL-AMINE-atom1" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond13" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom2 5-P-BETA-D-RIBOSYL-AMINE-atom7" order="1"/> <bond id="5-P-BETA-D-RIBOSYL-AMINE-bond14" atomRefs="5-P-BETA-D-RIBOSYL-AMINE-atom1 5-P-BETA-D-RIBOSYL-AMINE-atom14" order="1"/> <formula concise="H 11 P 1 N 1 O 7 C 5"/> 228.118 C(C1(OC([N+])C(O)C(O)1))OP([O-])([O-])=O
<atom id="Pi-atom1" elementType="P" x2="-1400.0" y2="-1400.0"/> <atom id="Pi-atom2" elementType="O" x2="823600.0" y2="-1400.0" formalCharge="-1"/> <atom id="Pi-atom3" elementType="O" x2="-1400.0" y2="823600.0" formalCharge="-1"/> <atom id="Pi-atom4" elementType="O" x2="-1400.0" y2="-826400.0"/> <atom id="Pi-atom5" elementType="O" x2="-826400.0" y2="-1400.0"/> <bond id="Pi-bond1" atomRefs="Pi-atom5 Pi-atom1" order="2"/> <bond id="Pi-bond2" atomRefs="Pi-atom4 Pi-atom1" order="1"/> <bond id="Pi-bond3" atomRefs="Pi-atom3 Pi-atom1" order="1"/> <bond id="Pi-bond4" atomRefs="Pi-atom2 Pi-atom1" order="1"/> <formula concise="H 1 O 4 P 1"/> 95.979 P([O-])([O-])(O)=O
<atom id="OXIDIZED-GLUTATHIONE-atom1" elementType="O" x2="-7365.0" y2="5134.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom2" elementType="C" x2="-7365.0" y2="-26784.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom3" elementType="O" x2="20646.0" y2="-10156.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom4" elementType="N" x2="20869.0" y2="-26784.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom5" elementType="C" x2="27230.0" y2="25444.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom6" elementType="C" x2="-20534.0" y2="12611.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom7" elementType="C" x2="27230.0" y2="-13615.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom8" elementType="C" x2="27230.0" y2="17186.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom9" elementType="O" x2="14173.0" y2="-15178.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom10" elementType="O" x2="14173.0" y2="24663.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom11" elementType="C" x2="6584.0" y2="6026.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom12" elementType="C" x2="-27565.0" y2="25444.0"/> <atom 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x2="-34261.0" y2="28792.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom36" elementType="N" x2="-446.0" y2="17186.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom37" elementType="C" x2="-7365.0" y2="12611.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom38" elementType="S" x2="6584.0" y2="-2790.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom39" elementType="C" x2="-27565.0" y2="-13615.0"/> <atom id="OXIDIZED-GLUTATHIONE-atom40" elementType="O" x2="34149.0" y2="28458.0" formalCharge="-1"/> <bond id="OXIDIZED-GLUTATHIONE-bond1" atomRefs="OXIDIZED-GLUTATHIONE-atom39 OXIDIZED-GLUTATHIONE-atom33" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond2" atomRefs="OXIDIZED-GLUTATHIONE-atom39 OXIDIZED-GLUTATHIONE-atom24" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond3" atomRefs="OXIDIZED-GLUTATHIONE-atom38 OXIDIZED-GLUTATHIONE-atom11" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond4" atomRefs="OXIDIZED-GLUTATHIONE-atom37 OXIDIZED-GLUTATHIONE-atom36" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond5" atomRefs="OXIDIZED-GLUTATHIONE-atom37 OXIDIZED-GLUTATHIONE-atom1" order="2"/> <bond id="OXIDIZED-GLUTATHIONE-bond6" atomRefs="OXIDIZED-GLUTATHIONE-atom36 OXIDIZED-GLUTATHIONE-atom26" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond7" atomRefs="OXIDIZED-GLUTATHIONE-atom34 OXIDIZED-GLUTATHIONE-atom38" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond8" atomRefs="OXIDIZED-GLUTATHIONE-atom33 OXIDIZED-GLUTATHIONE-atom19" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond9" atomRefs="OXIDIZED-GLUTATHIONE-atom33 OXIDIZED-GLUTATHIONE-atom28" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond10" atomRefs="OXIDIZED-GLUTATHIONE-atom32 OXIDIZED-GLUTATHIONE-atom13" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond11" atomRefs="OXIDIZED-GLUTATHIONE-atom32 OXIDIZED-GLUTATHIONE-atom10" order="2"/> <bond id="OXIDIZED-GLUTATHIONE-bond12" atomRefs="OXIDIZED-GLUTATHIONE-atom31 OXIDIZED-GLUTATHIONE-atom34" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond13" atomRefs="OXIDIZED-GLUTATHIONE-atom30 OXIDIZED-GLUTATHIONE-atom4" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond14" atomRefs="OXIDIZED-GLUTATHIONE-atom30 OXIDIZED-GLUTATHIONE-atom9" order="2"/> <bond id="OXIDIZED-GLUTATHIONE-bond15" atomRefs="OXIDIZED-GLUTATHIONE-atom27 OXIDIZED-GLUTATHIONE-atom39" order="2"/> <bond id="OXIDIZED-GLUTATHIONE-bond16" atomRefs="OXIDIZED-GLUTATHIONE-atom26 OXIDIZED-GLUTATHIONE-atom32" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond17" atomRefs="OXIDIZED-GLUTATHIONE-atom26 OXIDIZED-GLUTATHIONE-atom11" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond18" atomRefs="OXIDIZED-GLUTATHIONE-atom25 OXIDIZED-GLUTATHIONE-atom30" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond19" atomRefs="OXIDIZED-GLUTATHIONE-atom25 OXIDIZED-GLUTATHIONE-atom31" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond20" atomRefs="OXIDIZED-GLUTATHIONE-atom23 OXIDIZED-GLUTATHIONE-atom7" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond21" atomRefs="OXIDIZED-GLUTATHIONE-atom21 OXIDIZED-GLUTATHIONE-atom6" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond22" atomRefs="OXIDIZED-GLUTATHIONE-atom21 OXIDIZED-GLUTATHIONE-atom18" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond23" atomRefs="OXIDIZED-GLUTATHIONE-atom20 OXIDIZED-GLUTATHIONE-atom2" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond24" atomRefs="OXIDIZED-GLUTATHIONE-atom19 OXIDIZED-GLUTATHIONE-atom20" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond25" atomRefs="OXIDIZED-GLUTATHIONE-atom16 OXIDIZED-GLUTATHIONE-atom25" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond26" atomRefs="OXIDIZED-GLUTATHIONE-atom14 OXIDIZED-GLUTATHIONE-atom37" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond27" atomRefs="OXIDIZED-GLUTATHIONE-atom13 OXIDIZED-GLUTATHIONE-atom8" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond28" atomRefs="OXIDIZED-GLUTATHIONE-atom12 OXIDIZED-GLUTATHIONE-atom21" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond29" atomRefs="OXIDIZED-GLUTATHIONE-atom12 OXIDIZED-GLUTATHIONE-atom35" order="2"/> <bond id="OXIDIZED-GLUTATHIONE-bond30" atomRefs="OXIDIZED-GLUTATHIONE-atom12 OXIDIZED-GLUTATHIONE-atom15" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond31" atomRefs="OXIDIZED-GLUTATHIONE-atom8 OXIDIZED-GLUTATHIONE-atom5" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond32" atomRefs="OXIDIZED-GLUTATHIONE-atom7 OXIDIZED-GLUTATHIONE-atom29" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond33" atomRefs="OXIDIZED-GLUTATHIONE-atom7 OXIDIZED-GLUTATHIONE-atom3" order="2"/> <bond id="OXIDIZED-GLUTATHIONE-bond34" atomRefs="OXIDIZED-GLUTATHIONE-atom6 OXIDIZED-GLUTATHIONE-atom14" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond35" atomRefs="OXIDIZED-GLUTATHIONE-atom5 OXIDIZED-GLUTATHIONE-atom40" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond36" atomRefs="OXIDIZED-GLUTATHIONE-atom5 OXIDIZED-GLUTATHIONE-atom22" order="2"/> <bond id="OXIDIZED-GLUTATHIONE-bond37" atomRefs="OXIDIZED-GLUTATHIONE-atom4 OXIDIZED-GLUTATHIONE-atom23" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond38" atomRefs="OXIDIZED-GLUTATHIONE-atom2 OXIDIZED-GLUTATHIONE-atom16" order="1"/> <bond id="OXIDIZED-GLUTATHIONE-bond39" atomRefs="OXIDIZED-GLUTATHIONE-atom2 OXIDIZED-GLUTATHIONE-atom17" order="2"/> <formula concise="H 30 S 2 N 6 C 20 O 12"/> 610.61 C(=O)(NC(CSSCC(C(=O)NCC(=O)[O-])NC(CCC(C([O-])=O)[N+])=O)C(=O)NCC(=O)[O-])CCC([N+])C(=O)[O-]
<atom id="GLT-atom1" elementType="C" x2="1537.0" y2="1031.0"/> <atom id="GLT-atom2" elementType="C" x2="1467.0" y2="987.0"/> <atom id="GLT-atom3" elementType="C" x2="1608.0" y2="992.0"/> <atom id="GLT-atom4" elementType="N" x2="1535.0" y2="1114.0" formalCharge="1"/> <atom id="GLT-atom5" elementType="C" x2="1393.0" y2="1026.0"/> <atom id="GLT-atom6" elementType="O" x2="1678.0" y2="1039.0" formalCharge="-1"/> <atom id="GLT-atom7" elementType="O" x2="1607.0" y2="910.0"/> <atom id="GLT-atom8" elementType="C" x2="1323.0" y2="983.0"/> <atom id="GLT-atom9" elementType="O" x2="1251.0" y2="1022.0" formalCharge="-1"/> <atom id="GLT-atom10" elementType="O" x2="1322.0" y2="900.0"/> <bond id="GLT-bond1" atomRefs="GLT-atom1 GLT-atom2" order="1"/> <bond id="GLT-bond2" atomRefs="GLT-atom1 GLT-atom3" order="1"/> <bond id="GLT-bond3" atomRefs="GLT-atom1 GLT-atom4" order="1"/> <bond id="GLT-bond4" atomRefs="GLT-atom2 GLT-atom5" order="1"/> <bond id="GLT-bond5" atomRefs="GLT-atom3 GLT-atom6" order="1"/> <bond id="GLT-bond6" atomRefs="GLT-atom3 GLT-atom7" order="2"/> <bond id="GLT-bond7" atomRefs="GLT-atom5 GLT-atom8" order="1"/> <bond id="GLT-bond8" atomRefs="GLT-atom8 GLT-atom9" order="1"/> <bond id="GLT-bond9" atomRefs="GLT-atom8 GLT-atom10" order="2"/> <formula concise="H 8 O 4 N 1 C 5"/> 146.122 C(=O)([O-])C([N+])CCC(=O)[O-]
<atom id="CPD-4-atom1" elementType="C" x2="-97300.0" y2="-630.0"/> <atom id="CPD-4-atom2" elementType="C" x2="-97300.0" y2="81880.0"/> <atom id="CPD-4-atom3" elementType="C" x2="45590.0" y2="-630.0"/> <atom id="CPD-4-atom4" elementType="C" x2="45590.0" y2="81880.0"/> <atom id="CPD-4-atom5" elementType="C" x2="-240180.0" y2="81880.0"/> <atom id="CPD-4-atom6" elementType="C" x2="188460.0" y2="-630.0"/> <atom id="CPD-4-atom7" elementType="C" x2="188460.0" y2="81880.0"/> <atom id="CPD-4-atom8" elementType="C" x2="259910.0" y2="123130.0"/> <atom id="CPD-4-atom9" elementType="N" x2="-240180.0" y2="-630.0"/> <atom id="CPD-4-atom10" elementType="N" x2="-168730.0" y2="123130.0"/> <atom id="CPD-4-atom11" elementType="C" x2="-168730.0" y2="-41880.0"/> <atom id="CPD-4-atom12" elementType="O" x2="-168730.0" y2="-124380.0"/> <atom id="CPD-4-atom13" elementType="N" x2="-311620.0" y2="123130.0"/> <atom id="CPD-4-atom14" elementType="N" x2="-25860.0" y2="-41880.0"/> <atom id="CPD-4-atom15" elementType="N" x2="-25860.0" y2="123130.0"/> <atom id="CPD-4-atom16" elementType="O" x2="117040.0" y2="123130.0"/> <atom id="CPD-4-atom17" elementType="C" x2="117040.0" y2="-41880.0"/> <atom id="CPD-4-atom18" elementType="S" x2="117040.0" y2="-124380.0"/> <atom id="CPD-4-atom19" elementType="S" x2="259910.0" y2="-41880.0" formalCharge="-1"/> <atom id="CPD-4-atom20" elementType="O" x2="331360.0" y2="81880.0"/> <atom id="CPD-4-atom21" elementType="P" x2="402800.0" y2="123130.0"/> <atom id="CPD-4-atom22" elementType="O" x2="444050.0" y2="51680.0" formalCharge="-1"/> <atom id="CPD-4-atom23" elementType="O" x2="474250.0" y2="164370.0"/> <atom id="CPD-4-atom24" elementType="O" x2="361550.0" y2="194550.0" formalCharge="-1"/> <bond id="CPD-4-bond1" atomRefs="CPD-4-atom11 CPD-4-atom9" order="1"/> <bond id="CPD-4-bond2" atomRefs="CPD-4-atom1 CPD-4-atom11" order="1"/> <bond id="CPD-4-bond3" atomRefs="CPD-4-atom9 CPD-4-atom5" order="1"/> <bond id="CPD-4-bond4" atomRefs="CPD-4-atom5 CPD-4-atom10" order="2"/> <bond id="CPD-4-bond5" atomRefs="CPD-4-atom10 CPD-4-atom2" order="1"/> <bond id="CPD-4-bond6" atomRefs="CPD-4-atom14 CPD-4-atom1" order="1"/> <bond id="CPD-4-bond7" atomRefs="CPD-4-atom2 CPD-4-atom1" order="2"/> <bond id="CPD-4-bond8" atomRefs="CPD-4-atom2 CPD-4-atom15" order="1"/> <bond id="CPD-4-bond9" atomRefs="CPD-4-atom14 CPD-4-atom3" order="1"/> <bond id="CPD-4-bond10" atomRefs="CPD-4-atom15 CPD-4-atom4" order="1"/> <bond id="CPD-4-bond11" atomRefs="CPD-4-atom17 CPD-4-atom3" order="1"/> <bond id="CPD-4-bond12" atomRefs="CPD-4-atom3 CPD-4-atom4" order="1"/> <bond id="CPD-4-bond13" atomRefs="CPD-4-atom4 CPD-4-atom16" order="1"/> <bond id="CPD-4-bond14" atomRefs="CPD-4-atom17 CPD-4-atom6" order="2"/> <bond id="CPD-4-bond15" atomRefs="CPD-4-atom16 CPD-4-atom7" order="1"/> <bond id="CPD-4-bond16" atomRefs="CPD-4-atom5 CPD-4-atom13" order="1"/> <bond id="CPD-4-bond17" atomRefs="CPD-4-atom19 CPD-4-atom6" order="1"/> <bond id="CPD-4-bond18" atomRefs="CPD-4-atom6 CPD-4-atom7" order="1"/> <bond id="CPD-4-bond19" atomRefs="CPD-4-atom7 CPD-4-atom8" order="1"/> <bond id="CPD-4-bond20" atomRefs="CPD-4-atom8 CPD-4-atom20" order="1"/> <bond id="CPD-4-bond21" atomRefs="CPD-4-atom11 CPD-4-atom12" order="2"/> <bond id="CPD-4-bond22" atomRefs="CPD-4-atom17 CPD-4-atom18" order="1"/> <bond id="CPD-4-bond23" atomRefs="CPD-4-atom20 CPD-4-atom21" order="1"/> <bond id="CPD-4-bond24" atomRefs="CPD-4-atom21 CPD-4-atom22" order="1"/> <bond id="CPD-4-bond25" atomRefs="CPD-4-atom21 CPD-4-atom23" order="2"/> <bond id="CPD-4-bond26" atomRefs="CPD-4-atom21 CPD-4-atom24" order="1"/> <formula concise="H 11 P 1 S 2 O 6 N 5 C 10"/> 392.321 C3(N)(=NC2(NC1(OC(COP([O-])(=O)[O-])C([S-])=C(S)C1NC=2C(=O)N3)))
<cml> <molecule id="CPD-39" title="peptidylamidoglycolate" formalCharge="0" dictRef="dictCPD-39"> <atomArray> <atom id="CPD-39-atom1" elementType="H" x2="33596.0" y2="-1678.0"/> <atom id="CPD-39-atom2" elementType="H" x2="114553.0" y2="0.0"/> <atom id="CPD-39-atom3" elementType="H" x2="73569.0" y2="-35608.0"/> <atom id="CPD-39-atom4" elementType="O" x2="144117.0" y2="0.0"/> <atom id="CPD-39-atom5" elementType="O" x2="21835.0" y2="-34264.0"/> <atom id="CPD-39-atom6" elementType="O" x2="61817.0" y2="-2012.0"/> <atom id="CPD-39-atom7" elementType="O" x2="97090.0" y2="-35608.0"/> <atom id="CPD-39-atom8" elementType="O" x2="0.0" y2="-20492.0"/> <atom id="CPD-39-atom9" elementType="O" x2="151512.0" y2="-20492.0"/> <atom id="CPD-39-atom10" elementType="R" x2="126313.0" y2="-35608.0"/> <atom id="CPD-39-atom11" elementType="R" x2="51400.0" y2="-32920.0"/> <atom id="CPD-39-atom12" elementType="R" x2="85330.0" y2="-2012.0"/> <atom id="CPD-39-atom13" elementType="C" x2="7729.0" y2="-14782.0"/> <atom id="CPD-39-atom14" elementType="C" x2="138742.0" y2="-15450.0"/> <atom id="CPD-39-atom15" elementType="C" x2="21835.0" y2="-20492.0"/> <atom id="CPD-39-atom16" elementType="C" x2="61817.0" y2="-15450.0"/> <atom id="CPD-39-atom17" elementType="C" x2="97090.0" y2="-20492.0"/> <atom id="CPD-39-atom18" elementType="C" x2="126313.0" y2="-20492.0"/> <atom id="CPD-39-atom19" elementType="C" x2="50390.0" y2="-20492.0"/> <atom id="CPD-39-atom20" elementType="C" x2="85330.0" y2="-15450.0"/> <atom id="CPD-39-atom21" elementType="N" x2="33596.0" y2="-14782.0"/> <atom id="CPD-39-atom22" elementType="N" x2="114553.0" y2="-15450.0"/> <atom id="CPD-39-atom23" elementType="N" x2="73569.0" y2="-20492.0"/> </atomArray> <bondArray> <bond id="CPD-39-bond1" atomRefs="CPD-39-atom20 CPD-39-atom23" order="1"/> <bond id="CPD-39-bond2" atomRefs="CPD-39-atom19 CPD-39-atom21" order="1"/> <bond id="CPD-39-bond3" atomRefs="CPD-39-atom18 CPD-39-atom22" order="1"/> <bond id="CPD-39-bond4" atomRefs="CPD-39-atom17 CPD-39-atom22" order="1"/> <bond id="CPD-39-bond5" atomRefs="CPD-39-atom17 CPD-39-atom20" order="1"/> <bond id="CPD-39-bond6" atomRefs="CPD-39-atom16 CPD-39-atom23" order="1"/> <bond id="CPD-39-bond7" atomRefs="CPD-39-atom16 CPD-39-atom19" order="1"/> <bond id="CPD-39-bond8" atomRefs="CPD-39-atom15 CPD-39-atom21" order="1"/> <bond id="CPD-39-bond9" atomRefs="CPD-39-atom14 CPD-39-atom18" order="1"/> <bond id="CPD-39-bond10" atomRefs="CPD-39-atom13 CPD-39-atom15" order="1"/> <bond id="CPD-39-bond11" atomRefs="CPD-39-atom20 CPD-39-atom12" order="1"/> <bond id="CPD-39-bond12" atomRefs="CPD-39-atom19 CPD-39-atom11" order="1"/> <bond id="CPD-39-bond13" atomRefs="CPD-39-atom18 CPD-39-atom10" order="1"/> <bond id="CPD-39-bond14" atomRefs="CPD-39-atom9 CPD-39-atom14" order="1"/> <bond id="CPD-39-bond15" atomRefs="CPD-39-atom8 CPD-39-atom13" order="1"/> <bond id="CPD-39-bond16" atomRefs="CPD-39-atom7 CPD-39-atom17" order="2"/> <bond id="CPD-39-bond17" atomRefs="CPD-39-atom6 CPD-39-atom16" order="2"/> <bond id="CPD-39-bond18" atomRefs="CPD-39-atom5 CPD-39-atom15" order="2"/> <bond id="CPD-39-bond19" atomRefs="CPD-39-atom4 CPD-39-atom14" order="2"/> <bond id="CPD-39-bond20" atomRefs="CPD-39-atom3 CPD-39-atom23" order="1"/> <bond id="CPD-39-bond21" atomRefs="CPD-39-atom2 CPD-39-atom22" order="1"/> <bond id="CPD-39-bond22" atomRefs="CPD-39-atom1 CPD-39-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])(C(=O)O)[NH]C(=O)C([R])[NH]C(=O)C([R])[NH]C(=O)CO</string> </molecule> </cml>
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HYDROXYMETHYLBILANE-atom56" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond7" atomRefs="HYDROXYMETHYLBILANE-atom53 HYDROXYMETHYLBILANE-atom54" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond8" atomRefs="HYDROXYMETHYLBILANE-atom44 HYDROXYMETHYLBILANE-atom45" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond9" atomRefs="HYDROXYMETHYLBILANE-atom44 HYDROXYMETHYLBILANE-atom46" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond10" atomRefs="HYDROXYMETHYLBILANE-atom43 HYDROXYMETHYLBILANE-atom44" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond11" atomRefs="HYDROXYMETHYLBILANE-atom41 HYDROXYMETHYLBILANE-atom49" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond12" atomRefs="HYDROXYMETHYLBILANE-atom41 HYDROXYMETHYLBILANE-atom50" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond13" atomRefs="HYDROXYMETHYLBILANE-atom40 HYDROXYMETHYLBILANE-atom41" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond14" atomRefs="HYDROXYMETHYLBILANE-atom39 HYDROXYMETHYLBILANE-atom52" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond15" atomRefs="HYDROXYMETHYLBILANE-atom39 HYDROXYMETHYLBILANE-atom51" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond16" atomRefs="HYDROXYMETHYLBILANE-atom38 HYDROXYMETHYLBILANE-atom47" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond17" atomRefs="HYDROXYMETHYLBILANE-atom38 HYDROXYMETHYLBILANE-atom48" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond18" atomRefs="HYDROXYMETHYLBILANE-atom37 HYDROXYMETHYLBILANE-atom38" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond19" atomRefs="HYDROXYMETHYLBILANE-atom36 HYDROXYMETHYLBILANE-atom39" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond20" atomRefs="HYDROXYMETHYLBILANE-atom27 HYDROXYMETHYLBILANE-atom34" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond21" atomRefs="HYDROXYMETHYLBILANE-atom27 HYDROXYMETHYLBILANE-atom35" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond22" atomRefs="HYDROXYMETHYLBILANE-atom26 HYDROXYMETHYLBILANE-atom27" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond23" atomRefs="HYDROXYMETHYLBILANE-atom25 HYDROXYMETHYLBILANE-atom26" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond24" atomRefs="HYDROXYMETHYLBILANE-atom24 HYDROXYMETHYLBILANE-atom33" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond25" atomRefs="HYDROXYMETHYLBILANE-atom24 HYDROXYMETHYLBILANE-atom32" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond26" atomRefs="HYDROXYMETHYLBILANE-atom23 HYDROXYMETHYLBILANE-atom24" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond27" atomRefs="HYDROXYMETHYLBILANE-atom22 HYDROXYMETHYLBILANE-atom23" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond28" atomRefs="HYDROXYMETHYLBILANE-atom6 HYDROXYMETHYLBILANE-atom22" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond29" atomRefs="HYDROXYMETHYLBILANE-atom5 HYDROXYMETHYLBILANE-atom42" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond30" atomRefs="HYDROXYMETHYLBILANE-atom13 HYDROXYMETHYLBILANE-atom43" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond31" atomRefs="HYDROXYMETHYLBILANE-atom21 HYDROXYMETHYLBILANE-atom37" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond32" atomRefs="HYDROXYMETHYLBILANE-atom12 HYDROXYMETHYLBILANE-atom21" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond33" atomRefs="HYDROXYMETHYLBILANE-atom15 HYDROXYMETHYLBILANE-atom40" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond34" atomRefs="HYDROXYMETHYLBILANE-atom20 HYDROXYMETHYLBILANE-atom36" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond35" atomRefs="HYDROXYMETHYLBILANE-atom14 HYDROXYMETHYLBILANE-atom20" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond36" atomRefs="HYDROXYMETHYLBILANE-atom4 HYDROXYMETHYLBILANE-atom53" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond37" atomRefs="HYDROXYMETHYLBILANE-atom3 HYDROXYMETHYLBILANE-atom25" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond38" atomRefs="HYDROXYMETHYLBILANE-atom17 HYDROXYMETHYLBILANE-atom19" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond39" atomRefs="HYDROXYMETHYLBILANE-atom17 HYDROXYMETHYLBILANE-atom30" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond40" atomRefs="HYDROXYMETHYLBILANE-atom16 HYDROXYMETHYLBILANE-atom18" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond41" atomRefs="HYDROXYMETHYLBILANE-atom30 HYDROXYMETHYLBILANE-atom16" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond42" atomRefs="HYDROXYMETHYLBILANE-atom16 HYDROXYMETHYLBILANE-atom15" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond43" atomRefs="HYDROXYMETHYLBILANE-atom14 HYDROXYMETHYLBILANE-atom17" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond44" atomRefs="HYDROXYMETHYLBILANE-atom15 HYDROXYMETHYLBILANE-atom14" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond45" atomRefs="HYDROXYMETHYLBILANE-atom13 HYDROXYMETHYLBILANE-atom12" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond46" atomRefs="HYDROXYMETHYLBILANE-atom11 HYDROXYMETHYLBILANE-atom18" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond47" atomRefs="HYDROXYMETHYLBILANE-atom12 HYDROXYMETHYLBILANE-atom11" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond48" atomRefs="HYDROXYMETHYLBILANE-atom11 HYDROXYMETHYLBILANE-atom29" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond49" atomRefs="HYDROXYMETHYLBILANE-atom10 HYDROXYMETHYLBILANE-atom60" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond50" atomRefs="HYDROXYMETHYLBILANE-atom10 HYDROXYMETHYLBILANE-atom13" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond51" atomRefs="HYDROXYMETHYLBILANE-atom29 HYDROXYMETHYLBILANE-atom10" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond52" atomRefs="HYDROXYMETHYLBILANE-atom1 HYDROXYMETHYLBILANE-atom19" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond53" atomRefs="HYDROXYMETHYLBILANE-atom28 HYDROXYMETHYLBILANE-atom8" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond54" atomRefs="HYDROXYMETHYLBILANE-atom7 HYDROXYMETHYLBILANE-atom9" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond55" atomRefs="HYDROXYMETHYLBILANE-atom7 HYDROXYMETHYLBILANE-atom28" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond56" atomRefs="HYDROXYMETHYLBILANE-atom6 HYDROXYMETHYLBILANE-atom7" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond57" atomRefs="HYDROXYMETHYLBILANE-atom8 HYDROXYMETHYLBILANE-atom5" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond58" atomRefs="HYDROXYMETHYLBILANE-atom5 HYDROXYMETHYLBILANE-atom6" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond59" atomRefs="HYDROXYMETHYLBILANE-atom2 HYDROXYMETHYLBILANE-atom9" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond60" atomRefs="HYDROXYMETHYLBILANE-atom3 HYDROXYMETHYLBILANE-atom4" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond61" atomRefs="HYDROXYMETHYLBILANE-atom2 HYDROXYMETHYLBILANE-atom3" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond62" atomRefs="HYDROXYMETHYLBILANE-atom31 HYDROXYMETHYLBILANE-atom2" order="1"/> <bond id="HYDROXYMETHYLBILANE-bond63" atomRefs="HYDROXYMETHYLBILANE-atom4 HYDROXYMETHYLBILANE-atom1" order="2"/> <bond id="HYDROXYMETHYLBILANE-bond64" atomRefs="HYDROXYMETHYLBILANE-atom1 HYDROXYMETHYLBILANE-atom31" order="1"/> <formula concise="H 38 O 17 N 4 C 40"/> 846.757 C(CCC1(C(=CNC=1CC2(NC(=C(C=2CCC([O-])=O)CC(=O)[O-])CC3(=C(C(=C(N3)CC4(NC(=C(C=4CCC([O-])=O)CC(=O)[O-])CO))CC([O-])=O)CCC(=O)[O-])))CC([O-])=O))(=O)[O-]
<atom id="NOREPINEPHRINE-atom1" elementType="C" x2="142990.0" y2="-91770.0"/> <atom id="NOREPINEPHRINE-atom2" elementType="C" x2="-710.0" y2="-174290.0"/> <atom id="NOREPINEPHRINE-atom3" elementType="O" x2="-214840.0" y2="-214840.0"/> <atom id="NOREPINEPHRINE-atom4" elementType="C" x2="-71850.0" y2="-214840.0"/> <atom id="NOREPINEPHRINE-atom5" elementType="O" x2="70430.0" y2="31300.0"/> <atom id="NOREPINEPHRINE-atom6" elementType="N" x2="214130.0" y2="-50510.0" formalCharge="1"/> <atom id="NOREPINEPHRINE-atom7" elementType="C" x2="-71850.0" y2="-50510.0"/> <atom id="NOREPINEPHRINE-atom8" elementType="C" x2="-143700.0" y2="-174290.0"/> <atom id="NOREPINEPHRINE-atom9" elementType="C" x2="-143700.0" y2="-91770.0"/> <atom id="NOREPINEPHRINE-atom10" elementType="C" x2="-710.0" y2="-91770.0"/> <atom id="NOREPINEPHRINE-atom11" elementType="C" x2="70430.0" y2="-50510.0"/> <atom id="NOREPINEPHRINE-atom12" elementType="O" x2="-214840.0" y2="-50510.0"/> <bond id="NOREPINEPHRINE-bond1" atomRefs="NOREPINEPHRINE-atom12 NOREPINEPHRINE-atom9" order="1"/> <bond id="NOREPINEPHRINE-bond2" atomRefs="NOREPINEPHRINE-atom11 NOREPINEPHRINE-atom10" order="1"/> <bond id="NOREPINEPHRINE-bond3" atomRefs="NOREPINEPHRINE-atom10 NOREPINEPHRINE-atom7" order="1"/> <bond id="NOREPINEPHRINE-bond4" atomRefs="NOREPINEPHRINE-atom9 NOREPINEPHRINE-atom8" order="1"/> <bond id="NOREPINEPHRINE-bond5" atomRefs="NOREPINEPHRINE-atom7 NOREPINEPHRINE-atom9" order="2"/> <bond id="NOREPINEPHRINE-bond6" atomRefs="NOREPINEPHRINE-atom6 NOREPINEPHRINE-atom1" order="1"/> <bond id="NOREPINEPHRINE-bond7" atomRefs="NOREPINEPHRINE-atom5 NOREPINEPHRINE-atom11" order="1"/> <bond id="NOREPINEPHRINE-bond8" atomRefs="NOREPINEPHRINE-atom8 NOREPINEPHRINE-atom4" order="2"/> <bond id="NOREPINEPHRINE-bond9" atomRefs="NOREPINEPHRINE-atom3 NOREPINEPHRINE-atom8" order="1"/> <bond id="NOREPINEPHRINE-bond10" atomRefs="NOREPINEPHRINE-atom2 NOREPINEPHRINE-atom10" order="2"/> <bond id="NOREPINEPHRINE-bond11" atomRefs="NOREPINEPHRINE-atom4 NOREPINEPHRINE-atom2" order="1"/> <bond id="NOREPINEPHRINE-bond12" atomRefs="NOREPINEPHRINE-atom1 NOREPINEPHRINE-atom11" order="1"/> <formula concise="H 12 N 1 O 3 C 8"/> 170.188 C(C(O)C1(=CC=C(O)C(=C1)O))[N+]
<cml> <molecule id="Chondroitin-GalNAc-6S" title="[chondroitin]-6-O-sulfo-N-acetylgalactosamine" formalCharge="-1" dictRef="dictChondroitin-GalNAc-6S"> <atomArray> <atom id="Chondroitin-GalNAc-6S-atom1" elementType="S" x2="1372.0" y2="1048.0"/> <atom id="Chondroitin-GalNAc-6S-atom2" elementType="O" x2="1684.0" y2="1315.0"/> <atom id="Chondroitin-GalNAc-6S-atom3" elementType="O" x2="1683.0" y2="1044.0"/> <atom id="Chondroitin-GalNAc-6S-atom4" elementType="O" x2="1825.0" y2="1045.0"/> <atom id="Chondroitin-GalNAc-6S-atom5" elementType="O" x2="1541.0" y2="1208.0"/> <atom id="Chondroitin-GalNAc-6S-atom6" elementType="O" x2="1455.0" y2="1048.0"/> <atom id="Chondroitin-GalNAc-6S-atom7" elementType="O" x2="1752.0" y2="1333.0"/> <atom id="Chondroitin-GalNAc-6S-atom8" elementType="O" x2="1372.0" y2="1130.0"/> <atom id="Chondroitin-GalNAc-6S-atom9" elementType="O" x2="1372.0" y2="965.0"/> <atom id="Chondroitin-GalNAc-6S-atom10" elementType="O" x2="1290.0" y2="1048.0" formalCharge="-1"/> <atom id="Chondroitin-GalNAc-6S-atom11" elementType="N" x2="1825.0" y2="1208.0"/> <atom id="Chondroitin-GalNAc-6S-atom12" elementType="C" x2="1684.0" y2="1209.0"/> <atom id="Chondroitin-GalNAc-6S-atom13" elementType="C" x2="1755.0" y2="1168.0"/> <atom id="Chondroitin-GalNAc-6S-atom14" elementType="C" x2="1612.0" y2="1167.0"/> <atom id="Chondroitin-GalNAc-6S-atom15" elementType="C" x2="1755.0" y2="1085.0"/> <atom id="Chondroitin-GalNAc-6S-atom16" elementType="C" x2="1612.0" y2="1085.0"/> <atom id="Chondroitin-GalNAc-6S-atom17" elementType="C" x2="1541.0" y2="1044.0"/> <atom id="Chondroitin-GalNAc-6S-atom18" elementType="C" x2="1825.0" y2="1291.0"/> <atom id="Chondroitin-GalNAc-6S-atom19" elementType="C" x2="1896.0" y2="1332.0"/> <atom id="Chondroitin-GalNAc-6S-atom20" elementType="R2" x2="1613.0" y2="1356.0"/> <atom id="Chondroitin-GalNAc-6S-atom21" elementType="R1" x2="1825.0" y2="963.0"/> </atomArray> <bondArray> <bond id="Chondroitin-GalNAc-6S-bond1" atomRefs="Chondroitin-GalNAc-6S-atom1 Chondroitin-GalNAc-6S-atom6" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond2" atomRefs="Chondroitin-GalNAc-6S-atom1 Chondroitin-GalNAc-6S-atom8" order="2"/> <bond id="Chondroitin-GalNAc-6S-bond3" atomRefs="Chondroitin-GalNAc-6S-atom1 Chondroitin-GalNAc-6S-atom9" order="2"/> <bond id="Chondroitin-GalNAc-6S-bond4" atomRefs="Chondroitin-GalNAc-6S-atom1 Chondroitin-GalNAc-6S-atom10" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond5" atomRefs="Chondroitin-GalNAc-6S-atom12 Chondroitin-GalNAc-6S-atom2" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond6" atomRefs="Chondroitin-GalNAc-6S-atom3 Chondroitin-GalNAc-6S-atom15" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond7" atomRefs="Chondroitin-GalNAc-6S-atom3 Chondroitin-GalNAc-6S-atom16" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond8" atomRefs="Chondroitin-GalNAc-6S-atom15 Chondroitin-GalNAc-6S-atom4" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond9" atomRefs="Chondroitin-GalNAc-6S-atom14 Chondroitin-GalNAc-6S-atom5" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond10" atomRefs="Chondroitin-GalNAc-6S-atom6 Chondroitin-GalNAc-6S-atom17" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond11" atomRefs="Chondroitin-GalNAc-6S-atom7 Chondroitin-GalNAc-6S-atom18" order="2"/> <bond id="Chondroitin-GalNAc-6S-bond12" atomRefs="Chondroitin-GalNAc-6S-atom13 Chondroitin-GalNAc-6S-atom11" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond13" atomRefs="Chondroitin-GalNAc-6S-atom11 Chondroitin-GalNAc-6S-atom18" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond14" atomRefs="Chondroitin-GalNAc-6S-atom12 Chondroitin-GalNAc-6S-atom13" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond15" atomRefs="Chondroitin-GalNAc-6S-atom12 Chondroitin-GalNAc-6S-atom14" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond16" atomRefs="Chondroitin-GalNAc-6S-atom13 Chondroitin-GalNAc-6S-atom15" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond17" atomRefs="Chondroitin-GalNAc-6S-atom14 Chondroitin-GalNAc-6S-atom16" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond18" atomRefs="Chondroitin-GalNAc-6S-atom16 Chondroitin-GalNAc-6S-atom17" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond19" atomRefs="Chondroitin-GalNAc-6S-atom18 Chondroitin-GalNAc-6S-atom19" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond20" atomRefs="Chondroitin-GalNAc-6S-atom2 Chondroitin-GalNAc-6S-atom20" order="1"/> <bond id="Chondroitin-GalNAc-6S-bond21" atomRefs="Chondroitin-GalNAc-6S-atom4 Chondroitin-GalNAc-6S-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(NC1(C(O[R1])OC(COS([O-])(=O)=O)C(C1O[R2])O))=O</string> </molecule> </cml>
<atom id="Phosphatase-2A-leucine-atom1" elementType="O" x2="4175.0" y2="0.0"/> <atom id="Phosphatase-2A-leucine-atom2" elementType="Phosphatase-2A" x2="5204.0" y2="-1286.0"/> <atom id="Phosphatase-2A-leucine-atom3" elementType="C" x2="2162.0" y2="-1408.0"/> <atom id="Phosphatase-2A-leucine-atom4" elementType="C" x2="2877.0" y2="-996.0"/> <atom id="Phosphatase-2A-leucine-atom5" elementType="C" x2="4175.0" y2="-825.0"/> <atom id="Phosphatase-2A-leucine-atom6" elementType="C" x2="3591.0" y2="-1408.0"/> <atom id="Phosphatase-2A-leucine-atom7" elementType="N" x2="3591.0" y2="-2233.0"/> <atom id="Phosphatase-2A-leucine-atom8" elementType="Phosphatase-2A" x2="4655.0" y2="-2835.0"/> <atom id="Phosphatase-2A-leucine-atom9" elementType="C" x2="2162.0" y2="-2233.0"/> <atom id="Phosphatase-2A-leucine-atom10" elementType="C" x2="1448.0" y2="-996.0"/> <bond id="Phosphatase-2A-leucine-bond1" atomRefs="Phosphatase-2A-leucine-atom7 Phosphatase-2A-leucine-atom8" order="1"/> <bond id="Phosphatase-2A-leucine-bond2" atomRefs="Phosphatase-2A-leucine-atom6 Phosphatase-2A-leucine-atom7" order="1"/> <bond id="Phosphatase-2A-leucine-bond3" atomRefs="Phosphatase-2A-leucine-atom1 Phosphatase-2A-leucine-atom5" order="2"/> <bond id="Phosphatase-2A-leucine-bond4" atomRefs="Phosphatase-2A-leucine-atom2 Phosphatase-2A-leucine-atom5" order="1"/> <bond id="Phosphatase-2A-leucine-bond5" atomRefs="Phosphatase-2A-leucine-atom3 Phosphatase-2A-leucine-atom4" order="1"/> <bond id="Phosphatase-2A-leucine-bond6" atomRefs="Phosphatase-2A-leucine-atom4 Phosphatase-2A-leucine-atom6" order="1"/> <bond id="Phosphatase-2A-leucine-bond7" atomRefs="Phosphatase-2A-leucine-atom5 Phosphatase-2A-leucine-atom6" order="1"/> <bond id="Phosphatase-2A-leucine-bond8" atomRefs="Phosphatase-2A-leucine-atom3 Phosphatase-2A-leucine-atom9" order="1"/> <bond id="Phosphatase-2A-leucine-bond9" atomRefs="Phosphatase-2A-leucine-atom3 Phosphatase-2A-leucine-atom10" order="1"/> <formula concise=""/> CC(C)CC(C([a phosphatase-2A])=O)N[a phosphatase-2A]
<atom id="N-NITROARGININE-atom1" elementType="O" x2="23645.0" y2="26029.0"/> <atom id="N-NITROARGININE-atom2" elementType="O" x2="16500.0" y2="13654.0"/> <atom id="N-NITROARGININE-atom3" elementType="O" x2="66515.0" y2="-23472.0" formalCharge="-1"/> <atom id="N-NITROARGININE-atom4" elementType="O" x2="59370.0" y2="-11096.0"/> <atom id="N-NITROARGININE-atom5" elementType="N" x2="37935.0" y2="17779.0"/> <atom id="N-NITROARGININE-atom6" elementType="N" x2="45080.0" y2="-11096.0"/> <atom id="N-NITROARGININE-atom7" elementType="N" x2="52224.0" y2="-23472.0"/> <atom id="N-NITROARGININE-atom8" elementType="N" x2="37935.0" y2="-23472.0"/> <atom id="N-NITROARGININE-atom9" elementType="N" x2="59370.0" y2="-19347.0" formalCharge="1"/> <atom id="N-NITROARGININE-atom10" elementType="C" x2="30791.0" y2="5404.0"/> <atom id="N-NITROARGININE-atom11" elementType="C" x2="37935.0" y2="1279.0"/> <atom id="N-NITROARGININE-atom12" elementType="C" x2="30791.0" y2="13654.0"/> <atom id="N-NITROARGININE-atom13" elementType="C" x2="37935.0" y2="-6971.0"/> <atom id="N-NITROARGININE-atom14" elementType="C" x2="23645.0" y2="17779.0"/> <atom id="N-NITROARGININE-atom15" elementType="C" x2="45080.0" y2="-19347.0"/> <bond id="N-NITROARGININE-bond1" atomRefs="N-NITROARGININE-atom1 N-NITROARGININE-atom14" order="1"/> <bond id="N-NITROARGININE-bond2" atomRefs="N-NITROARGININE-atom2 N-NITROARGININE-atom14" order="2"/> <bond id="N-NITROARGININE-bond3" atomRefs="N-NITROARGININE-atom3 N-NITROARGININE-atom9" order="1"/> <bond id="N-NITROARGININE-bond4" atomRefs="N-NITROARGININE-atom4 N-NITROARGININE-atom9" order="2"/> <bond id="N-NITROARGININE-bond5" atomRefs="N-NITROARGININE-atom12 N-NITROARGININE-atom5" order="1"/> <bond id="N-NITROARGININE-bond6" atomRefs="N-NITROARGININE-atom6 N-NITROARGININE-atom13" order="1"/> <bond id="N-NITROARGININE-bond7" atomRefs="N-NITROARGININE-atom6 N-NITROARGININE-atom15" order="2"/> <bond id="N-NITROARGININE-bond8" atomRefs="N-NITROARGININE-atom7 N-NITROARGININE-atom9" order="1"/> <bond id="N-NITROARGININE-bond9" atomRefs="N-NITROARGININE-atom7 N-NITROARGININE-atom15" order="1"/> <bond id="N-NITROARGININE-bond10" atomRefs="N-NITROARGININE-atom8 N-NITROARGININE-atom15" order="1"/> <bond id="N-NITROARGININE-bond11" atomRefs="N-NITROARGININE-atom10 N-NITROARGININE-atom11" order="1"/> <bond id="N-NITROARGININE-bond12" atomRefs="N-NITROARGININE-atom10 N-NITROARGININE-atom12" order="1"/> <bond id="N-NITROARGININE-bond13" atomRefs="N-NITROARGININE-atom11 N-NITROARGININE-atom13" order="1"/> <bond id="N-NITROARGININE-bond14" atomRefs="N-NITROARGININE-atom12 N-NITROARGININE-atom14" order="1"/> <formula concise="H 13 C 6 N 5 O 4"/> 219.2 C(C(C(=O)O)N)CCN=C(N)N[N+](=O)[O-]
<atom id="ADENYLOSUCC-atom1" elementType="O" x2="290720.0" y2="-725890.0"/> <atom id="ADENYLOSUCC-atom2" elementType="O" x2="515950.0" y2="-522100.0"/> <atom id="ADENYLOSUCC-atom3" elementType="O" x2="81820.0" y2="-197680.0"/> <atom id="ADENYLOSUCC-atom4" elementType="O" x2="411870.0" y2="-807040.0" formalCharge="-1"/> <atom id="ADENYLOSUCC-atom5" elementType="O" x2="505540.0" y2="-667550.0" formalCharge="-1"/> <atom id="ADENYLOSUCC-atom6" elementType="O" x2="278660.0" y2="-490.0"/> <atom id="ADENYLOSUCC-atom7" elementType="O" x2="457480.0" y2="0.0"/> <atom id="ADENYLOSUCC-atom8" elementType="O" x2="81580.0" y2="-34220.0" formalCharge="-1"/> <atom id="ADENYLOSUCC-atom9" elementType="O" x2="0.0" y2="-115950.0" formalCharge="-1"/> <atom id="ADENYLOSUCC-atom10" elementType="C" x2="277450.0" y2="-304380.0"/> <atom id="ADENYLOSUCC-atom11" elementType="C" x2="546490.0" y2="-345280.0"/> <atom id="ADENYLOSUCC-atom12" elementType="C" x2="224500.0" y2="-170210.0"/> <atom id="ADENYLOSUCC-atom13" elementType="C" x2="421570.0" y2="-661540.0"/> <atom id="ADENYLOSUCC-atom14" elementType="N" x2="277450.0" y2="-387030.0"/> <atom id="ADENYLOSUCC-atom15" elementType="N" x2="348230.0" y2="-262600.0"/> <atom id="ADENYLOSUCC-atom16" elementType="N" x2="498580.0" y2="-412440.0"/> <atom id="ADENYLOSUCC-atom17" elementType="N" x2="348010.0" y2="-510080.0"/> <atom id="ADENYLOSUCC-atom18" elementType="O" x2="163550.0" y2="-115770.0"/> <atom id="ADENYLOSUCC-atom19" elementType="O" x2="367800.0" y2="-192230.0"/> <atom id="ADENYLOSUCC-atom20" elementType="C" x2="374720.0" y2="-731490.0"/> <atom id="ADENYLOSUCC-atom21" elementType="C" x2="468760.0" y2="-591820.0"/> <atom id="ADENYLOSUCC-atom22" elementType="C" x2="348230.0" y2="-427900.0"/> <atom id="ADENYLOSUCC-atom23" elementType="C" x2="419920.0" y2="-387030.0"/> <atom id="ADENYLOSUCC-atom24" elementType="C" x2="419920.0" y2="-304380.0"/> <atom id="ADENYLOSUCC-atom25" elementType="C" x2="326930.0" y2="-66440.0"/> <atom id="ADENYLOSUCC-atom26" elementType="C" x2="409110.0" y2="-66440.0"/> <atom id="ADENYLOSUCC-atom27" elementType="C" x2="302130.0" y2="-144640.0"/> <atom id="ADENYLOSUCC-atom28" elementType="C" x2="434390.0" y2="-144640.0"/> <atom id="ADENYLOSUCC-atom29" elementType="N" x2="498390.0" y2="-279690.0"/> <atom id="ADENYLOSUCC-atom30" elementType="C" x2="384780.0" y2="-585810.0"/> <atom id="ADENYLOSUCC-atom31" elementType="P" x2="81730.0" y2="-115950.0"/> <bond id="ADENYLOSUCC-bond1" atomRefs="ADENYLOSUCC-atom28 ADENYLOSUCC-atom29" order="1"/> <bond id="ADENYLOSUCC-bond2" atomRefs="ADENYLOSUCC-atom26 ADENYLOSUCC-atom28" order="1"/> <bond id="ADENYLOSUCC-bond3" atomRefs="ADENYLOSUCC-atom25 ADENYLOSUCC-atom27" order="1"/> <bond id="ADENYLOSUCC-bond4" atomRefs="ADENYLOSUCC-atom25 ADENYLOSUCC-atom26" order="1"/> <bond id="ADENYLOSUCC-bond5" atomRefs="ADENYLOSUCC-atom24 ADENYLOSUCC-atom29" order="1"/> <bond id="ADENYLOSUCC-bond6" atomRefs="ADENYLOSUCC-atom23 ADENYLOSUCC-atom24" order="2"/> <bond id="ADENYLOSUCC-bond7" atomRefs="ADENYLOSUCC-atom22 ADENYLOSUCC-atom23" order="1"/> <bond id="ADENYLOSUCC-bond8" atomRefs="ADENYLOSUCC-atom21 ADENYLOSUCC-atom30" order="1"/> <bond id="ADENYLOSUCC-bond9" atomRefs="ADENYLOSUCC-atom19 ADENYLOSUCC-atom28" order="1"/> <bond id="ADENYLOSUCC-bond10" atomRefs="ADENYLOSUCC-atom19 ADENYLOSUCC-atom27" order="1"/> <bond id="ADENYLOSUCC-bond11" atomRefs="ADENYLOSUCC-atom18 ADENYLOSUCC-atom31" order="1"/> <bond id="ADENYLOSUCC-bond12" atomRefs="ADENYLOSUCC-atom17 ADENYLOSUCC-atom30" order="1"/> <bond id="ADENYLOSUCC-bond13" atomRefs="ADENYLOSUCC-atom17 ADENYLOSUCC-atom22" order="1"/> <bond id="ADENYLOSUCC-bond14" atomRefs="ADENYLOSUCC-atom16 ADENYLOSUCC-atom23" order="1"/> <bond id="ADENYLOSUCC-bond15" atomRefs="ADENYLOSUCC-atom24 ADENYLOSUCC-atom15" order="1"/> <bond id="ADENYLOSUCC-bond16" atomRefs="ADENYLOSUCC-atom14 ADENYLOSUCC-atom22" order="2"/> <bond id="ADENYLOSUCC-bond17" atomRefs="ADENYLOSUCC-atom30 ADENYLOSUCC-atom13" order="1"/> <bond id="ADENYLOSUCC-bond18" atomRefs="ADENYLOSUCC-atom13 ADENYLOSUCC-atom20" order="1"/> <bond id="ADENYLOSUCC-bond19" atomRefs="ADENYLOSUCC-atom27 ADENYLOSUCC-atom12" order="1"/> <bond id="ADENYLOSUCC-bond20" atomRefs="ADENYLOSUCC-atom12 ADENYLOSUCC-atom18" order="1"/> <bond id="ADENYLOSUCC-bond21" atomRefs="ADENYLOSUCC-atom29 ADENYLOSUCC-atom11" order="1"/> <bond id="ADENYLOSUCC-bond22" atomRefs="ADENYLOSUCC-atom11 ADENYLOSUCC-atom16" order="2"/> <bond id="ADENYLOSUCC-bond23" atomRefs="ADENYLOSUCC-atom15 ADENYLOSUCC-atom10" order="2"/> <bond id="ADENYLOSUCC-bond24" atomRefs="ADENYLOSUCC-atom10 ADENYLOSUCC-atom14" order="1"/> <bond id="ADENYLOSUCC-bond25" atomRefs="ADENYLOSUCC-atom9 ADENYLOSUCC-atom31" order="1"/> <bond id="ADENYLOSUCC-bond26" atomRefs="ADENYLOSUCC-atom8 ADENYLOSUCC-atom31" order="1"/> <bond id="ADENYLOSUCC-bond27" atomRefs="ADENYLOSUCC-atom26 ADENYLOSUCC-atom7" order="1"/> <bond id="ADENYLOSUCC-bond28" atomRefs="ADENYLOSUCC-atom25 ADENYLOSUCC-atom6" order="1"/> <bond id="ADENYLOSUCC-bond29" atomRefs="ADENYLOSUCC-atom5 ADENYLOSUCC-atom21" order="1"/> <bond id="ADENYLOSUCC-bond30" atomRefs="ADENYLOSUCC-atom4 ADENYLOSUCC-atom20" order="1"/> <bond id="ADENYLOSUCC-bond31" atomRefs="ADENYLOSUCC-atom3 ADENYLOSUCC-atom31" order="2"/> <bond id="ADENYLOSUCC-bond32" atomRefs="ADENYLOSUCC-atom2 ADENYLOSUCC-atom21" order="2"/> <bond id="ADENYLOSUCC-bond33" atomRefs="ADENYLOSUCC-atom1 ADENYLOSUCC-atom20" order="2"/> <formula concise="H 14 P 1 N 5 C 14 O 11"/> 459.265 C1(N=C(NC(CC(=O)[O-])C(=O)[O-])C2(N=CN(C(N=1)=2)C3(OC(COP(=O)([O-])[O-])C(O)C(O)3)))
<cml> <molecule id="Aryl-sulfates" title="an aryl sulfate" formalCharge="-1" dictRef="dictAryl-sulfates"> <atomArray> <atom id="Aryl-sulfates-atom1" elementType="O" x2="-11280.0" y2="-157810.0"/> <atom id="Aryl-sulfates-atom2" elementType="C" x2="-22540.0" y2="47600.0"/> <atom id="Aryl-sulfates-atom3" elementType="C" x2="-165340.0" y2="47600.0"/> <atom id="Aryl-sulfates-atom4" elementType="O" x2="-93940.0" y2="-240500.0" formalCharge="-1"/> <atom id="Aryl-sulfates-atom5" elementType="C" x2="-22540.0" y2="130280.0"/> <atom id="Aryl-sulfates-atom6" elementType="O" x2="-93940.0" y2="-75160.0"/> <atom id="Aryl-sulfates-atom7" elementType="C" x2="-165340.0" y2="130280.0"/> <atom id="Aryl-sulfates-atom8" elementType="C" x2="-93940.0" y2="171590.0"/> <atom id="Aryl-sulfates-atom9" elementType="R1" x2="-240500.0" y2="-1250.0"/> <atom id="Aryl-sulfates-atom10" elementType="O" x2="-176620.0" y2="-157810.0"/> <atom id="Aryl-sulfates-atom11" elementType="S" x2="-93940.0" y2="-157810.0"/> <atom id="Aryl-sulfates-atom12" elementType="C" x2="-93940.0" y2="7500.0"/> <atom id="Aryl-sulfates-atom13" elementType="R2" x2="43070.0" y2="-2420.0"/> <atom id="Aryl-sulfates-atom14" elementType="R3" x2="40090.0" y2="183970.0"/> <atom id="Aryl-sulfates-atom15" elementType="R" x2="-93940.0" y2="254090.0"/> <atom id="Aryl-sulfates-atom16" elementType="R" x2="-241040.0" y2="163070.0"/> </atomArray> <bondArray> <bond id="Aryl-sulfates-bond1" atomRefs="Aryl-sulfates-atom12 Aryl-sulfates-atom3" order="2"/> <bond id="Aryl-sulfates-bond2" atomRefs="Aryl-sulfates-atom10 Aryl-sulfates-atom11" order="2"/> <bond id="Aryl-sulfates-bond3" atomRefs="Aryl-sulfates-atom8 Aryl-sulfates-atom15" order="1"/> <bond id="Aryl-sulfates-bond4" atomRefs="Aryl-sulfates-atom8 Aryl-sulfates-atom5" order="1"/> <bond id="Aryl-sulfates-bond5" atomRefs="Aryl-sulfates-atom7 Aryl-sulfates-atom16" order="1"/> <bond id="Aryl-sulfates-bond6" atomRefs="Aryl-sulfates-atom7 Aryl-sulfates-atom8" order="2"/> <bond id="Aryl-sulfates-bond7" atomRefs="Aryl-sulfates-atom6 Aryl-sulfates-atom12" order="1"/> <bond id="Aryl-sulfates-bond8" atomRefs="Aryl-sulfates-atom6 Aryl-sulfates-atom11" order="1"/> <bond id="Aryl-sulfates-bond9" atomRefs="Aryl-sulfates-atom5 Aryl-sulfates-atom14" order="1"/> <bond id="Aryl-sulfates-bond10" atomRefs="Aryl-sulfates-atom5 Aryl-sulfates-atom2" order="2"/> <bond id="Aryl-sulfates-bond11" atomRefs="Aryl-sulfates-atom4 Aryl-sulfates-atom11" order="1"/> <bond id="Aryl-sulfates-bond12" atomRefs="Aryl-sulfates-atom3 Aryl-sulfates-atom9" order="1"/> <bond id="Aryl-sulfates-bond13" atomRefs="Aryl-sulfates-atom3 Aryl-sulfates-atom7" order="1"/> <bond id="Aryl-sulfates-bond14" atomRefs="Aryl-sulfates-atom2 Aryl-sulfates-atom13" order="1"/> <bond id="Aryl-sulfates-bond15" atomRefs="Aryl-sulfates-atom2 Aryl-sulfates-atom12" order="1"/> <bond id="Aryl-sulfates-bond16" atomRefs="Aryl-sulfates-atom1 Aryl-sulfates-atom11" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(OS(=O)([O-])=O)=C(C(=C(C=1[R3])[R])[R])[R1])([R2])</string> </molecule> </cml>
<atom id="CADAVERINE-atom1" elementType="N" x2="-214230.0" y2="-213520.0" formalCharge="1"/> <atom id="CADAVERINE-atom2" elementType="C" x2="69530.0" y2="-213520.0"/> <atom id="CADAVERINE-atom3" elementType="C" x2="-143640.0" y2="-171170.0"/> <atom id="CADAVERINE-atom4" elementType="N" x2="213520.0" y2="-214230.0" formalCharge="1"/> <atom id="CADAVERINE-atom5" elementType="C" x2="-1060.0" y2="-171170.0"/> <atom id="CADAVERINE-atom6" elementType="C" x2="142940.0" y2="-171170.0"/> <atom id="CADAVERINE-atom7" elementType="C" x2="-71640.0" y2="-213520.0"/> <bond id="CADAVERINE-bond1" atomRefs="CADAVERINE-atom7 CADAVERINE-atom3" order="1"/> <bond id="CADAVERINE-bond2" atomRefs="CADAVERINE-atom6 CADAVERINE-atom2" order="1"/> <bond id="CADAVERINE-bond3" atomRefs="CADAVERINE-atom5 CADAVERINE-atom7" order="1"/> <bond id="CADAVERINE-bond4" atomRefs="CADAVERINE-atom4 CADAVERINE-atom6" order="1"/> <bond id="CADAVERINE-bond5" atomRefs="CADAVERINE-atom3 CADAVERINE-atom1" order="1"/> <bond id="CADAVERINE-bond6" atomRefs="CADAVERINE-atom2 CADAVERINE-atom5" order="1"/> <formula concise="H 16 C 5 N 2"/> 104.195 C([N+])CCCC[N+]
<atom id="OBTUSIFOLIOL-atom1" elementType="C" x2="30624.0" y2="8937.0"/> <atom id="OBTUSIFOLIOL-atom2" elementType="C" x2="23479.0" y2="13062.0"/> <atom id="OBTUSIFOLIOL-atom3" elementType="C" x2="44913.0" y2="25437.0"/> <atom id="OBTUSIFOLIOL-atom4" elementType="C" x2="52058.0" y2="21312.0"/> <atom id="OBTUSIFOLIOL-atom5" elementType="C" x2="52058.0" y2="13062.0"/> <atom id="OBTUSIFOLIOL-atom6" elementType="C" x2="44913.0" y2="8937.0"/> <atom id="OBTUSIFOLIOL-atom7" elementType="C" x2="52058.0" y2="-3438.0"/> <atom id="OBTUSIFOLIOL-atom8" elementType="C" x2="44913.0" y2="687.0"/> <atom id="OBTUSIFOLIOL-atom9" elementType="C" x2="67048.0" y2="-1863.0"/> <atom id="OBTUSIFOLIOL-atom10" elementType="C" x2="83430.0" y2="-3834.0"/> <atom id="OBTUSIFOLIOL-atom11" elementType="C" x2="104759.0" y2="796.0"/> <atom id="OBTUSIFOLIOL-atom12" elementType="C" x2="93328.0" y2="9368.0"/> <atom id="OBTUSIFOLIOL-atom13" elementType="C" x2="96570.0" y2="1782.0"/> <atom id="OBTUSIFOLIOL-atom14" elementType="C" x2="37769.0" y2="13062.0"/> <atom id="OBTUSIFOLIOL-atom15" elementType="C" x2="37769.0" y2="4812.0"/> <atom id="OBTUSIFOLIOL-atom16" elementType="C" x2="59203.0" y2="-7563.0"/> <atom id="OBTUSIFOLIOL-atom17" elementType="C" x2="70290.0" y2="-9449.0"/> <atom id="OBTUSIFOLIOL-atom18" elementType="C" x2="65341.0" y2="-16050.0"/> <atom id="OBTUSIFOLIOL-atom19" elementType="C" x2="23479.0" y2="21312.0"/> <atom id="OBTUSIFOLIOL-atom20" elementType="O" x2="16336.0" y2="25437.0"/> <atom id="OBTUSIFOLIOL-atom21" elementType="C" x2="78481.0" y2="-10434.0"/> <atom id="OBTUSIFOLIOL-atom22" elementType="C" x2="37769.0" y2="21312.0"/> <atom id="OBTUSIFOLIOL-atom23" elementType="C" x2="59203.0" y2="17187.0"/> <atom id="OBTUSIFOLIOL-atom24" elementType="C" x2="30624.0" y2="25437.0"/> <atom id="OBTUSIFOLIOL-atom25" elementType="C" x2="30374.0" y2="33832.0"/> <atom id="OBTUSIFOLIOL-atom26" elementType="C" x2="91621.0" y2="-4819.0"/> <atom id="OBTUSIFOLIOL-atom27" elementType="C" x2="94863.0" y2="-12406.0"/> <atom id="OBTUSIFOLIOL-atom28" elementType="C" x2="59203.0" y2="687.0"/> <atom id="OBTUSIFOLIOL-atom29" elementType="C" x2="59203.0" y2="8937.0"/> <atom id="OBTUSIFOLIOL-atom30" elementType="C" x2="67048.0" y2="11486.0"/> <atom id="OBTUSIFOLIOL-atom31" elementType="C" x2="71897.0" y2="4812.0"/> <bond id="OBTUSIFOLIOL-bond1" atomRefs="OBTUSIFOLIOL-atom28 OBTUSIFOLIOL-atom29" order="1"/> <bond id="OBTUSIFOLIOL-bond2" atomRefs="OBTUSIFOLIOL-atom30 OBTUSIFOLIOL-atom31" order="1"/> <bond id="OBTUSIFOLIOL-bond3" atomRefs="OBTUSIFOLIOL-atom29 OBTUSIFOLIOL-atom30" order="1"/> <bond id="OBTUSIFOLIOL-bond4" atomRefs="OBTUSIFOLIOL-atom9 OBTUSIFOLIOL-atom31" order="1"/> <bond id="OBTUSIFOLIOL-bond5" atomRefs="OBTUSIFOLIOL-atom9 OBTUSIFOLIOL-atom28" order="1"/> <bond id="OBTUSIFOLIOL-bond6" atomRefs="OBTUSIFOLIOL-atom26 OBTUSIFOLIOL-atom27" order="2"/> <bond id="OBTUSIFOLIOL-bond7" atomRefs="OBTUSIFOLIOL-atom24 OBTUSIFOLIOL-atom25" order="1"/> <bond id="OBTUSIFOLIOL-bond8" atomRefs="OBTUSIFOLIOL-atom29 OBTUSIFOLIOL-atom23" order="1"/> <bond id="OBTUSIFOLIOL-bond9" atomRefs="OBTUSIFOLIOL-atom19 OBTUSIFOLIOL-atom20" order="1"/> <bond id="OBTUSIFOLIOL-bond10" atomRefs="OBTUSIFOLIOL-atom17 OBTUSIFOLIOL-atom18" order="1"/> <bond id="OBTUSIFOLIOL-bond11" atomRefs="OBTUSIFOLIOL-atom28 OBTUSIFOLIOL-atom16" order="1"/> <bond id="OBTUSIFOLIOL-bond12" atomRefs="OBTUSIFOLIOL-atom14 OBTUSIFOLIOL-atom15" order="1"/> <bond id="OBTUSIFOLIOL-bond13" atomRefs="OBTUSIFOLIOL-atom13 OBTUSIFOLIOL-atom12" order="1"/> <bond id="OBTUSIFOLIOL-bond14" atomRefs="OBTUSIFOLIOL-atom11 OBTUSIFOLIOL-atom13" order="1"/> <bond id="OBTUSIFOLIOL-bond15" atomRefs="OBTUSIFOLIOL-atom26 OBTUSIFOLIOL-atom13" order="1"/> <bond id="OBTUSIFOLIOL-bond16" atomRefs="OBTUSIFOLIOL-atom26 OBTUSIFOLIOL-atom10" order="1"/> <bond id="OBTUSIFOLIOL-bond17" atomRefs="OBTUSIFOLIOL-atom21 OBTUSIFOLIOL-atom10" order="1"/> <bond id="OBTUSIFOLIOL-bond18" atomRefs="OBTUSIFOLIOL-atom21 OBTUSIFOLIOL-atom17" order="1"/> <bond id="OBTUSIFOLIOL-bond19" atomRefs="OBTUSIFOLIOL-atom17 OBTUSIFOLIOL-atom9" order="1"/> <bond id="OBTUSIFOLIOL-bond20" atomRefs="OBTUSIFOLIOL-atom7 OBTUSIFOLIOL-atom28" order="1"/> <bond id="OBTUSIFOLIOL-bond21" atomRefs="OBTUSIFOLIOL-atom7 OBTUSIFOLIOL-atom8" order="1"/> <bond id="OBTUSIFOLIOL-bond22" atomRefs="OBTUSIFOLIOL-atom8 OBTUSIFOLIOL-atom6" order="1"/> <bond id="OBTUSIFOLIOL-bond23" atomRefs="OBTUSIFOLIOL-atom6 OBTUSIFOLIOL-atom5" order="2"/> <bond id="OBTUSIFOLIOL-bond24" atomRefs="OBTUSIFOLIOL-atom5 OBTUSIFOLIOL-atom29" order="1"/> <bond id="OBTUSIFOLIOL-bond25" atomRefs="OBTUSIFOLIOL-atom4 OBTUSIFOLIOL-atom5" order="1"/> <bond id="OBTUSIFOLIOL-bond26" atomRefs="OBTUSIFOLIOL-atom3 OBTUSIFOLIOL-atom4" order="1"/> <bond id="OBTUSIFOLIOL-bond27" atomRefs="OBTUSIFOLIOL-atom22 OBTUSIFOLIOL-atom3" order="1"/> <bond id="OBTUSIFOLIOL-bond28" atomRefs="OBTUSIFOLIOL-atom14 OBTUSIFOLIOL-atom22" order="1"/> <bond id="OBTUSIFOLIOL-bond29" atomRefs="OBTUSIFOLIOL-atom6 OBTUSIFOLIOL-atom14" order="1"/> <bond id="OBTUSIFOLIOL-bond30" atomRefs="OBTUSIFOLIOL-atom24 OBTUSIFOLIOL-atom22" order="1"/> <bond id="OBTUSIFOLIOL-bond31" atomRefs="OBTUSIFOLIOL-atom19 OBTUSIFOLIOL-atom24" order="1"/> <bond id="OBTUSIFOLIOL-bond32" atomRefs="OBTUSIFOLIOL-atom2 OBTUSIFOLIOL-atom19" order="1"/> <bond id="OBTUSIFOLIOL-bond33" atomRefs="OBTUSIFOLIOL-atom1 OBTUSIFOLIOL-atom14" order="1"/> <bond id="OBTUSIFOLIOL-bond34" atomRefs="OBTUSIFOLIOL-atom1 OBTUSIFOLIOL-atom2" order="1"/> <formula concise="H 50 O 1 C 30"/> 426.724 CC(C(CCC(C2(C3(CCC4(C1(CCC(C(C1CCC(C(C)(CC2)3)=4)C)O)C))(C)))C)=C)C
<cml> <molecule id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE" title="a protein c-terminal s-farnesyl-l-cysteine methyl ester" formalCharge="0" dictRef="dictPROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE"> <atomArray> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom1" elementType="C" x2="-1050.0" y2="-26230.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom2" elementType="C" x2="-72140.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom3" elementType="C" x2="72140.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom4" elementType="N" x2="-1050.0" y2="56970.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom5" elementType="O" x2="-72140.0" y2="-148750.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom6" elementType="Protein" x2="-90910.0" y2="115910.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom7" elementType="O" x2="-143580.0" y2="-24990.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom8" elementType="S" x2="143590.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom9" elementType="C" x2="215030.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom10" elementType="C" x2="286470.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom11" elementType="C" x2="357920.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom12" elementType="C" x2="429370.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom13" elementType="C" x2="500810.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom14" elementType="C" x2="572250.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom15" elementType="C" x2="643700.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom16" elementType="C" x2="715150.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom17" elementType="C" x2="786590.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom18" elementType="C" x2="858040.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom19" elementType="C" x2="929480.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom20" elementType="C" x2="1000920.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom21" elementType="C" x2="929480.0" y2="-148750.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom22" elementType="C" x2="643700.0" y2="-148750.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom23" elementType="C" x2="357920.0" y2="-148750.0"/> <atom id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom24" elementType="C" x2="-215030.0" y2="-66240.0"/> </atomArray> <bondArray> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond1" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom1 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom4" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond2" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom2 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom1" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond3" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom3 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom1" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond4" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom2 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom5" order="2"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond5" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom4 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom6" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond6" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom2 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom7" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond7" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom3 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom8" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond8" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom8 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom9" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond9" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom9 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom10" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond10" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom10 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom11" order="2"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond11" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom11 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom12" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond12" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom12 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom13" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond13" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom13 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom14" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond14" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom14 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom15" order="2"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond15" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom15 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom16" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond16" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom16 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom17" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond17" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom17 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom18" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond18" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom18 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom19" order="2"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond19" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom19 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom20" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond20" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom19 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom21" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond21" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom15 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom22" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond22" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom11 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom23" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-bond23" atomRefs="PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom7 PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE-atom24" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OC)(=O)C(CSCC=C(C)CCC=C(C)CCC=C(C)C)N[Protein]</string> </molecule> </cml>
<cml> <molecule id="DEOXYNUCLEOTIDESM" title="(deoxynucleotides)(m)" formalCharge="0" dictRef="dictDEOXYNUCLEOTIDESM"> <atomArray> <atom id="DEOXYNUCLEOTIDESM-atom1" elementType="O" x2="-241610.0" y2="-264640.0"/> <atom id="DEOXYNUCLEOTIDESM-atom2" elementType="C" x2="-308350.0" y2="-216150.0"/> <atom id="DEOXYNUCLEOTIDESM-atom3" elementType="C" x2="-282860.0" y2="-137690.0"/> <atom id="DEOXYNUCLEOTIDESM-atom4" elementType="C" x2="-200360.0" y2="-137690.0"/> <atom id="DEOXYNUCLEOTIDESM-atom5" elementType="C" x2="-174860.0" y2="-216150.0"/> <atom id="DEOXYNUCLEOTIDESM-atom6" elementType="C" x2="-379800.0" y2="-257400.0"/> <atom id="DEOXYNUCLEOTIDESM-atom7" elementType="O" x2="-451240.0" y2="-216150.0"/> <atom id="DEOXYNUCLEOTIDESM-atom8" elementType="O" x2="-341190.0" y2="-79350.0"/> <atom id="DEOXYNUCLEOTIDESM-atom9" elementType="P" x2="-341190.0" y2="3150.0"/> <atom id="DEOXYNUCLEOTIDESM-atom10" elementType="O" x2="-341190.0" y2="85650.0"/> <atom id="DEOXYNUCLEOTIDESM-atom11" elementType="C" x2="-282860.0" y2="143980.0"/> <atom id="DEOXYNUCLEOTIDESM-atom12" elementType="C" x2="-200360.0" y2="143980.0"/> <atom id="DEOXYNUCLEOTIDESM-atom13" elementType="O" x2="-133610.0" y2="95490.0"/> <atom id="DEOXYNUCLEOTIDESM-atom14" elementType="C" x2="-174860.0" y2="222440.0"/> <atom id="DEOXYNUCLEOTIDESM-atom15" elementType="C" x2="-92360.0" y2="222440.0"/> <atom id="DEOXYNUCLEOTIDESM-atom16" elementType="C" x2="-66870.0" y2="143980.0"/> <atom id="DEOXYNUCLEOTIDESM-atom17" elementType="R" x2="-95180.0" y2="-237500.0"/> <atom id="DEOXYNUCLEOTIDESM-atom18" elementType="R1" x2="12820.0" y2="122630.0"/> <atom id="DEOXYNUCLEOTIDESM-atom19" elementType="O" x2="-233200.0" y2="280780.0"/> <atom id="DEOXYNUCLEOTIDESM-atom20" elementType="P" x2="-233200.0" y2="363280.0"/> <atom id="DEOXYNUCLEOTIDESM-atom21" elementType="O" x2="-150700.0" y2="363280.0"/> <atom id="DEOXYNUCLEOTIDESM-atom22" elementType="O" x2="-315700.0" y2="363280.0"/> <atom id="DEOXYNUCLEOTIDESM-atom23" elementType="O" x2="-233200.0" y2="445780.0"/> <atom id="DEOXYNUCLEOTIDESM-atom24" elementType="C" x2="-161750.0" y2="487030.0"/> <atom id="DEOXYNUCLEOTIDESM-atom25" elementType="C" x2="-90310.0" y2="528280.0"/> <atom id="DEOXYNUCLEOTIDESM-atom26" elementType="O" x2="-23560.0" y2="479780.0"/> <atom id="DEOXYNUCLEOTIDESM-atom27" elementType="C" x2="-64810.0" y2="606730.0"/> <atom id="DEOXYNUCLEOTIDESM-atom28" elementType="C" x2="17690.0" y2="606730.0"/> <atom id="DEOXYNUCLEOTIDESM-atom29" elementType="C" x2="43180.0" y2="528280.0"/> <atom id="DEOXYNUCLEOTIDESM-atom30" elementType="O" x2="-136260.0" y2="647980.0"/> <atom id="DEOXYNUCLEOTIDESM-atom31" elementType="R2" x2="114630.0" y2="487030.0"/> <atom id="DEOXYNUCLEOTIDESM-atom32" elementType="O" x2="-258690.0" y2="3150.0"/> <atom id="DEOXYNUCLEOTIDESM-atom33" elementType="O" x2="-423690.0" y2="3150.0"/> </atomArray> <bondArray> <bond id="DEOXYNUCLEOTIDESM-bond1" atomRefs="DEOXYNUCLEOTIDESM-atom1 DEOXYNUCLEOTIDESM-atom2" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond2" atomRefs="DEOXYNUCLEOTIDESM-atom2 DEOXYNUCLEOTIDESM-atom3" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond3" atomRefs="DEOXYNUCLEOTIDESM-atom3 DEOXYNUCLEOTIDESM-atom4" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond4" atomRefs="DEOXYNUCLEOTIDESM-atom4 DEOXYNUCLEOTIDESM-atom5" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond5" atomRefs="DEOXYNUCLEOTIDESM-atom1 DEOXYNUCLEOTIDESM-atom5" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond6" atomRefs="DEOXYNUCLEOTIDESM-atom2 DEOXYNUCLEOTIDESM-atom6" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond7" atomRefs="DEOXYNUCLEOTIDESM-atom6 DEOXYNUCLEOTIDESM-atom7" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond8" atomRefs="DEOXYNUCLEOTIDESM-atom3 DEOXYNUCLEOTIDESM-atom8" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond9" atomRefs="DEOXYNUCLEOTIDESM-atom8 DEOXYNUCLEOTIDESM-atom9" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond10" atomRefs="DEOXYNUCLEOTIDESM-atom9 DEOXYNUCLEOTIDESM-atom10" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond11" atomRefs="DEOXYNUCLEOTIDESM-atom10 DEOXYNUCLEOTIDESM-atom11" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond12" atomRefs="DEOXYNUCLEOTIDESM-atom11 DEOXYNUCLEOTIDESM-atom12" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond13" atomRefs="DEOXYNUCLEOTIDESM-atom13 DEOXYNUCLEOTIDESM-atom12" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond14" atomRefs="DEOXYNUCLEOTIDESM-atom12 DEOXYNUCLEOTIDESM-atom14" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond15" atomRefs="DEOXYNUCLEOTIDESM-atom14 DEOXYNUCLEOTIDESM-atom15" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond16" atomRefs="DEOXYNUCLEOTIDESM-atom15 DEOXYNUCLEOTIDESM-atom16" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond17" atomRefs="DEOXYNUCLEOTIDESM-atom13 DEOXYNUCLEOTIDESM-atom16" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond18" atomRefs="DEOXYNUCLEOTIDESM-atom5 DEOXYNUCLEOTIDESM-atom17" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond19" atomRefs="DEOXYNUCLEOTIDESM-atom16 DEOXYNUCLEOTIDESM-atom18" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond20" atomRefs="DEOXYNUCLEOTIDESM-atom14 DEOXYNUCLEOTIDESM-atom19" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond21" atomRefs="DEOXYNUCLEOTIDESM-atom19 DEOXYNUCLEOTIDESM-atom20" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond22" atomRefs="DEOXYNUCLEOTIDESM-atom20 DEOXYNUCLEOTIDESM-atom21" order="2"/> <bond id="DEOXYNUCLEOTIDESM-bond23" atomRefs="DEOXYNUCLEOTIDESM-atom20 DEOXYNUCLEOTIDESM-atom22" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond24" atomRefs="DEOXYNUCLEOTIDESM-atom20 DEOXYNUCLEOTIDESM-atom23" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond25" atomRefs="DEOXYNUCLEOTIDESM-atom23 DEOXYNUCLEOTIDESM-atom24" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond26" atomRefs="DEOXYNUCLEOTIDESM-atom24 DEOXYNUCLEOTIDESM-atom25" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond27" atomRefs="DEOXYNUCLEOTIDESM-atom26 DEOXYNUCLEOTIDESM-atom25" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond28" atomRefs="DEOXYNUCLEOTIDESM-atom25 DEOXYNUCLEOTIDESM-atom27" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond29" atomRefs="DEOXYNUCLEOTIDESM-atom27 DEOXYNUCLEOTIDESM-atom28" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond30" atomRefs="DEOXYNUCLEOTIDESM-atom28 DEOXYNUCLEOTIDESM-atom29" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond31" atomRefs="DEOXYNUCLEOTIDESM-atom26 DEOXYNUCLEOTIDESM-atom29" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond32" atomRefs="DEOXYNUCLEOTIDESM-atom27 DEOXYNUCLEOTIDESM-atom30" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond33" atomRefs="DEOXYNUCLEOTIDESM-atom29 DEOXYNUCLEOTIDESM-atom31" order="1"/> <bond id="DEOXYNUCLEOTIDESM-bond34" atomRefs="DEOXYNUCLEOTIDESM-atom9 DEOXYNUCLEOTIDESM-atom32" order="2"/> <bond id="DEOXYNUCLEOTIDESM-bond35" atomRefs="DEOXYNUCLEOTIDESM-atom9 DEOXYNUCLEOTIDESM-atom33" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C3(C(OP(O)(=O)OCC2(C(OP(OCC1(C(O)CC([R2])O1))(O)=O)CC([R1])O2))CC([R])O3)</string> </molecule> </cml>
<cml> <molecule id="Protein-S-methyl-L-cysteine" title="a protein-S-methyl-L-cysteine" formalCharge="0" dictRef="dictProtein-S-methyl-L-cysteine"> <atomArray> <atom id="Protein-S-methyl-L-cysteine-atom1" elementType="Protein" x2="-10214.0" y2="-4296.0"/> <atom id="Protein-S-methyl-L-cysteine-atom2" elementType="N" x2="-4381.0" y2="-10129.0"/> <atom id="Protein-S-methyl-L-cysteine-atom3" elementType="C" x2="2764.0" y2="-6004.0"/> <atom id="Protein-S-methyl-L-cysteine-atom4" elementType="O" x2="2764.0" y2="2246.0"/> <atom id="Protein-S-methyl-L-cysteine-atom5" elementType="C" x2="8598.0" y2="-11838.0"/> <atom id="Protein-S-methyl-L-cysteine-atom6" elementType="N" x2="8598.0" y2="-20088.0"/> <atom id="Protein-S-methyl-L-cysteine-atom7" elementType="C" x2="14431.0" y2="-6004.0"/> <atom id="Protein-S-methyl-L-cysteine-atom8" elementType="S" x2="20265.0" y2="-11838.0"/> <atom id="Protein-S-methyl-L-cysteine-atom9" elementType="C" x2="26099.0" y2="-6004.0"/> <atom id="Protein-S-methyl-L-cysteine-atom10" elementType="C" x2="15742.0" y2="-24213.0"/> <atom id="Protein-S-methyl-L-cysteine-atom11" elementType="Protein" x2="15742.0" y2="-32463.0"/> <atom id="Protein-S-methyl-L-cysteine-atom12" elementType="O" x2="22887.0" y2="-20088.0"/> </atomArray> <bondArray> <bond id="Protein-S-methyl-L-cysteine-bond1" atomRefs="Protein-S-methyl-L-cysteine-atom1 Protein-S-methyl-L-cysteine-atom2" order="1"/> <bond id="Protein-S-methyl-L-cysteine-bond2" atomRefs="Protein-S-methyl-L-cysteine-atom2 Protein-S-methyl-L-cysteine-atom3" order="1"/> <bond id="Protein-S-methyl-L-cysteine-bond3" atomRefs="Protein-S-methyl-L-cysteine-atom3 Protein-S-methyl-L-cysteine-atom4" order="2"/> <bond id="Protein-S-methyl-L-cysteine-bond4" atomRefs="Protein-S-methyl-L-cysteine-atom3 Protein-S-methyl-L-cysteine-atom5" order="1"/> <bond id="Protein-S-methyl-L-cysteine-bond5" atomRefs="Protein-S-methyl-L-cysteine-atom5 Protein-S-methyl-L-cysteine-atom6" order="1"/> <bond id="Protein-S-methyl-L-cysteine-bond6" atomRefs="Protein-S-methyl-L-cysteine-atom5 Protein-S-methyl-L-cysteine-atom7" order="1"/> <bond id="Protein-S-methyl-L-cysteine-bond7" atomRefs="Protein-S-methyl-L-cysteine-atom7 Protein-S-methyl-L-cysteine-atom8" order="1"/> <bond id="Protein-S-methyl-L-cysteine-bond8" atomRefs="Protein-S-methyl-L-cysteine-atom8 Protein-S-methyl-L-cysteine-atom9" order="1"/> <bond id="Protein-S-methyl-L-cysteine-bond9" atomRefs="Protein-S-methyl-L-cysteine-atom6 Protein-S-methyl-L-cysteine-atom10" order="1"/> <bond id="Protein-S-methyl-L-cysteine-bond10" atomRefs="Protein-S-methyl-L-cysteine-atom10 Protein-S-methyl-L-cysteine-atom11" order="1"/> <bond id="Protein-S-methyl-L-cysteine-bond11" atomRefs="Protein-S-methyl-L-cysteine-atom10 Protein-S-methyl-L-cysteine-atom12" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(SC)C(NC(=O)[Protein])C(=O)N[Protein]</string> </molecule> </cml>
<atom id="OROTIDINE-5-PHOSPHATE-atom1" elementType="O" x2="124860.0" y2="255310.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom2" elementType="O" x2="340030.0" y2="49050.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom3" elementType="O" x2="89190.0" y2="-341150.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom4" elementType="O" x2="-341150.0" y2="-149390.0" formalCharge="-1"/> <atom id="OROTIDINE-5-PHOSPHATE-atom5" elementType="C" x2="197330.0" y2="131550.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom6" elementType="C" x2="124860.0" y2="169460.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom7" elementType="O" x2="-256420.0" y2="-231890.0" formalCharge="-1"/> <atom id="OROTIDINE-5-PHOSPHATE-atom8" elementType="C" x2="267570.0" y2="7810.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom9" elementType="C" x2="89190.0" y2="-289860.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom10" elementType="N" x2="130440.0" y2="0.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom11" elementType="C" x2="54630.0" y2="49050.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom12" elementType="P" x2="-256420.0" y2="-149390.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom13" elementType="C" x2="-90310.0" y2="-149390.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom14" elementType="N" x2="54630.0" y2="127090.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom15" elementType="O" x2="-177260.0" y2="-149390.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom16" elementType="O" x2="-11150.0" y2="-2230.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom17" elementType="C" x2="197330.0" y2="49050.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom18" elementType="C" x2="130440.0" y2="-190640.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom19" elementType="C" x2="-90310.0" y2="-202910.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom20" elementType="C" x2="-49050.0" y2="-289860.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom21" elementType="O" x2="-256420.0" y2="-62430.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom22" elementType="O" x2="267570.0" y2="-75810.0" formalCharge="-1"/> <atom id="OROTIDINE-5-PHOSPHATE-atom23" elementType="O" x2="-49050.0" y2="-341150.0"/> <atom id="OROTIDINE-5-PHOSPHATE-atom24" elementType="O" x2="22300.0" y2="-140470.0"/> <bond id="OROTIDINE-5-PHOSPHATE-bond1" atomRefs="OROTIDINE-5-PHOSPHATE-atom24 OROTIDINE-5-PHOSPHATE-atom18" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond2" atomRefs="OROTIDINE-5-PHOSPHATE-atom23 OROTIDINE-5-PHOSPHATE-atom20" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond3" atomRefs="OROTIDINE-5-PHOSPHATE-atom22 OROTIDINE-5-PHOSPHATE-atom8" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond4" atomRefs="OROTIDINE-5-PHOSPHATE-atom21 OROTIDINE-5-PHOSPHATE-atom12" order="2"/> <bond id="OROTIDINE-5-PHOSPHATE-bond5" atomRefs="OROTIDINE-5-PHOSPHATE-atom20 OROTIDINE-5-PHOSPHATE-atom9" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond6" atomRefs="OROTIDINE-5-PHOSPHATE-atom19 OROTIDINE-5-PHOSPHATE-atom24" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond7" atomRefs="OROTIDINE-5-PHOSPHATE-atom19 OROTIDINE-5-PHOSPHATE-atom20" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond8" atomRefs="OROTIDINE-5-PHOSPHATE-atom18 OROTIDINE-5-PHOSPHATE-atom10" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond9" atomRefs="OROTIDINE-5-PHOSPHATE-atom18 OROTIDINE-5-PHOSPHATE-atom9" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond10" atomRefs="OROTIDINE-5-PHOSPHATE-atom17 OROTIDINE-5-PHOSPHATE-atom10" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond11" atomRefs="OROTIDINE-5-PHOSPHATE-atom16 OROTIDINE-5-PHOSPHATE-atom11" order="2"/> <bond id="OROTIDINE-5-PHOSPHATE-bond12" atomRefs="OROTIDINE-5-PHOSPHATE-atom15 OROTIDINE-5-PHOSPHATE-atom13" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond13" atomRefs="OROTIDINE-5-PHOSPHATE-atom14 OROTIDINE-5-PHOSPHATE-atom6" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond14" atomRefs="OROTIDINE-5-PHOSPHATE-atom13 OROTIDINE-5-PHOSPHATE-atom19" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond15" atomRefs="OROTIDINE-5-PHOSPHATE-atom12 OROTIDINE-5-PHOSPHATE-atom15" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond16" atomRefs="OROTIDINE-5-PHOSPHATE-atom11 OROTIDINE-5-PHOSPHATE-atom14" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond17" atomRefs="OROTIDINE-5-PHOSPHATE-atom10 OROTIDINE-5-PHOSPHATE-atom11" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond18" atomRefs="OROTIDINE-5-PHOSPHATE-atom8 OROTIDINE-5-PHOSPHATE-atom17" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond19" atomRefs="OROTIDINE-5-PHOSPHATE-atom7 OROTIDINE-5-PHOSPHATE-atom12" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond20" atomRefs="OROTIDINE-5-PHOSPHATE-atom6 OROTIDINE-5-PHOSPHATE-atom5" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond21" atomRefs="OROTIDINE-5-PHOSPHATE-atom5 OROTIDINE-5-PHOSPHATE-atom17" order="2"/> <bond id="OROTIDINE-5-PHOSPHATE-bond22" atomRefs="OROTIDINE-5-PHOSPHATE-atom4 OROTIDINE-5-PHOSPHATE-atom12" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond23" atomRefs="OROTIDINE-5-PHOSPHATE-atom3 OROTIDINE-5-PHOSPHATE-atom9" order="1"/> <bond id="OROTIDINE-5-PHOSPHATE-bond24" atomRefs="OROTIDINE-5-PHOSPHATE-atom2 OROTIDINE-5-PHOSPHATE-atom8" order="2"/> <bond id="OROTIDINE-5-PHOSPHATE-bond25" atomRefs="OROTIDINE-5-PHOSPHATE-atom1 OROTIDINE-5-PHOSPHATE-atom6" order="2"/> <formula concise="H 10 P 1 N 2 C 10 O 11"/> 365.17 C1(=C(C(=O)[O-])N(C(NC(=O)1)=O)C2(C(O)C(C(COP([O-])([O-])=O)O2)O)) Orotidylic acid
<cml> <molecule id="A-METHYLATED-AMINE" title="a methylated amine" formalCharge="0" dictRef="dictA-METHYLATED-AMINE"> <atomArray> <atom id="A-METHYLATED-AMINE-atom1" elementType="C" x2="2425.0" y2="0.0"/> <atom id="A-METHYLATED-AMINE-atom2" elementType="R" x2="0.0" y2="0.0"/> <atom id="A-METHYLATED-AMINE-atom3" elementType="N" x2="1212.0" y2="-700.0"/> </atomArray> <bondArray> <bond id="A-METHYLATED-AMINE-bond1" atomRefs="A-METHYLATED-AMINE-atom2 A-METHYLATED-AMINE-atom3" order="1"/> <bond id="A-METHYLATED-AMINE-bond2" atomRefs="A-METHYLATED-AMINE-atom1 A-METHYLATED-AMINE-atom3" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CN[R]</string> </molecule> </cml>
<cml> <molecule id="N-Acetyl-beta-D-Hexosaminides" title="an N-acetyl-beta-D-hexosaminide" formalCharge="0"> <atomArray> <atom id="N-Acetyl-beta-D-Hexosaminides-atom1" elementType="C" x2="4283.0" y2="0.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom2" elementType="O" x2="4993.0" y2="-1236.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom3" elementType="O" x2="0.0" y2="-2473.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom4" elementType="O" x2="710.0" y2="-1244.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom5" elementType="O" x2="2138.0" y2="-419.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom6" elementType="R" x2="4667.0" y2="-2889.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom7" elementType="C" x2="710.0" y2="-2893.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom8" elementType="N" x2="3567.0" y2="-1244.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom9" elementType="O" x2="3567.0" y2="-2893.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom10" elementType="O" x2="2138.0" y2="-2893.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom11" elementType="C" x2="4278.0" y2="-825.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom12" elementType="C" x2="1425.0" y2="-1656.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom13" elementType="C" x2="2138.0" y2="-1244.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom14" elementType="C" x2="1425.0" y2="-2481.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom15" elementType="C" x2="2853.0" y2="-2481.0"/> <atom id="N-Acetyl-beta-D-Hexosaminides-atom16" elementType="C" x2="2853.0" y2="-1656.0"/> </atomArray> <bondArray> <bond id="N-Acetyl-beta-D-Hexosaminides-bond1" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom15 N-Acetyl-beta-D-Hexosaminides-atom16" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond2" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom13 N-Acetyl-beta-D-Hexosaminides-atom16" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond3" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom12 N-Acetyl-beta-D-Hexosaminides-atom14" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond4" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom12 N-Acetyl-beta-D-Hexosaminides-atom13" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond5" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom10 N-Acetyl-beta-D-Hexosaminides-atom15" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond6" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom10 N-Acetyl-beta-D-Hexosaminides-atom14" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond7" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom15 N-Acetyl-beta-D-Hexosaminides-atom9" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond8" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom16 N-Acetyl-beta-D-Hexosaminides-atom8" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond9" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom8 N-Acetyl-beta-D-Hexosaminides-atom11" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond10" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom14 N-Acetyl-beta-D-Hexosaminides-atom7" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond11" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom6 N-Acetyl-beta-D-Hexosaminides-atom9" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond12" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom13 N-Acetyl-beta-D-Hexosaminides-atom5" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond13" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom12 N-Acetyl-beta-D-Hexosaminides-atom4" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond14" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom3 N-Acetyl-beta-D-Hexosaminides-atom7" order="1"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond15" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom2 N-Acetyl-beta-D-Hexosaminides-atom11" order="2"/> <bond id="N-Acetyl-beta-D-Hexosaminides-bond16" atomRefs="N-Acetyl-beta-D-Hexosaminides-atom1 N-Acetyl-beta-D-Hexosaminides-atom11" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(=O)NC1(C(O)C(O)C(CO)OC(O[R])1)</string> </molecule> </cml>
<atom id="GLUCONATE-atom1" elementType="C" x2="5644.0" y2="21653.0"/> <atom id="GLUCONATE-atom2" elementType="C" x2="-29989.0" y2="16822.0"/> <atom id="GLUCONATE-atom3" elementType="C" x2="-22929.0" y2="21088.0"/> <atom id="GLUCONATE-atom4" elementType="C" x2="-15704.0" y2="17105.0"/> <atom id="GLUCONATE-atom5" elementType="C" x2="-8642.0" y2="21370.0"/> <atom id="GLUCONATE-atom6" elementType="C" x2="-1418.0" y2="17387.0"/> <atom id="GLUCONATE-atom7" elementType="O" x2="12869.0" y2="17670.0"/> <atom id="GLUCONATE-atom8" elementType="O" x2="-1255.0" y2="9139.0"/> <atom id="GLUCONATE-atom9" elementType="O" x2="-8805.0" y2="29618.0"/> <atom id="GLUCONATE-atom10" elementType="O" x2="-15540.0" y2="8857.0"/> <atom id="GLUCONATE-atom11" elementType="O" x2="-23092.0" y2="29336.0"/> <atom id="GLUCONATE-atom12" elementType="O" x2="-29826.0" y2="8574.0"/> <atom id="GLUCONATE-atom13" elementType="O" x2="-37214.0" y2="20805.0" formalCharge="-1"/> <bond id="GLUCONATE-bond1" atomRefs="GLUCONATE-atom13 GLUCONATE-atom2" order="1"/> <bond id="GLUCONATE-bond2" atomRefs="GLUCONATE-atom2 GLUCONATE-atom3" order="1"/> <bond id="GLUCONATE-bond3" atomRefs="GLUCONATE-atom3 GLUCONATE-atom4" order="1"/> <bond id="GLUCONATE-bond4" atomRefs="GLUCONATE-atom4 GLUCONATE-atom5" order="1"/> <bond id="GLUCONATE-bond5" atomRefs="GLUCONATE-atom5 GLUCONATE-atom6" order="1"/> <bond id="GLUCONATE-bond6" atomRefs="GLUCONATE-atom6 GLUCONATE-atom1" order="1"/> <bond id="GLUCONATE-bond7" atomRefs="GLUCONATE-atom1 GLUCONATE-atom7" order="1"/> <bond id="GLUCONATE-bond8" atomRefs="GLUCONATE-atom2 GLUCONATE-atom12" order="2"/> <bond id="GLUCONATE-bond9" atomRefs="GLUCONATE-atom3 GLUCONATE-atom11" order="1"/> <bond id="GLUCONATE-bond10" atomRefs="GLUCONATE-atom4 GLUCONATE-atom10" order="1"/> <bond id="GLUCONATE-bond11" atomRefs="GLUCONATE-atom5 GLUCONATE-atom9" order="1"/> <bond id="GLUCONATE-bond12" atomRefs="GLUCONATE-atom6 GLUCONATE-atom8" order="1"/> <formula concise="H 11 O 7 C 6"/> 195.149 C(O)C(O)C(O)C(O)C(O)C(=O)[O-]
<atom id="LIPOAMIDE-atom1" elementType="N" x2="55333.0" y2="-16897.0"/> <atom id="LIPOAMIDE-atom2" elementType="O" x2="50851.0" y2="-3326.0"/> <atom id="LIPOAMIDE-atom3" elementType="C" x2="35181.0" y2="-8499.0"/> <atom id="LIPOAMIDE-atom4" elementType="C" x2="27342.0" y2="-11082.0"/> <atom id="LIPOAMIDE-atom5" elementType="C" x2="0.0" y2="-8180.0"/> <atom id="LIPOAMIDE-atom6" elementType="C" x2="41338.0" y2="-13990.0"/> <atom id="LIPOAMIDE-atom7" elementType="C" x2="21185.0" y2="-5591.0"/> <atom id="LIPOAMIDE-atom8" elementType="C" x2="6629.0" y2="-3374.0"/> <atom id="LIPOAMIDE-atom9" elementType="S" x2="2501.0" y2="-16072.0"/> <atom id="LIPOAMIDE-atom10" elementType="S" x2="10799.0" y2="-16072.0"/> <atom id="LIPOAMIDE-atom11" elementType="C" x2="49170.0" y2="-11401.0"/> <atom id="LIPOAMIDE-atom12" elementType="C" x2="13353.0" y2="-8180.0"/> <bond id="LIPOAMIDE-bond1" atomRefs="LIPOAMIDE-atom10 LIPOAMIDE-atom12" order="1"/> <bond id="LIPOAMIDE-bond2" atomRefs="LIPOAMIDE-atom9 LIPOAMIDE-atom10" order="1"/> <bond id="LIPOAMIDE-bond3" atomRefs="LIPOAMIDE-atom8 LIPOAMIDE-atom12" order="1"/> <bond id="LIPOAMIDE-bond4" atomRefs="LIPOAMIDE-atom12 LIPOAMIDE-atom7" order="1"/> <bond id="LIPOAMIDE-bond5" atomRefs="LIPOAMIDE-atom6 LIPOAMIDE-atom11" order="1"/> <bond id="LIPOAMIDE-bond6" atomRefs="LIPOAMIDE-atom5 LIPOAMIDE-atom9" order="1"/> <bond id="LIPOAMIDE-bond7" atomRefs="LIPOAMIDE-atom5 LIPOAMIDE-atom8" order="1"/> <bond id="LIPOAMIDE-bond8" atomRefs="LIPOAMIDE-atom4 LIPOAMIDE-atom7" order="1"/> <bond id="LIPOAMIDE-bond9" atomRefs="LIPOAMIDE-atom3 LIPOAMIDE-atom6" order="1"/> <bond id="LIPOAMIDE-bond10" atomRefs="LIPOAMIDE-atom3 LIPOAMIDE-atom4" order="1"/> <bond id="LIPOAMIDE-bond11" atomRefs="LIPOAMIDE-atom2 LIPOAMIDE-atom11" order="2"/> <bond id="LIPOAMIDE-bond12" atomRefs="LIPOAMIDE-atom1 LIPOAMIDE-atom11" order="1"/> <formula concise="H 15 S 2 C 8 O 1 N 1"/> 205.333 C1(CC(CCCCC(N)=O)SS1)
<atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom1" elementType="O" x2="6144.0" y2="-1423.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom2" elementType="O" x2="4365.0" y2="-6600.0" formalCharge="-1"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom3" elementType="O" x2="3540.0" y2="-825.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom4" elementType="O" x2="6954.0" y2="-2861.0" formalCharge="-1"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom5" elementType="O" x2="7292.0" y2="-1784.0" formalCharge="-1"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom6" elementType="O" x2="5190.0" y2="-5775.0" formalCharge="-1"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom7" elementType="O" x2="3540.0" y2="-5775.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom8" elementType="O" x2="4365.0" y2="0.0" formalCharge="-1"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom9" elementType="O" x2="5190.0" y2="-825.0" formalCharge="-1"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom10" elementType="O" x2="5794.0" y2="-4125.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom11" elementType="O" x2="5794.0" y2="-2475.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom12" elementType="O" x2="4365.0" y2="-4950.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom13" elementType="O" x2="4365.0" y2="-1650.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom14" elementType="O" x2="2936.0" y2="-4125.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom15" elementType="O" x2="2936.0" y2="-2475.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom16" elementType="C" x2="5080.0" y2="-3712.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom17" elementType="C" x2="5080.0" y2="-2888.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom18" elementType="C" x2="4365.0" y2="-4125.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom19" elementType="C" x2="4365.0" y2="-2475.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom20" elementType="C" x2="3651.0" y2="-3712.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom21" elementType="C" x2="3651.0" y2="-2888.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom22" elementType="P" x2="6549.0" y2="-2142.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom23" elementType="P" x2="4365.0" y2="-5775.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom24" elementType="P" x2="4365.0" y2="-825.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom25" elementType="P" x2="6508.0" y2="-4538.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom26" elementType="O" x2="7223.0" y2="-4950.0" formalCharge="-1"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom27" elementType="O" x2="6096.0" y2="-5252.0"/> <atom id="INOSITOL-1456-TETRAKISPHOSPHATE-atom28" elementType="O" x2="6921.0" y2="-3823.0" formalCharge="-1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond1" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom20 INOSITOL-1456-TETRAKISPHOSPHATE-atom21" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond2" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom19 INOSITOL-1456-TETRAKISPHOSPHATE-atom21" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond3" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom18 INOSITOL-1456-TETRAKISPHOSPHATE-atom20" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond4" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom17 INOSITOL-1456-TETRAKISPHOSPHATE-atom19" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond5" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom16 INOSITOL-1456-TETRAKISPHOSPHATE-atom18" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond6" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom16 INOSITOL-1456-TETRAKISPHOSPHATE-atom17" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond7" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom21 INOSITOL-1456-TETRAKISPHOSPHATE-atom15" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond8" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom20 INOSITOL-1456-TETRAKISPHOSPHATE-atom14" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond9" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom13 INOSITOL-1456-TETRAKISPHOSPHATE-atom24" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond10" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom19 INOSITOL-1456-TETRAKISPHOSPHATE-atom13" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond11" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom12 INOSITOL-1456-TETRAKISPHOSPHATE-atom23" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond12" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom18 INOSITOL-1456-TETRAKISPHOSPHATE-atom12" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond13" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom11 INOSITOL-1456-TETRAKISPHOSPHATE-atom22" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond14" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom17 INOSITOL-1456-TETRAKISPHOSPHATE-atom11" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond15" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom16 INOSITOL-1456-TETRAKISPHOSPHATE-atom10" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond16" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom9 INOSITOL-1456-TETRAKISPHOSPHATE-atom24" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond17" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom8 INOSITOL-1456-TETRAKISPHOSPHATE-atom24" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond18" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom7 INOSITOL-1456-TETRAKISPHOSPHATE-atom23" order="2"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond19" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom6 INOSITOL-1456-TETRAKISPHOSPHATE-atom23" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond20" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom5 INOSITOL-1456-TETRAKISPHOSPHATE-atom22" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond21" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom4 INOSITOL-1456-TETRAKISPHOSPHATE-atom22" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond22" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom3 INOSITOL-1456-TETRAKISPHOSPHATE-atom24" order="2"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond23" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom2 INOSITOL-1456-TETRAKISPHOSPHATE-atom23" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond24" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom1 INOSITOL-1456-TETRAKISPHOSPHATE-atom22" order="2"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond25" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom10 INOSITOL-1456-TETRAKISPHOSPHATE-atom25" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond26" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom25 INOSITOL-1456-TETRAKISPHOSPHATE-atom26" order="1"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond27" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom25 INOSITOL-1456-TETRAKISPHOSPHATE-atom27" order="2"/> <bond id="INOSITOL-1456-TETRAKISPHOSPHATE-bond28" atomRefs="INOSITOL-1456-TETRAKISPHOSPHATE-atom25 INOSITOL-1456-TETRAKISPHOSPHATE-atom28" order="1"/> <formula concise="H 8 P 4 C 6 O 18"/> 492.013 C1(OP([O-])(=O)[O-])(C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(O)C(OP([O-])([O-])=O)1)
<cml> <molecule id="CIS-DELTA3-ENOYL-COA" title="a cis-3-enoyl-CoA" formalCharge="-4" dictRef="dictCIS-DELTA3-ENOYL-COA"> <atomArray> <atom id="CIS-DELTA3-ENOYL-COA-atom1" elementType="C" x2="-33164.0" y2="-10181.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom2" elementType="C" x2="-58552.0" y2="4831.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom3" elementType="N" x2="-62126.0" y2="-2604.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom4" elementType="C" x2="-70353.0" y2="-3226.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom5" elementType="O" x2="-75005.0" y2="3587.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom6" elementType="C" x2="-73927.0" y2="-10662.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom7" elementType="C" x2="-82155.0" y2="-11284.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom8" elementType="N" x2="-85729.0" y2="-18721.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom9" elementType="C" x2="-93955.0" y2="-19344.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom10" elementType="O" x2="-98606.0" y2="-12530.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom11" elementType="C" x2="-97528.0" y2="-26779.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom12" elementType="O" x2="-92877.0" y2="-33591.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom13" elementType="C" x2="-105755.0" y2="-27401.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom14" elementType="C" x2="-105133.0" y2="-35628.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom15" elementType="C" x2="-106378.0" y2="-19175.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom16" elementType="C" x2="-113982.0" y2="-28024.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom17" elementType="O" x2="-117556.0" y2="-35459.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom18" elementType="P" x2="-125782.0" y2="-36082.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom19" elementType="O" x2="-125159.0" y2="-44309.0" formalCharge="-1"/> <atom id="CIS-DELTA3-ENOYL-COA-atom20" elementType="O" x2="-126404.0" y2="-27855.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom21" elementType="O" x2="-134009.0" y2="-36705.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom22" elementType="P" x2="-138662.0" y2="-29891.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom23" elementType="O" x2="-145474.0" y2="-34544.0" formalCharge="-1"/> <atom id="CIS-DELTA3-ENOYL-COA-atom24" elementType="O" x2="-131848.0" y2="-25239.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom25" elementType="O" x2="-143314.0" y2="-23079.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom26" elementType="C" x2="-139740.0" y2="-15643.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom27" elementType="C" x2="-144391.0" y2="-8829.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom28" elementType="O" x2="-152638.0" y2="-8589.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom29" elementType="C" x2="-154957.0" y2="-672.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom30" elementType="C" x2="-148145.0" y2="3980.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom31" elementType="O" x2="-147904.0" y2="12227.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom32" elementType="C" x2="-141615.0" y2="-1061.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom33" elementType="O" x2="-133697.0" y2="1258.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom34" elementType="P" x2="-131746.0" y2="9274.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom35" elementType="O" x2="-123730.0" y2="7324.0" formalCharge="-1"/> <atom id="CIS-DELTA3-ENOYL-COA-atom36" elementType="O" x2="-139764.0" y2="11225.0" formalCharge="-1"/> <atom id="CIS-DELTA3-ENOYL-COA-atom37" elementType="O" x2="-129796.0" y2="17291.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom38" elementType="N" x2="-162937.0" y2="-2765.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom39" elementType="C" x2="-165934.0" y2="-10452.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom40" elementType="N" x2="-174170.0" y2="-9978.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom41" elementType="C" x2="-176264.0" y2="-1998.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom42" elementType="C" x2="-169322.0" y2="2459.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom43" elementType="N" x2="-169711.0" y2="10700.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom44" elementType="C" x2="-177043.0" y2="14483.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom45" elementType="N" x2="-183985.0" y2="10025.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom46" elementType="C" x2="-183595.0" y2="1784.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom47" elementType="N" x2="-190538.0" y2="-2673.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom48" elementType="C" x2="-25096.0" y2="-4784.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom49" elementType="C" x2="-17518.0" y2="-8029.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom50" elementType="C" x2="-48886.0" y2="2681.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom51" elementType="S" x2="-44208.0" y2="-4115.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom52" elementType="O" x2="-33164.0" y2="-18432.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom53" elementType="C" x2="-9268.0" y2="-8029.0"/> <atom id="CIS-DELTA3-ENOYL-COA-atom54" elementType="R" x2="-2123.0" y2="-3904.0"/> </atomArray> <bondArray> <bond id="CIS-DELTA3-ENOYL-COA-bond1" atomRefs="CIS-DELTA3-ENOYL-COA-atom1 CIS-DELTA3-ENOYL-COA-atom51" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond2" atomRefs="CIS-DELTA3-ENOYL-COA-atom50 CIS-DELTA3-ENOYL-COA-atom51" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond3" atomRefs="CIS-DELTA3-ENOYL-COA-atom48 CIS-DELTA3-ENOYL-COA-atom49" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond4" atomRefs="CIS-DELTA3-ENOYL-COA-atom1 CIS-DELTA3-ENOYL-COA-atom48" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond5" atomRefs="CIS-DELTA3-ENOYL-COA-atom50 CIS-DELTA3-ENOYL-COA-atom2" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond6" atomRefs="CIS-DELTA3-ENOYL-COA-atom2 CIS-DELTA3-ENOYL-COA-atom3" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond7" atomRefs="CIS-DELTA3-ENOYL-COA-atom3 CIS-DELTA3-ENOYL-COA-atom4" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond8" atomRefs="CIS-DELTA3-ENOYL-COA-atom4 CIS-DELTA3-ENOYL-COA-atom5" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond9" atomRefs="CIS-DELTA3-ENOYL-COA-atom4 CIS-DELTA3-ENOYL-COA-atom6" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond10" atomRefs="CIS-DELTA3-ENOYL-COA-atom6 CIS-DELTA3-ENOYL-COA-atom7" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond11" atomRefs="CIS-DELTA3-ENOYL-COA-atom7 CIS-DELTA3-ENOYL-COA-atom8" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond12" atomRefs="CIS-DELTA3-ENOYL-COA-atom8 CIS-DELTA3-ENOYL-COA-atom9" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond13" atomRefs="CIS-DELTA3-ENOYL-COA-atom9 CIS-DELTA3-ENOYL-COA-atom10" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond14" atomRefs="CIS-DELTA3-ENOYL-COA-atom9 CIS-DELTA3-ENOYL-COA-atom11" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond15" atomRefs="CIS-DELTA3-ENOYL-COA-atom11 CIS-DELTA3-ENOYL-COA-atom12" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond16" atomRefs="CIS-DELTA3-ENOYL-COA-atom11 CIS-DELTA3-ENOYL-COA-atom13" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond17" atomRefs="CIS-DELTA3-ENOYL-COA-atom13 CIS-DELTA3-ENOYL-COA-atom14" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond18" atomRefs="CIS-DELTA3-ENOYL-COA-atom13 CIS-DELTA3-ENOYL-COA-atom15" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond19" atomRefs="CIS-DELTA3-ENOYL-COA-atom13 CIS-DELTA3-ENOYL-COA-atom16" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond20" atomRefs="CIS-DELTA3-ENOYL-COA-atom16 CIS-DELTA3-ENOYL-COA-atom17" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond21" atomRefs="CIS-DELTA3-ENOYL-COA-atom17 CIS-DELTA3-ENOYL-COA-atom18" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond22" atomRefs="CIS-DELTA3-ENOYL-COA-atom18 CIS-DELTA3-ENOYL-COA-atom19" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond23" atomRefs="CIS-DELTA3-ENOYL-COA-atom18 CIS-DELTA3-ENOYL-COA-atom20" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond24" atomRefs="CIS-DELTA3-ENOYL-COA-atom18 CIS-DELTA3-ENOYL-COA-atom21" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond25" atomRefs="CIS-DELTA3-ENOYL-COA-atom21 CIS-DELTA3-ENOYL-COA-atom22" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond26" atomRefs="CIS-DELTA3-ENOYL-COA-atom22 CIS-DELTA3-ENOYL-COA-atom23" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond27" atomRefs="CIS-DELTA3-ENOYL-COA-atom22 CIS-DELTA3-ENOYL-COA-atom24" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond28" atomRefs="CIS-DELTA3-ENOYL-COA-atom22 CIS-DELTA3-ENOYL-COA-atom25" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond29" atomRefs="CIS-DELTA3-ENOYL-COA-atom25 CIS-DELTA3-ENOYL-COA-atom26" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond30" atomRefs="CIS-DELTA3-ENOYL-COA-atom26 CIS-DELTA3-ENOYL-COA-atom27" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond31" atomRefs="CIS-DELTA3-ENOYL-COA-atom27 CIS-DELTA3-ENOYL-COA-atom28" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond32" atomRefs="CIS-DELTA3-ENOYL-COA-atom27 CIS-DELTA3-ENOYL-COA-atom32" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond33" atomRefs="CIS-DELTA3-ENOYL-COA-atom28 CIS-DELTA3-ENOYL-COA-atom29" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond34" atomRefs="CIS-DELTA3-ENOYL-COA-atom29 CIS-DELTA3-ENOYL-COA-atom30" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond35" atomRefs="CIS-DELTA3-ENOYL-COA-atom29 CIS-DELTA3-ENOYL-COA-atom38" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond36" atomRefs="CIS-DELTA3-ENOYL-COA-atom30 CIS-DELTA3-ENOYL-COA-atom31" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond37" atomRefs="CIS-DELTA3-ENOYL-COA-atom30 CIS-DELTA3-ENOYL-COA-atom32" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond38" atomRefs="CIS-DELTA3-ENOYL-COA-atom32 CIS-DELTA3-ENOYL-COA-atom33" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond39" atomRefs="CIS-DELTA3-ENOYL-COA-atom33 CIS-DELTA3-ENOYL-COA-atom34" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond40" atomRefs="CIS-DELTA3-ENOYL-COA-atom34 CIS-DELTA3-ENOYL-COA-atom35" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond41" atomRefs="CIS-DELTA3-ENOYL-COA-atom34 CIS-DELTA3-ENOYL-COA-atom36" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond42" atomRefs="CIS-DELTA3-ENOYL-COA-atom34 CIS-DELTA3-ENOYL-COA-atom37" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond43" atomRefs="CIS-DELTA3-ENOYL-COA-atom39 CIS-DELTA3-ENOYL-COA-atom38" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond44" atomRefs="CIS-DELTA3-ENOYL-COA-atom38 CIS-DELTA3-ENOYL-COA-atom42" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond45" atomRefs="CIS-DELTA3-ENOYL-COA-atom40 CIS-DELTA3-ENOYL-COA-atom39" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond46" atomRefs="CIS-DELTA3-ENOYL-COA-atom41 CIS-DELTA3-ENOYL-COA-atom40" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond47" atomRefs="CIS-DELTA3-ENOYL-COA-atom42 CIS-DELTA3-ENOYL-COA-atom41" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond48" atomRefs="CIS-DELTA3-ENOYL-COA-atom41 CIS-DELTA3-ENOYL-COA-atom46" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond49" atomRefs="CIS-DELTA3-ENOYL-COA-atom43 CIS-DELTA3-ENOYL-COA-atom42" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond50" atomRefs="CIS-DELTA3-ENOYL-COA-atom44 CIS-DELTA3-ENOYL-COA-atom43" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond51" atomRefs="CIS-DELTA3-ENOYL-COA-atom45 CIS-DELTA3-ENOYL-COA-atom44" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond52" atomRefs="CIS-DELTA3-ENOYL-COA-atom46 CIS-DELTA3-ENOYL-COA-atom45" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond53" atomRefs="CIS-DELTA3-ENOYL-COA-atom46 CIS-DELTA3-ENOYL-COA-atom47" order="1"/> <bond id="CIS-DELTA3-ENOYL-COA-bond54" atomRefs="CIS-DELTA3-ENOYL-COA-atom1 CIS-DELTA3-ENOYL-COA-atom52" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond55" atomRefs="CIS-DELTA3-ENOYL-COA-atom49 CIS-DELTA3-ENOYL-COA-atom53" order="2"/> <bond id="CIS-DELTA3-ENOYL-COA-bond56" atomRefs="CIS-DELTA3-ENOYL-COA-atom53 CIS-DELTA3-ENOYL-COA-atom54" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(CC=C[R])SCCNC(CCNC(C(C(COP(OP(OCC3(C(OP(=O)([O-])[O-])C(O)C(N2(C1(N=CN=C(N)C=1N=C2)))O3))(=O)[O-])(=O)[O-])(C)C)O)=O)=O</string> </molecule> </cml>
<cml> <molecule id="Trans-3-enoyl-CoAs" title="a trans-3-enoyl-CoA" formalCharge="-4" dictRef="dictTrans-3-enoyl-CoAs"> <atomArray> <atom id="Trans-3-enoyl-CoAs-atom1" elementType="C" x2="-17086.0" y2="-4692.0"/> <atom id="Trans-3-enoyl-CoAs-atom2" elementType="O" x2="-14297.0" y2="-9028.0"/> <atom id="Trans-3-enoyl-CoAs-atom3" elementType="C" x2="-14396.0" y2="-1102.0"/> <atom id="Trans-3-enoyl-CoAs-atom4" elementType="C" x2="-10131.0" y2="-3057.0"/> <atom id="Trans-3-enoyl-CoAs-atom5" elementType="C" x2="-6221.0" y2="-569.0"/> <atom id="Trans-3-enoyl-CoAs-atom6" elementType="R1" x2="-2158.0" y2="-2915.0"/> <atom id="Trans-3-enoyl-CoAs-atom7" elementType="C" x2="-28944.0" y2="-8744.0"/> <atom id="Trans-3-enoyl-CoAs-atom8" elementType="N" x2="-34276.0" y2="-8638.0"/> <atom id="Trans-3-enoyl-CoAs-atom9" elementType="C" x2="-38161.0" y2="-12227.0"/> <atom id="Trans-3-enoyl-CoAs-atom10" elementType="O" x2="-42225.0" y2="-9881.0"/> <atom id="Trans-3-enoyl-CoAs-atom11" elementType="C" x2="-38161.0" y2="-16919.0"/> <atom id="Trans-3-enoyl-CoAs-atom12" elementType="C" x2="-42225.0" y2="-19265.0"/> <atom id="Trans-3-enoyl-CoAs-atom13" elementType="N" x2="-42225.0" y2="-23957.0"/> <atom id="Trans-3-enoyl-CoAs-atom14" elementType="C" x2="-46288.0" y2="-26303.0"/> <atom id="Trans-3-enoyl-CoAs-atom15" elementType="O" x2="-50351.0" y2="-23957.0"/> <atom id="Trans-3-enoyl-CoAs-atom16" elementType="C" x2="-46288.0" y2="-30994.0"/> <atom id="Trans-3-enoyl-CoAs-atom17" elementType="O" x2="-42225.0" y2="-33340.0"/> <atom id="Trans-3-enoyl-CoAs-atom18" elementType="C" x2="-50351.0" y2="-33340.0"/> <atom id="Trans-3-enoyl-CoAs-atom19" elementType="C" x2="-48005.0" y2="-37404.0"/> <atom id="Trans-3-enoyl-CoAs-atom20" elementType="C" x2="-52697.0" y2="-29277.0"/> <atom id="Trans-3-enoyl-CoAs-atom21" elementType="C" x2="-54414.0" y2="-35686.0"/> <atom id="Trans-3-enoyl-CoAs-atom22" elementType="O" x2="-54414.0" y2="-40378.0"/> <atom id="Trans-3-enoyl-CoAs-atom23" elementType="P" x2="-58477.0" y2="-42724.0"/> <atom id="Trans-3-enoyl-CoAs-atom24" elementType="O" x2="-56131.0" y2="-46788.0" formalCharge="-1"/> <atom id="Trans-3-enoyl-CoAs-atom25" elementType="O" x2="-60823.0" y2="-38661.0"/> <atom id="Trans-3-enoyl-CoAs-atom26" elementType="O" x2="-62541.0" y2="-45070.0"/> <atom id="Trans-3-enoyl-CoAs-atom27" elementType="P" x2="-66604.0" y2="-42724.0"/> <atom id="Trans-3-enoyl-CoAs-atom28" elementType="O" x2="-68950.0" y2="-46788.0" formalCharge="-1"/> <atom id="Trans-3-enoyl-CoAs-atom29" elementType="O" x2="-64258.0" y2="-38661.0"/> <atom id="Trans-3-enoyl-CoAs-atom30" elementType="O" x2="-70667.0" y2="-40378.0"/> <atom id="Trans-3-enoyl-CoAs-atom31" elementType="C" x2="-70667.0" y2="-35686.0"/> <atom id="Trans-3-enoyl-CoAs-atom32" elementType="C" x2="-74730.0" y2="-33340.0"/> <atom id="Trans-3-enoyl-CoAs-atom33" elementType="O" x2="-79017.0" y2="-35249.0"/> <atom id="Trans-3-enoyl-CoAs-atom34" elementType="C" x2="-82156.0" y2="-31762.0"/> <atom id="Trans-3-enoyl-CoAs-atom35" elementType="C" x2="-79810.0" y2="-27699.0"/> <atom id="Trans-3-enoyl-CoAs-atom36" elementType="O" x2="-81718.0" y2="-23412.0"/> <atom id="Trans-3-enoyl-CoAs-atom37" elementType="C" x2="-75221.0" y2="-28674.0"/> <atom id="Trans-3-enoyl-CoAs-atom38" elementType="O" x2="-71734.0" y2="-25535.0"/> <atom id="Trans-3-enoyl-CoAs-atom39" elementType="P" x2="-72710.0" y2="-20945.0"/> <atom id="Trans-3-enoyl-CoAs-atom40" elementType="O" x2="-68120.0" y2="-19970.0" formalCharge="-1"/> <atom id="Trans-3-enoyl-CoAs-atom41" elementType="O" x2="-77299.0" y2="-21921.0" formalCharge="-1"/> <atom id="Trans-3-enoyl-CoAs-atom42" elementType="O" x2="-73685.0" y2="-16356.0"/> <atom id="Trans-3-enoyl-CoAs-atom43" elementType="N" x2="-85730.0" y2="-34801.0"/> <atom id="Trans-3-enoyl-CoAs-atom44" elementType="C" x2="-85372.0" y2="-39480.0"/> <atom id="Trans-3-enoyl-CoAs-atom45" elementType="N" x2="-89710.0" y2="-41266.0"/> <atom id="Trans-3-enoyl-CoAs-atom46" elementType="C" x2="-92750.0" y2="-37692.0"/> <atom id="Trans-3-enoyl-CoAs-atom47" elementType="C" x2="-90290.0" y2="-33696.0"/> <atom id="Trans-3-enoyl-CoAs-atom48" elementType="N" x2="-92520.0" y2="-29568.0"/> <atom id="Trans-3-enoyl-CoAs-atom49" elementType="C" x2="-97210.0" y2="-29436.0"/> <atom id="Trans-3-enoyl-CoAs-atom50" elementType="N" x2="-99670.0" y2="-33431.0"/> <atom id="Trans-3-enoyl-CoAs-atom51" elementType="C" x2="-97440.0" y2="-37559.0"/> <atom id="Trans-3-enoyl-CoAs-atom52" elementType="N" x2="-99900.0" y2="-41554.0"/> <atom id="Trans-3-enoyl-CoAs-atom53" elementType="C" x2="-27724.0" y2="-5687.0"/> <atom id="Trans-3-enoyl-CoAs-atom54" elementType="S" x2="-22749.0" y2="-6860.0"/> </atomArray> <bondArray> <bond id="Trans-3-enoyl-CoAs-bond1" atomRefs="Trans-3-enoyl-CoAs-atom51 Trans-3-enoyl-CoAs-atom52" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond2" atomRefs="Trans-3-enoyl-CoAs-atom50 Trans-3-enoyl-CoAs-atom51" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond3" atomRefs="Trans-3-enoyl-CoAs-atom49 Trans-3-enoyl-CoAs-atom50" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond4" atomRefs="Trans-3-enoyl-CoAs-atom48 Trans-3-enoyl-CoAs-atom49" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond5" atomRefs="Trans-3-enoyl-CoAs-atom47 Trans-3-enoyl-CoAs-atom48" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond6" atomRefs="Trans-3-enoyl-CoAs-atom51 Trans-3-enoyl-CoAs-atom46" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond7" atomRefs="Trans-3-enoyl-CoAs-atom46 Trans-3-enoyl-CoAs-atom47" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond8" atomRefs="Trans-3-enoyl-CoAs-atom46 Trans-3-enoyl-CoAs-atom45" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond9" atomRefs="Trans-3-enoyl-CoAs-atom45 Trans-3-enoyl-CoAs-atom44" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond10" atomRefs="Trans-3-enoyl-CoAs-atom43 Trans-3-enoyl-CoAs-atom47" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond11" atomRefs="Trans-3-enoyl-CoAs-atom44 Trans-3-enoyl-CoAs-atom43" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond12" atomRefs="Trans-3-enoyl-CoAs-atom39 Trans-3-enoyl-CoAs-atom42" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond13" atomRefs="Trans-3-enoyl-CoAs-atom39 Trans-3-enoyl-CoAs-atom41" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond14" atomRefs="Trans-3-enoyl-CoAs-atom39 Trans-3-enoyl-CoAs-atom40" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond15" atomRefs="Trans-3-enoyl-CoAs-atom38 Trans-3-enoyl-CoAs-atom39" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond16" atomRefs="Trans-3-enoyl-CoAs-atom37 Trans-3-enoyl-CoAs-atom38" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond17" atomRefs="Trans-3-enoyl-CoAs-atom35 Trans-3-enoyl-CoAs-atom37" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond18" atomRefs="Trans-3-enoyl-CoAs-atom35 Trans-3-enoyl-CoAs-atom36" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond19" atomRefs="Trans-3-enoyl-CoAs-atom34 Trans-3-enoyl-CoAs-atom43" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond20" atomRefs="Trans-3-enoyl-CoAs-atom34 Trans-3-enoyl-CoAs-atom35" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond21" atomRefs="Trans-3-enoyl-CoAs-atom33 Trans-3-enoyl-CoAs-atom34" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond22" atomRefs="Trans-3-enoyl-CoAs-atom32 Trans-3-enoyl-CoAs-atom37" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond23" atomRefs="Trans-3-enoyl-CoAs-atom32 Trans-3-enoyl-CoAs-atom33" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond24" atomRefs="Trans-3-enoyl-CoAs-atom31 Trans-3-enoyl-CoAs-atom32" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond25" atomRefs="Trans-3-enoyl-CoAs-atom30 Trans-3-enoyl-CoAs-atom31" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond26" atomRefs="Trans-3-enoyl-CoAs-atom27 Trans-3-enoyl-CoAs-atom30" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond27" atomRefs="Trans-3-enoyl-CoAs-atom27 Trans-3-enoyl-CoAs-atom29" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond28" atomRefs="Trans-3-enoyl-CoAs-atom27 Trans-3-enoyl-CoAs-atom28" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond29" atomRefs="Trans-3-enoyl-CoAs-atom26 Trans-3-enoyl-CoAs-atom27" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond30" atomRefs="Trans-3-enoyl-CoAs-atom23 Trans-3-enoyl-CoAs-atom26" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond31" atomRefs="Trans-3-enoyl-CoAs-atom23 Trans-3-enoyl-CoAs-atom25" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond32" atomRefs="Trans-3-enoyl-CoAs-atom23 Trans-3-enoyl-CoAs-atom24" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond33" atomRefs="Trans-3-enoyl-CoAs-atom22 Trans-3-enoyl-CoAs-atom23" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond34" atomRefs="Trans-3-enoyl-CoAs-atom21 Trans-3-enoyl-CoAs-atom22" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond35" atomRefs="Trans-3-enoyl-CoAs-atom18 Trans-3-enoyl-CoAs-atom21" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond36" atomRefs="Trans-3-enoyl-CoAs-atom18 Trans-3-enoyl-CoAs-atom20" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond37" atomRefs="Trans-3-enoyl-CoAs-atom18 Trans-3-enoyl-CoAs-atom19" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond38" atomRefs="Trans-3-enoyl-CoAs-atom16 Trans-3-enoyl-CoAs-atom18" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond39" atomRefs="Trans-3-enoyl-CoAs-atom16 Trans-3-enoyl-CoAs-atom17" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond40" atomRefs="Trans-3-enoyl-CoAs-atom14 Trans-3-enoyl-CoAs-atom16" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond41" atomRefs="Trans-3-enoyl-CoAs-atom14 Trans-3-enoyl-CoAs-atom15" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond42" atomRefs="Trans-3-enoyl-CoAs-atom13 Trans-3-enoyl-CoAs-atom14" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond43" atomRefs="Trans-3-enoyl-CoAs-atom12 Trans-3-enoyl-CoAs-atom13" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond44" atomRefs="Trans-3-enoyl-CoAs-atom11 Trans-3-enoyl-CoAs-atom12" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond45" atomRefs="Trans-3-enoyl-CoAs-atom9 Trans-3-enoyl-CoAs-atom11" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond46" atomRefs="Trans-3-enoyl-CoAs-atom9 Trans-3-enoyl-CoAs-atom10" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond47" atomRefs="Trans-3-enoyl-CoAs-atom8 Trans-3-enoyl-CoAs-atom9" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond48" atomRefs="Trans-3-enoyl-CoAs-atom7 Trans-3-enoyl-CoAs-atom8" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond49" atomRefs="Trans-3-enoyl-CoAs-atom53 Trans-3-enoyl-CoAs-atom7" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond50" atomRefs="Trans-3-enoyl-CoAs-atom5 Trans-3-enoyl-CoAs-atom4" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond51" atomRefs="Trans-3-enoyl-CoAs-atom5 Trans-3-enoyl-CoAs-atom6" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond52" atomRefs="Trans-3-enoyl-CoAs-atom4 Trans-3-enoyl-CoAs-atom3" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond53" atomRefs="Trans-3-enoyl-CoAs-atom1 Trans-3-enoyl-CoAs-atom2" order="2"/> <bond id="Trans-3-enoyl-CoAs-bond54" atomRefs="Trans-3-enoyl-CoAs-atom1 Trans-3-enoyl-CoAs-atom3" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond55" atomRefs="Trans-3-enoyl-CoAs-atom53 Trans-3-enoyl-CoAs-atom54" order="1"/> <bond id="Trans-3-enoyl-CoAs-bond56" atomRefs="Trans-3-enoyl-CoAs-atom54 Trans-3-enoyl-CoAs-atom1" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R1])=CCC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1(OC(C(O)C1OP([O-])([O-])=O)N2(C=NC3(=C2N=CN=C3N))))=O</string> </molecule> </cml>
<cml> <molecule id="Alkyl-Hydro-Peroxides" title="an organic hydroperoxide" formalCharge="0" dictRef="dictAlkyl-Hydro-Peroxides"> <atomArray> <atom id="Alkyl-Hydro-Peroxides-atom1" elementType="O" x2="1429.0" y2="0.0"/> <atom id="Alkyl-Hydro-Peroxides-atom2" elementType="R" x2="0.0" y2="0.0"/> <atom id="Alkyl-Hydro-Peroxides-atom3" elementType="O" x2="714.0" y2="-412.0"/> </atomArray> <bondArray> <bond id="Alkyl-Hydro-Peroxides-bond1" atomRefs="Alkyl-Hydro-Peroxides-atom2 Alkyl-Hydro-Peroxides-atom3" order="1"/> <bond id="Alkyl-Hydro-Peroxides-bond2" atomRefs="Alkyl-Hydro-Peroxides-atom1 Alkyl-Hydro-Peroxides-atom3" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">OO[R]</string> </molecule> </cml>
<atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom1" elementType="C" x2="412380.0" y2="-234710.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom2" elementType="C" x2="942120.0" y2="-98900.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom3" elementType="O" x2="286630.0" y2="-238040.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom4" elementType="O" x2="1014170.0" y2="-181070.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom5" elementType="O" x2="0.0" y2="-487820.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom6" elementType="O" x2="543140.0" y2="-1670.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom7" elementType="O" x2="913600.0" y2="-295030.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom8" elementType="O" x2="804640.0" y2="-353740.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom9" elementType="O" x2="67040.0" y2="-372130.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom10" elementType="O" x2="719140.0" y2="0.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom11" elementType="O" x2="476090.0" y2="-348670.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom12" elementType="O" x2="1061150.0" y2="-367130.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom13" elementType="O" x2="211200.0" y2="-290030.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom14" elementType="O" x2="831490.0" y2="-55310.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom15" elementType="O" x2="566600.0" y2="-283300.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom16" elementType="C" x2="68710.0" y2="-536470.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom17" elementType="C" x2="543140.0" y2="-85500.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom18" elementType="C" x2="430840.0" y2="-536470.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom19" elementType="C" x2="784520.0" y2="-563260.0"/> <atom id="6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R-atom20" elementType="N" x2="350340.0" 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<cml> <molecule id="Catechols" title="a catechol" formalCharge="0" dictRef="dictCatechols"> <atomArray> <atom id="Catechols-atom1" elementType="C" x2="-722200.0" y2="-655500.0"/> <atom id="Catechols-atom2" elementType="C" x2="709600.0" y2="161600.0"/> <atom id="Catechols-atom3" elementType="C" x2="-900.0" y2="580900.0"/> <atom id="Catechols-atom4" elementType="O" x2="1423800.0" y2="-1071200.0"/> <atom id="Catechols-atom5" elementType="C" x2="709600.0" y2="-655500.0"/> <atom id="Catechols-atom6" elementType="C" x2="-722200.0" y2="161600.0"/> <atom id="Catechols-atom7" elementType="C" x2="-900.0" y2="-1074800.0"/> <atom id="Catechols-atom8" elementType="O" x2="-900.0" y2="-1899800.0"/> <atom id="Catechols-atom9" elementType="R1" x2="1424100.0" y2="574100.0"/> <atom id="Catechols-atom10" elementType="R2" x2="-900.0" y2="1405900.0"/> <atom id="Catechols-atom11" elementType="R3" x2="-1436700.0" y2="574100.0"/> <atom id="Catechols-atom12" elementType="R4" x2="-1436700.0" y2="-1068000.0"/> </atomArray> <bondArray> <bond id="Catechols-bond1" atomRefs="Catechols-atom7 Catechols-atom8" order="1"/> <bond id="Catechols-bond2" atomRefs="Catechols-atom6 Catechols-atom1" order="2"/> <bond id="Catechols-bond3" atomRefs="Catechols-atom2 Catechols-atom3" order="2"/> <bond id="Catechols-bond4" atomRefs="Catechols-atom4 Catechols-atom5" order="1"/> <bond id="Catechols-bond5" atomRefs="Catechols-atom5 Catechols-atom2" order="1"/> <bond id="Catechols-bond6" atomRefs="Catechols-atom3 Catechols-atom6" order="1"/> <bond id="Catechols-bond7" atomRefs="Catechols-atom7 Catechols-atom5" order="2"/> <bond id="Catechols-bond8" atomRefs="Catechols-atom1 Catechols-atom7" order="1"/> <bond id="Catechols-bond9" atomRefs="Catechols-atom2 Catechols-atom9" order="1"/> <bond id="Catechols-bond10" atomRefs="Catechols-atom3 Catechols-atom10" order="1"/> <bond id="Catechols-bond11" atomRefs="Catechols-atom6 Catechols-atom11" order="1"/> <bond id="Catechols-bond12" atomRefs="Catechols-atom1 Catechols-atom12" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1([R4])(C(=C(C([R1])=C([R2])C([R3])=1)O)O)</string> </molecule> </cml>
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<atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom1" elementType="C" x2="5951.0" y2="-4125.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom2" elementType="C" x2="3793.0" y2="-2888.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom3" elementType="O" x2="6980.0" y2="-4338.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom4" elementType="O" x2="0.0" y2="-825.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom5" elementType="O" x2="833.0" y2="0.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom6" elementType="O" x2="832.0" y2="-1650.0" formalCharge="-1"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom7" elementType="C" x2="7206.0" y2="-2888.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom8" elementType="C" x2="2364.0" y2="-2062.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom9" elementType="C" x2="4508.0" y2="-825.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom10" elementType="C" x2="6721.0" y2="-2220.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom11" elementType="C" x2="5222.0" y2="-1238.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom12" elementType="C" x2="4508.0" y2="-3300.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom13" elementType="C" x2="5222.0" y2="-3712.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom14" elementType="C" x2="3079.0" y2="-2475.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom15" elementType="C" x2="3079.0" y2="-825.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom16" elementType="O" x2="1650.0" y2="-825.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom17" elementType="C" x2="6721.0" y2="-3555.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom18" elementType="C" x2="2364.0" y2="-1238.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom19" elementType="C" x2="3793.0" y2="-1238.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom20" elementType="C" x2="5222.0" y2="-2062.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom21" elementType="C" x2="5937.0" y2="-2475.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom22" elementType="C" x2="4508.0" y2="-2475.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom23" elementType="C" x2="5937.0" y2="-3300.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom24" elementType="C" x2="3793.0" y2="-2062.0"/> <atom id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom25" elementType="S" x2="825.0" y2="-825.0"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond1" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom22 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom24" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond2" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom21 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom23" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond3" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom20 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom22" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond4" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom20 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom21" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond5" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom19 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom24" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond6" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom17 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom23" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond7" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom16 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom25" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond8" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom18 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom16" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond9" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom15 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom19" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond10" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom15 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom18" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond11" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom14 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom24" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond12" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom13 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom23" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond13" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom22 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom12" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond14" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom12 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom13" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond15" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom20 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom11" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond16" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom21 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom10" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond17" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom9 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom19" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond18" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom9 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom11" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond19" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom8 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom18" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond20" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom8 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom14" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond21" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom7 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom17" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond22" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom7 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom10" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond23" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom6 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom25" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond24" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom5 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom25" order="2"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond25" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom4 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom25" order="2"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond26" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom3 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom17" order="2"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond27" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom24 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom2" order="1"/> <bond id="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-bond28" atomRefs="BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom23 BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT-atom1" order="1"/> <formula concise="H 29 S 1 O 5 C 19"/> 369.495 CC34(CCC2(C(CCC1(CC(CCC(C)12)OS(=O)(=O)[O-]))C(CCC(=O)3)4))
<cml> <molecule id="METHYLENE-THF-GLU-N" title="a 5,10-methylene-tetrahydrofolate" formalCharge="0" dictRef="dictMETHYLENE-THF-GLU-N"> <atomArray> <atom id="METHYLENE-THF-GLU-N-atom1" elementType="C" x2="-446970.0" y2="115810.0"/> <atom id="METHYLENE-THF-GLU-N-atom2" elementType="O" x2="142480.0" y2="-272140.0"/> <atom id="METHYLENE-THF-GLU-N-atom3" elementType="C" x2="-570710.0" y2="44370.0"/> <atom id="METHYLENE-THF-GLU-N-atom4" elementType="C" x2="-214760.0" y2="16610.0"/> <atom id="METHYLENE-THF-GLU-N-atom5" elementType="C" x2="-71860.0" y2="-148390.0"/> <atom id="METHYLENE-THF-GLU-N-atom6" elementType="C" x2="-488220.0" y2="187260.0"/> <atom id="METHYLENE-THF-GLU-N-atom7" elementType="C" x2="-214760.0" y2="-148390.0"/> <atom id="METHYLENE-THF-GLU-N-atom8" elementType="O" x2="-71860.0" y2="-230890.0"/> <atom id="METHYLENE-THF-GLU-N-atom9" elementType="C" x2="71030.0" y2="-230890.0"/> <atom id="METHYLENE-THF-GLU-N-atom10" elementType="N" x2="-694460.0" y2="-27080.0"/> <atom id="METHYLENE-THF-GLU-N-atom11" elementType="C" x2="-366270.0" y2="98660.0"/> <atom id="METHYLENE-THF-GLU-N-atom12" elementType="H" x2="-398480.0" y2="182560.0"/> <atom id="METHYLENE-THF-GLU-N-atom13" elementType="C" x2="-143310.0" y2="-24640.0"/> <atom id="METHYLENE-THF-GLU-N-atom14" elementType="C" x2="285370.0" y2="-107140.0"/> <atom id="METHYLENE-THF-GLU-N-atom15" elementType="O" x2="-570710.0" y2="-98530.0"/> <atom id="METHYLENE-THF-GLU-N-atom16" elementType="N" x2="-488220.0" y2="44370.0"/> <atom id="METHYLENE-THF-GLU-N-atom17" elementType="C" x2="-433020.0" y2="-16940.0"/> <atom id="METHYLENE-THF-GLU-N-atom18" elementType="O" x2="-410.0" y2="-272140.0"/> <atom id="METHYLENE-THF-GLU-N-atom19" elementType="C" x2="-611960.0" y2="115810.0"/> <atom id="METHYLENE-THF-GLU-N-atom20" elementType="N" x2="-818210.0" y2="44370.0"/> <atom id="METHYLENE-THF-GLU-N-atom21" elementType="N" x2="-570710.0" y2="187260.0"/> <atom id="METHYLENE-THF-GLU-N-atom22" elementType="N" x2="-357650.0" y2="16610.0"/> <atom id="METHYLENE-THF-GLU-N-atom23" elementType="C" x2="142480.0" y2="-107140.0"/> <atom id="METHYLENE-THF-GLU-N-atom24" elementType="R" x2="356820.0" y2="-148390.0"/> <atom id="METHYLENE-THF-GLU-N-atom25" elementType="C" x2="-286200.0" y2="-24640.0"/> <atom id="METHYLENE-THF-GLU-N-atom26" elementType="N" x2="-410.0" y2="-107140.0"/> <atom id="METHYLENE-THF-GLU-N-atom27" elementType="C" x2="71030.0" y2="-148390.0"/> <atom id="METHYLENE-THF-GLU-N-atom28" elementType="C" x2="213930.0" y2="-148390.0"/> <atom id="METHYLENE-THF-GLU-N-atom29" elementType="C" x2="-143310.0" y2="-107140.0"/> <atom id="METHYLENE-THF-GLU-N-atom30" elementType="N" x2="-694460.0" y2="115810.0"/> <atom id="METHYLENE-THF-GLU-N-atom31" elementType="C" x2="-611960.0" y2="-27080.0"/> <atom id="METHYLENE-THF-GLU-N-atom32" elementType="C" x2="-286200.0" y2="-107140.0"/> <atom id="METHYLENE-THF-GLU-N-atom33" elementType="C" x2="-735710.0" y2="44370.0"/> <atom id="METHYLENE-THF-GLU-N-atom34" elementType="O" x2="285370.0" y2="-24640.0"/> </atomArray> <bondArray> <bond id="METHYLENE-THF-GLU-N-bond1" atomRefs="METHYLENE-THF-GLU-N-atom1 METHYLENE-THF-GLU-N-atom11" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond2" atomRefs="METHYLENE-THF-GLU-N-atom1 METHYLENE-THF-GLU-N-atom12" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond3" atomRefs="METHYLENE-THF-GLU-N-atom2 METHYLENE-THF-GLU-N-atom9" order="2"/> <bond id="METHYLENE-THF-GLU-N-bond4" atomRefs="METHYLENE-THF-GLU-N-atom3 METHYLENE-THF-GLU-N-atom16" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond5" atomRefs="METHYLENE-THF-GLU-N-atom3 METHYLENE-THF-GLU-N-atom19" order="2"/> <bond id="METHYLENE-THF-GLU-N-bond6" atomRefs="METHYLENE-THF-GLU-N-atom4 METHYLENE-THF-GLU-N-atom25" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond7" atomRefs="METHYLENE-THF-GLU-N-atom5 METHYLENE-THF-GLU-N-atom29" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond8" atomRefs="METHYLENE-THF-GLU-N-atom6 METHYLENE-THF-GLU-N-atom1" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond9" atomRefs="METHYLENE-THF-GLU-N-atom7 METHYLENE-THF-GLU-N-atom29" order="2"/> <bond id="METHYLENE-THF-GLU-N-bond10" atomRefs="METHYLENE-THF-GLU-N-atom8 METHYLENE-THF-GLU-N-atom5" order="2"/> <bond id="METHYLENE-THF-GLU-N-bond11" atomRefs="METHYLENE-THF-GLU-N-atom9 METHYLENE-THF-GLU-N-atom27" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond12" atomRefs="METHYLENE-THF-GLU-N-atom10 METHYLENE-THF-GLU-N-atom31" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond13" atomRefs="METHYLENE-THF-GLU-N-atom11 METHYLENE-THF-GLU-N-atom22" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond14" atomRefs="METHYLENE-THF-GLU-N-atom13 METHYLENE-THF-GLU-N-atom4" order="2"/> <bond id="METHYLENE-THF-GLU-N-bond15" atomRefs="METHYLENE-THF-GLU-N-atom15 METHYLENE-THF-GLU-N-atom31" order="2"/> <bond id="METHYLENE-THF-GLU-N-bond16" atomRefs="METHYLENE-THF-GLU-N-atom16 METHYLENE-THF-GLU-N-atom1" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond17" atomRefs="METHYLENE-THF-GLU-N-atom17 METHYLENE-THF-GLU-N-atom16" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond18" atomRefs="METHYLENE-THF-GLU-N-atom17 METHYLENE-THF-GLU-N-atom22" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond19" atomRefs="METHYLENE-THF-GLU-N-atom18 METHYLENE-THF-GLU-N-atom9" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond20" atomRefs="METHYLENE-THF-GLU-N-atom19 METHYLENE-THF-GLU-N-atom30" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond21" atomRefs="METHYLENE-THF-GLU-N-atom20 METHYLENE-THF-GLU-N-atom33" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond22" atomRefs="METHYLENE-THF-GLU-N-atom21 METHYLENE-THF-GLU-N-atom6" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond23" atomRefs="METHYLENE-THF-GLU-N-atom21 METHYLENE-THF-GLU-N-atom19" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond24" atomRefs="METHYLENE-THF-GLU-N-atom24 METHYLENE-THF-GLU-N-atom14" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond25" atomRefs="METHYLENE-THF-GLU-N-atom25 METHYLENE-THF-GLU-N-atom22" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond26" atomRefs="METHYLENE-THF-GLU-N-atom25 METHYLENE-THF-GLU-N-atom32" order="2"/> <bond id="METHYLENE-THF-GLU-N-bond27" atomRefs="METHYLENE-THF-GLU-N-atom26 METHYLENE-THF-GLU-N-atom27" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond28" atomRefs="METHYLENE-THF-GLU-N-atom26 METHYLENE-THF-GLU-N-atom5" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond29" atomRefs="METHYLENE-THF-GLU-N-atom34 METHYLENE-THF-GLU-N-atom14" order="2"/> <bond id="METHYLENE-THF-GLU-N-bond30" atomRefs="METHYLENE-THF-GLU-N-atom27 METHYLENE-THF-GLU-N-atom23" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond31" atomRefs="METHYLENE-THF-GLU-N-atom28 METHYLENE-THF-GLU-N-atom14" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond32" atomRefs="METHYLENE-THF-GLU-N-atom28 METHYLENE-THF-GLU-N-atom23" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond33" atomRefs="METHYLENE-THF-GLU-N-atom29 METHYLENE-THF-GLU-N-atom13" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond34" atomRefs="METHYLENE-THF-GLU-N-atom30 METHYLENE-THF-GLU-N-atom33" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond35" atomRefs="METHYLENE-THF-GLU-N-atom31 METHYLENE-THF-GLU-N-atom3" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond36" atomRefs="METHYLENE-THF-GLU-N-atom32 METHYLENE-THF-GLU-N-atom7" order="1"/> <bond id="METHYLENE-THF-GLU-N-bond37" atomRefs="METHYLENE-THF-GLU-N-atom33 METHYLENE-THF-GLU-N-atom10" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C4(N(C1(=CC=C(C=C1)C(NC(CCC(=O)[R])C(O)=O)=O))CN3([CH](CNC2(NC(=NC(C=23)=O)N))4))</string> </molecule> </cml>
<atom id="FORMYL-ISOGLUTAMINE-atom1" elementType="N" x2="4312.0" y2="-1253.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom2" elementType="O" x2="3582.0" y2="0.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom3" elementType="O" x2="730.0" y2="0.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom4" elementType="O" x2="0.0" y2="-1253.0" formalCharge="-1"/> <atom id="FORMYL-ISOGLUTAMINE-atom5" elementType="C" x2="3582.0" y2="-835.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom6" elementType="C" x2="730.0" y2="-835.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom7" elementType="C" x2="1437.0" y2="-1246.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom8" elementType="C" x2="2152.0" y2="-835.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom9" elementType="C" x2="2866.0" y2="-1247.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom10" elementType="N" x2="2866.0" y2="-2073.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom11" elementType="C" x2="2152.0" y2="-2484.0"/> <atom id="FORMYL-ISOGLUTAMINE-atom12" elementType="O" x2="1438.0" y2="-2073.0"/> <bond id="FORMYL-ISOGLUTAMINE-bond1" atomRefs="FORMYL-ISOGLUTAMINE-atom11 FORMYL-ISOGLUTAMINE-atom12" order="2"/> <bond id="FORMYL-ISOGLUTAMINE-bond2" atomRefs="FORMYL-ISOGLUTAMINE-atom10 FORMYL-ISOGLUTAMINE-atom11" order="1"/> <bond id="FORMYL-ISOGLUTAMINE-bond3" atomRefs="FORMYL-ISOGLUTAMINE-atom9 FORMYL-ISOGLUTAMINE-atom10" order="1"/> <bond id="FORMYL-ISOGLUTAMINE-bond4" atomRefs="FORMYL-ISOGLUTAMINE-atom9 FORMYL-ISOGLUTAMINE-atom5" order="1"/> <bond id="FORMYL-ISOGLUTAMINE-bond5" atomRefs="FORMYL-ISOGLUTAMINE-atom8 FORMYL-ISOGLUTAMINE-atom9" order="1"/> <bond id="FORMYL-ISOGLUTAMINE-bond6" atomRefs="FORMYL-ISOGLUTAMINE-atom6 FORMYL-ISOGLUTAMINE-atom7" order="1"/> <bond id="FORMYL-ISOGLUTAMINE-bond7" atomRefs="FORMYL-ISOGLUTAMINE-atom7 FORMYL-ISOGLUTAMINE-atom8" order="1"/> <bond id="FORMYL-ISOGLUTAMINE-bond8" atomRefs="FORMYL-ISOGLUTAMINE-atom4 FORMYL-ISOGLUTAMINE-atom6" order="1"/> <bond id="FORMYL-ISOGLUTAMINE-bond9" atomRefs="FORMYL-ISOGLUTAMINE-atom3 FORMYL-ISOGLUTAMINE-atom6" order="2"/> <bond id="FORMYL-ISOGLUTAMINE-bond10" atomRefs="FORMYL-ISOGLUTAMINE-atom2 FORMYL-ISOGLUTAMINE-atom5" order="2"/> <bond id="FORMYL-ISOGLUTAMINE-bond11" atomRefs="FORMYL-ISOGLUTAMINE-atom1 FORMYL-ISOGLUTAMINE-atom5" order="1"/> <formula concise="H 9 C 6 O 4 N 2"/> 173.148 C(NC(CCC(=O)[O-])C(N)=O)=O
<cml> <molecule id="Alpha-D-Mannosides" title="an alpha-D-mannoside" formalCharge="0"> <atomArray> <atom id="Alpha-D-Mannosides-atom1" elementType="O" x2="-9664.0" y2="-3978.0"/> <atom id="Alpha-D-Mannosides-atom2" elementType="C" x2="-10379.0" y2="-3565.0"/> <atom id="Alpha-D-Mannosides-atom3" elementType="C" x2="-10379.0" y2="-2740.0"/> <atom id="Alpha-D-Mannosides-atom4" elementType="C" x2="-9664.0" y2="-2328.0"/> <atom id="Alpha-D-Mannosides-atom5" elementType="C" x2="-8950.0" y2="-2740.0"/> <atom id="Alpha-D-Mannosides-atom6" elementType="C" x2="-8950.0" y2="-3565.0"/> <atom id="Alpha-D-Mannosides-atom7" elementType="O" x2="-8235.0" y2="-3978.0"/> <atom id="Alpha-D-Mannosides-atom8" elementType="O" x2="-8235.0" y2="-2328.0"/> <atom id="Alpha-D-Mannosides-atom9" elementType="O" x2="-9664.0" y2="-1503.0"/> <atom id="Alpha-D-Mannosides-atom10" elementType="O" x2="-11093.0" y2="-2328.0"/> <atom id="Alpha-D-Mannosides-atom11" elementType="C" x2="-11093.0" y2="-3978.0"/> <atom id="Alpha-D-Mannosides-atom12" elementType="O" x2="-11890.0" y2="-3764.0"/> <atom id="Alpha-D-Mannosides-atom13" elementType="R" x2="-7521.0" y2="-3565.0"/> </atomArray> <bondArray> <bond id="Alpha-D-Mannosides-bond1" atomRefs="Alpha-D-Mannosides-atom1 Alpha-D-Mannosides-atom2" order="1"/> <bond id="Alpha-D-Mannosides-bond2" atomRefs="Alpha-D-Mannosides-atom2 Alpha-D-Mannosides-atom3" order="1"/> <bond id="Alpha-D-Mannosides-bond3" atomRefs="Alpha-D-Mannosides-atom3 Alpha-D-Mannosides-atom4" order="1"/> <bond id="Alpha-D-Mannosides-bond4" atomRefs="Alpha-D-Mannosides-atom4 Alpha-D-Mannosides-atom5" order="1"/> <bond id="Alpha-D-Mannosides-bond5" atomRefs="Alpha-D-Mannosides-atom5 Alpha-D-Mannosides-atom6" order="1"/> <bond id="Alpha-D-Mannosides-bond6" atomRefs="Alpha-D-Mannosides-atom1 Alpha-D-Mannosides-atom6" order="1"/> <bond id="Alpha-D-Mannosides-bond7" atomRefs="Alpha-D-Mannosides-atom6 Alpha-D-Mannosides-atom7" order="1"/> <bond id="Alpha-D-Mannosides-bond8" atomRefs="Alpha-D-Mannosides-atom5 Alpha-D-Mannosides-atom8" order="1"/> <bond id="Alpha-D-Mannosides-bond9" atomRefs="Alpha-D-Mannosides-atom4 Alpha-D-Mannosides-atom9" order="1"/> <bond id="Alpha-D-Mannosides-bond10" atomRefs="Alpha-D-Mannosides-atom3 Alpha-D-Mannosides-atom10" order="1"/> <bond id="Alpha-D-Mannosides-bond11" atomRefs="Alpha-D-Mannosides-atom2 Alpha-D-Mannosides-atom11" order="1"/> <bond id="Alpha-D-Mannosides-bond12" atomRefs="Alpha-D-Mannosides-atom11 Alpha-D-Mannosides-atom12" order="1"/> <bond id="Alpha-D-Mannosides-bond13" atomRefs="Alpha-D-Mannosides-atom7 Alpha-D-Mannosides-atom13" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O)C(O)C(O)C(O[R])O1)</string> </molecule> </cml>
<cml> <molecule id="Heparan-NAc-Glc" title="[heparan sulfate]-N-acetyl-alpha-D-glucosamine" formalCharge="0" dictRef="dictHeparan-NAc-Glc"> <atomArray> <atom id="Heparan-NAc-Glc-atom1" elementType="O" x2="-25929.0" y2="-10607.0"/> <atom id="Heparan-NAc-Glc-atom2" elementType="C" x2="-33073.0" y2="-6482.0"/> <atom id="Heparan-NAc-Glc-atom3" elementType="C" x2="-33073.0" y2="1768.0"/> <atom id="Heparan-NAc-Glc-atom4" elementType="C" x2="-25929.0" y2="5893.0"/> <atom id="Heparan-NAc-Glc-atom5" elementType="C" x2="-18784.0" y2="1768.0"/> <atom id="Heparan-NAc-Glc-atom6" elementType="C" x2="-18784.0" y2="-6482.0"/> <atom id="Heparan-NAc-Glc-atom7" elementType="O" x2="-11639.0" y2="-10607.0"/> <atom id="Heparan-NAc-Glc-atom8" elementType="N" x2="-12950.0" y2="7602.0"/> <atom id="Heparan-NAc-Glc-atom9" elementType="O" x2="-25929.0" y2="14143.0"/> <atom id="Heparan-NAc-Glc-atom10" elementType="O" x2="-40218.0" y2="5893.0"/> <atom id="Heparan-NAc-Glc-atom11" elementType="C" x2="-38907.0" y2="-12316.0"/> <atom id="Heparan-NAc-Glc-atom12" elementType="O" x2="-46052.0" y2="-8191.0"/> <atom id="Heparan-NAc-Glc-atom13" elementType="R1" x2="-11639.0" y2="-18857.0"/> <atom id="Heparan-NAc-Glc-atom14" elementType="R2" x2="-40218.0" y2="14143.0"/> <atom id="Heparan-NAc-Glc-atom15" elementType="C" x2="-12950.0" y2="15852.0"/> <atom id="Heparan-NAc-Glc-atom16" elementType="O" x2="-20095.0" y2="19977.0"/> <atom id="Heparan-NAc-Glc-atom17" elementType="C" x2="-5805.0" y2="19977.0"/> </atomArray> <bondArray> <bond id="Heparan-NAc-Glc-bond1" atomRefs="Heparan-NAc-Glc-atom1 Heparan-NAc-Glc-atom2" order="1"/> <bond id="Heparan-NAc-Glc-bond2" atomRefs="Heparan-NAc-Glc-atom2 Heparan-NAc-Glc-atom3" order="1"/> <bond id="Heparan-NAc-Glc-bond3" atomRefs="Heparan-NAc-Glc-atom3 Heparan-NAc-Glc-atom4" order="1"/> <bond id="Heparan-NAc-Glc-bond4" atomRefs="Heparan-NAc-Glc-atom4 Heparan-NAc-Glc-atom5" order="1"/> <bond id="Heparan-NAc-Glc-bond5" atomRefs="Heparan-NAc-Glc-atom5 Heparan-NAc-Glc-atom6" order="1"/> <bond id="Heparan-NAc-Glc-bond6" atomRefs="Heparan-NAc-Glc-atom1 Heparan-NAc-Glc-atom6" order="1"/> <bond id="Heparan-NAc-Glc-bond7" atomRefs="Heparan-NAc-Glc-atom6 Heparan-NAc-Glc-atom7" order="1"/> <bond id="Heparan-NAc-Glc-bond8" atomRefs="Heparan-NAc-Glc-atom5 Heparan-NAc-Glc-atom8" order="1"/> <bond id="Heparan-NAc-Glc-bond9" atomRefs="Heparan-NAc-Glc-atom4 Heparan-NAc-Glc-atom9" order="1"/> <bond id="Heparan-NAc-Glc-bond10" atomRefs="Heparan-NAc-Glc-atom3 Heparan-NAc-Glc-atom10" order="1"/> <bond id="Heparan-NAc-Glc-bond11" atomRefs="Heparan-NAc-Glc-atom2 Heparan-NAc-Glc-atom11" order="1"/> <bond id="Heparan-NAc-Glc-bond12" atomRefs="Heparan-NAc-Glc-atom11 Heparan-NAc-Glc-atom12" order="1"/> <bond id="Heparan-NAc-Glc-bond13" atomRefs="Heparan-NAc-Glc-atom7 Heparan-NAc-Glc-atom13" order="1"/> <bond id="Heparan-NAc-Glc-bond14" atomRefs="Heparan-NAc-Glc-atom10 Heparan-NAc-Glc-atom14" order="1"/> <bond id="Heparan-NAc-Glc-bond15" atomRefs="Heparan-NAc-Glc-atom8 Heparan-NAc-Glc-atom15" order="1"/> <bond id="Heparan-NAc-Glc-bond16" atomRefs="Heparan-NAc-Glc-atom15 Heparan-NAc-Glc-atom16" order="2"/> <bond id="Heparan-NAc-Glc-bond17" atomRefs="Heparan-NAc-Glc-atom15 Heparan-NAc-Glc-atom17" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O[R2])C(O)C(NC(C)=O)C(O[R1])O1)</string> </molecule> </cml>
<cml> <molecule id="Catechloamines" title="a catecholamine" formalCharge="0" dictRef="dictCatechloamines"> <atomArray> <atom id="Catechloamines-atom1" elementType="C" x2="-20920.0" y2="-24161.0"/> <atom id="Catechloamines-atom2" elementType="C" x2="-28064.0" y2="-20036.0"/> <atom id="Catechloamines-atom3" elementType="C" x2="-28064.0" y2="-11786.0"/> <atom id="Catechloamines-atom4" elementType="C" x2="-20920.0" y2="-7661.0"/> <atom id="Catechloamines-atom5" elementType="C" x2="-13775.0" y2="-11786.0"/> <atom id="Catechloamines-atom6" elementType="C" x2="-13775.0" y2="-20036.0"/> <atom id="Catechloamines-atom7" elementType="C" x2="-6630.0" y2="-24161.0"/> <atom id="Catechloamines-atom8" elementType="C" x2="514.0" y2="-20036.0"/> <atom id="Catechloamines-atom9" elementType="N" x2="514.0" y2="-11786.0"/> <atom id="Catechloamines-atom10" elementType="R2" x2="7659.0" y2="-7661.0"/> <atom id="Catechloamines-atom11" elementType="O" x2="-36033.0" y2="-22171.0"/> <atom id="Catechloamines-atom12" elementType="O" x2="-35209.0" y2="-7661.0"/> <atom id="Catechloamines-atom13" elementType="R1" x2="-6630.0" y2="-32411.0"/> </atomArray> <bondArray> <bond id="Catechloamines-bond1" atomRefs="Catechloamines-atom1 Catechloamines-atom2" order="2"/> <bond id="Catechloamines-bond2" atomRefs="Catechloamines-atom2 Catechloamines-atom3" order="1"/> <bond id="Catechloamines-bond3" atomRefs="Catechloamines-atom3 Catechloamines-atom4" order="2"/> <bond id="Catechloamines-bond4" atomRefs="Catechloamines-atom4 Catechloamines-atom5" order="1"/> <bond id="Catechloamines-bond5" atomRefs="Catechloamines-atom5 Catechloamines-atom6" order="2"/> <bond id="Catechloamines-bond6" atomRefs="Catechloamines-atom1 Catechloamines-atom6" order="1"/> <bond id="Catechloamines-bond7" atomRefs="Catechloamines-atom6 Catechloamines-atom7" order="1"/> <bond id="Catechloamines-bond8" atomRefs="Catechloamines-atom7 Catechloamines-atom8" order="1"/> <bond id="Catechloamines-bond9" atomRefs="Catechloamines-atom8 Catechloamines-atom9" order="1"/> <bond id="Catechloamines-bond10" atomRefs="Catechloamines-atom9 Catechloamines-atom10" order="1"/> <bond id="Catechloamines-bond11" atomRefs="Catechloamines-atom2 Catechloamines-atom11" order="1"/> <bond id="Catechloamines-bond12" atomRefs="Catechloamines-atom3 Catechloamines-atom12" order="1"/> <bond id="Catechloamines-bond13" atomRefs="Catechloamines-atom7 Catechloamines-atom13" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(N[R2])C([R1])C1(C=C(O)C(O)=CC=1)</string> </molecule> </cml>
<atom id="SPERMINE-atom1" elementType="C" x2="2536.0" y2="-4690.0"/> <atom id="SPERMINE-atom2" elementType="C" x2="3972.0" y2="-4690.0"/> <atom id="SPERMINE-atom3" elementType="C" x2="-367.0" y2="-4690.0"/> <atom id="SPERMINE-atom4" elementType="N" x2="-1818.0" y2="-4690.0" formalCharge="1"/> <atom id="SPERMINE-atom5" elementType="C" x2="-3270.0" y2="-4690.0"/> <atom id="SPERMINE-atom6" elementType="N" x2="4690.0" y2="-4284.0" formalCharge="1"/> <atom id="SPERMINE-atom7" elementType="N" x2="1803.0" y2="-4284.0" formalCharge="1"/> <atom id="SPERMINE-atom8" elementType="C" x2="-4004.0" y2="-4284.0"/> <atom id="SPERMINE-atom9" elementType="C" x2="351.0" y2="-4284.0"/> <atom id="SPERMINE-atom10" elementType="C" x2="-2552.0" y2="-4284.0"/> <atom id="SPERMINE-atom11" elementType="N" x2="-4706.0" y2="-4706.0" formalCharge="1"/> <atom id="SPERMINE-atom12" elementType="C" x2="-1100.0" y2="-4284.0"/> <atom id="SPERMINE-atom13" elementType="C" x2="1069.0" y2="-4690.0"/> <atom id="SPERMINE-atom14" elementType="C" x2="3254.0" y2="-4284.0"/> <bond id="SPERMINE-bond1" atomRefs="SPERMINE-atom14 SPERMINE-atom1" order="1"/> <bond id="SPERMINE-bond2" atomRefs="SPERMINE-atom13 SPERMINE-atom9" order="1"/> <bond id="SPERMINE-bond3" atomRefs="SPERMINE-atom12 SPERMINE-atom4" order="1"/> <bond id="SPERMINE-bond4" atomRefs="SPERMINE-atom11 SPERMINE-atom8" order="1"/> <bond id="SPERMINE-bond5" atomRefs="SPERMINE-atom10 SPERMINE-atom4" order="1"/> <bond id="SPERMINE-bond6" atomRefs="SPERMINE-atom9 SPERMINE-atom3" order="1"/> <bond id="SPERMINE-bond7" atomRefs="SPERMINE-atom8 SPERMINE-atom5" order="1"/> <bond id="SPERMINE-bond8" atomRefs="SPERMINE-atom7 SPERMINE-atom13" order="1"/> <bond id="SPERMINE-bond9" atomRefs="SPERMINE-atom6 SPERMINE-atom2" order="1"/> <bond id="SPERMINE-bond10" atomRefs="SPERMINE-atom5 SPERMINE-atom10" order="1"/> <bond id="SPERMINE-bond11" atomRefs="SPERMINE-atom3 SPERMINE-atom12" order="1"/> <bond id="SPERMINE-bond12" atomRefs="SPERMINE-atom2 SPERMINE-atom14" order="1"/> <bond id="SPERMINE-bond13" atomRefs="SPERMINE-atom1 SPERMINE-atom7" order="1"/> <formula concise="H 30 N 4 C 10"/> 206.374 C([N+]CCCC[N+]CCC[N+])CC[N+] N,N'-Bis(3-aminopropyl)-1,4-butane-diamine
<atom id="MALTOPENTAOSE-atom1" elementType="C" x2="-12770.0" y2="-17563.0"/> <atom id="MALTOPENTAOSE-atom2" elementType="C" x2="-12770.0" y2="-9312.0"/> <atom id="MALTOPENTAOSE-atom3" elementType="C" x2="-5625.0" y2="-5187.0"/> <atom id="MALTOPENTAOSE-atom4" elementType="C" x2="1520.0" y2="-9312.0"/> <atom id="MALTOPENTAOSE-atom5" elementType="C" x2="1520.0" y2="-17563.0"/> <atom id="MALTOPENTAOSE-atom6" elementType="C" x2="-19914.0" y2="-21688.0"/> <atom id="MALTOPENTAOSE-atom7" elementType="O" x2="-5625.0" y2="-21688.0"/> <atom id="MALTOPENTAOSE-atom8" elementType="O" x2="-19914.0" y2="-29938.0"/> <atom id="MALTOPENTAOSE-atom9" elementType="O" x2="-5625.0" y2="3063.0"/> <atom id="MALTOPENTAOSE-atom10" elementType="O" x2="8664.0" y2="-5187.0"/> <atom id="MALTOPENTAOSE-atom11" elementType="O" x2="-19914.0" y2="-5187.0"/> <atom id="MALTOPENTAOSE-atom12" elementType="C" x2="-41347.0" y2="-1062.0"/> <atom id="MALTOPENTAOSE-atom13" elementType="C" x2="-41347.0" y2="7189.0"/> <atom id="MALTOPENTAOSE-atom14" elementType="C" x2="-34203.0" y2="11313.0"/> <atom id="MALTOPENTAOSE-atom15" elementType="C" x2="-27058.0" y2="7189.0"/> <atom id="MALTOPENTAOSE-atom16" elementType="C" x2="-27058.0" y2="-1062.0"/> <atom id="MALTOPENTAOSE-atom17" elementType="C" x2="-48491.0" y2="-5187.0"/> <atom id="MALTOPENTAOSE-atom18" elementType="O" x2="-34203.0" y2="-5187.0"/> <atom id="MALTOPENTAOSE-atom19" elementType="O" x2="-48491.0" y2="-13437.0"/> <atom id="MALTOPENTAOSE-atom20" elementType="O" x2="-34203.0" y2="19563.0"/> <atom id="MALTOPENTAOSE-atom21" elementType="O" x2="-19914.0" y2="11313.0"/> <atom id="MALTOPENTAOSE-atom22" elementType="O" x2="-48491.0" y2="11313.0"/> <atom id="MALTOPENTAOSE-atom23" elementType="C" x2="-69924.0" y2="15438.0"/> <atom id="MALTOPENTAOSE-atom24" elementType="C" x2="-69924.0" y2="23689.0"/> <atom id="MALTOPENTAOSE-atom25" elementType="C" x2="-62780.0" y2="27814.0"/> <atom id="MALTOPENTAOSE-atom26" elementType="C" x2="-55635.0" y2="23689.0"/> <atom id="MALTOPENTAOSE-atom27" elementType="C" x2="-55635.0" y2="15438.0"/> <atom id="MALTOPENTAOSE-atom28" elementType="C" x2="-77068.0" y2="11313.0"/> <atom id="MALTOPENTAOSE-atom29" elementType="O" x2="-62780.0" y2="11313.0"/> <atom id="MALTOPENTAOSE-atom30" elementType="O" x2="-77068.0" y2="3064.0"/> <atom id="MALTOPENTAOSE-atom31" elementType="O" x2="-77068.0" y2="27814.0"/> <atom id="MALTOPENTAOSE-atom32" elementType="O" x2="-62780.0" y2="36064.0"/> <atom id="MALTOPENTAOSE-atom33" elementType="O" x2="-48491.0" y2="27814.0"/> <atom id="MALTOPENTAOSE-atom34" elementType="O" x2="8664.0" y2="-21688.0"/> <atom id="MALTOPENTAOSE-atom35" elementType="C" x2="15808.0" y2="-34064.0"/> <atom id="MALTOPENTAOSE-atom36" elementType="C" x2="15808.0" y2="-25813.0"/> <atom id="MALTOPENTAOSE-atom37" elementType="C" x2="22953.0" y2="-21688.0"/> <atom id="MALTOPENTAOSE-atom38" elementType="C" x2="30097.0" y2="-25813.0"/> <atom id="MALTOPENTAOSE-atom39" elementType="C" x2="30097.0" y2="-34064.0"/> <atom id="MALTOPENTAOSE-atom40" elementType="C" x2="8664.0" y2="-38188.0"/> <atom id="MALTOPENTAOSE-atom41" elementType="O" x2="22953.0" y2="-38188.0"/> <atom id="MALTOPENTAOSE-atom42" elementType="O" x2="8664.0" y2="-46438.0"/> <atom id="MALTOPENTAOSE-atom43" elementType="O" x2="22953.0" y2="-13438.0"/> <atom id="MALTOPENTAOSE-atom44" elementType="O" x2="37241.0" y2="-21688.0"/> <atom id="MALTOPENTAOSE-atom45" elementType="O" x2="37241.0" y2="-38188.0"/> <atom id="MALTOPENTAOSE-atom46" elementType="C" x2="44385.0" y2="-50564.0"/> <atom id="MALTOPENTAOSE-atom47" elementType="C" x2="44385.0" y2="-42313.0"/> <atom id="MALTOPENTAOSE-atom48" elementType="C" x2="51530.0" y2="-38188.0"/> <atom id="MALTOPENTAOSE-atom49" elementType="C" x2="58674.0" y2="-42313.0"/> <atom id="MALTOPENTAOSE-atom50" elementType="C" x2="58674.0" y2="-50564.0"/> <atom id="MALTOPENTAOSE-atom51" elementType="C" x2="37241.0" y2="-54689.0"/> <atom id="MALTOPENTAOSE-atom52" elementType="O" x2="51530.0" y2="-54689.0"/> <atom id="MALTOPENTAOSE-atom53" elementType="O" x2="37241.0" y2="-62939.0"/> <atom id="MALTOPENTAOSE-atom54" elementType="O" x2="51530.0" y2="-29939.0"/> <atom id="MALTOPENTAOSE-atom55" elementType="O" x2="65818.0" y2="-54689.0"/> <atom id="MALTOPENTAOSE-atom56" elementType="O" x2="65818.0" y2="-38188.0"/> <bond id="MALTOPENTAOSE-bond1" atomRefs="MALTOPENTAOSE-atom51 MALTOPENTAOSE-atom53" order="1"/> <bond id="MALTOPENTAOSE-bond2" atomRefs="MALTOPENTAOSE-atom50 MALTOPENTAOSE-atom55" order="1"/> <bond id="MALTOPENTAOSE-bond3" atomRefs="MALTOPENTAOSE-atom52 MALTOPENTAOSE-atom50" order="1"/> <bond id="MALTOPENTAOSE-bond4" atomRefs="MALTOPENTAOSE-atom49 MALTOPENTAOSE-atom56" order="1"/> <bond id="MALTOPENTAOSE-bond5" atomRefs="MALTOPENTAOSE-atom49 MALTOPENTAOSE-atom50" order="1"/> <bond id="MALTOPENTAOSE-bond6" atomRefs="MALTOPENTAOSE-atom48 MALTOPENTAOSE-atom54" order="1"/> <bond id="MALTOPENTAOSE-bond7" atomRefs="MALTOPENTAOSE-atom48 MALTOPENTAOSE-atom49" order="1"/> <bond id="MALTOPENTAOSE-bond8" atomRefs="MALTOPENTAOSE-atom47 MALTOPENTAOSE-atom48" order="1"/> <bond id="MALTOPENTAOSE-bond9" atomRefs="MALTOPENTAOSE-atom46 MALTOPENTAOSE-atom51" order="1"/> <bond id="MALTOPENTAOSE-bond10" atomRefs="MALTOPENTAOSE-atom46 MALTOPENTAOSE-atom47" order="1"/> <bond id="MALTOPENTAOSE-bond11" atomRefs="MALTOPENTAOSE-atom52 MALTOPENTAOSE-atom46" order="1"/> <bond id="MALTOPENTAOSE-bond12" atomRefs="MALTOPENTAOSE-atom47 MALTOPENTAOSE-atom45" order="1"/> <bond id="MALTOPENTAOSE-bond13" atomRefs="MALTOPENTAOSE-atom40 MALTOPENTAOSE-atom42" order="1"/> <bond id="MALTOPENTAOSE-bond14" atomRefs="MALTOPENTAOSE-atom39 MALTOPENTAOSE-atom45" order="1"/> <bond id="MALTOPENTAOSE-bond15" atomRefs="MALTOPENTAOSE-atom41 MALTOPENTAOSE-atom39" order="1"/> <bond id="MALTOPENTAOSE-bond16" atomRefs="MALTOPENTAOSE-atom38 MALTOPENTAOSE-atom44" order="1"/> <bond id="MALTOPENTAOSE-bond17" atomRefs="MALTOPENTAOSE-atom38 MALTOPENTAOSE-atom39" order="1"/> <bond id="MALTOPENTAOSE-bond18" atomRefs="MALTOPENTAOSE-atom37 MALTOPENTAOSE-atom43" order="1"/> <bond id="MALTOPENTAOSE-bond19" atomRefs="MALTOPENTAOSE-atom37 MALTOPENTAOSE-atom38" order="1"/> <bond id="MALTOPENTAOSE-bond20" atomRefs="MALTOPENTAOSE-atom36 MALTOPENTAOSE-atom37" order="1"/> <bond id="MALTOPENTAOSE-bond21" atomRefs="MALTOPENTAOSE-atom35 MALTOPENTAOSE-atom40" order="1"/> <bond id="MALTOPENTAOSE-bond22" atomRefs="MALTOPENTAOSE-atom35 MALTOPENTAOSE-atom36" order="1"/> <bond id="MALTOPENTAOSE-bond23" atomRefs="MALTOPENTAOSE-atom41 MALTOPENTAOSE-atom35" order="1"/> <bond id="MALTOPENTAOSE-bond24" atomRefs="MALTOPENTAOSE-atom36 MALTOPENTAOSE-atom34" order="1"/> <bond id="MALTOPENTAOSE-bond25" atomRefs="MALTOPENTAOSE-atom28 MALTOPENTAOSE-atom30" order="1"/> <bond id="MALTOPENTAOSE-bond26" atomRefs="MALTOPENTAOSE-atom29 MALTOPENTAOSE-atom27" order="1"/> <bond id="MALTOPENTAOSE-bond27" atomRefs="MALTOPENTAOSE-atom26 MALTOPENTAOSE-atom33" order="1"/> <bond id="MALTOPENTAOSE-bond28" atomRefs="MALTOPENTAOSE-atom26 MALTOPENTAOSE-atom27" order="1"/> <bond id="MALTOPENTAOSE-bond29" atomRefs="MALTOPENTAOSE-atom25 MALTOPENTAOSE-atom32" order="1"/> <bond id="MALTOPENTAOSE-bond30" atomRefs="MALTOPENTAOSE-atom25 MALTOPENTAOSE-atom26" order="1"/> <bond id="MALTOPENTAOSE-bond31" atomRefs="MALTOPENTAOSE-atom24 MALTOPENTAOSE-atom31" order="1"/> <bond id="MALTOPENTAOSE-bond32" atomRefs="MALTOPENTAOSE-atom24 MALTOPENTAOSE-atom25" order="1"/> <bond id="MALTOPENTAOSE-bond33" atomRefs="MALTOPENTAOSE-atom23 MALTOPENTAOSE-atom28" order="1"/> <bond id="MALTOPENTAOSE-bond34" atomRefs="MALTOPENTAOSE-atom23 MALTOPENTAOSE-atom24" order="1"/> <bond id="MALTOPENTAOSE-bond35" atomRefs="MALTOPENTAOSE-atom29 MALTOPENTAOSE-atom23" order="1"/> <bond id="MALTOPENTAOSE-bond36" atomRefs="MALTOPENTAOSE-atom27 MALTOPENTAOSE-atom22" order="1"/> <bond id="MALTOPENTAOSE-bond37" atomRefs="MALTOPENTAOSE-atom17 MALTOPENTAOSE-atom19" order="1"/> <bond id="MALTOPENTAOSE-bond38" atomRefs="MALTOPENTAOSE-atom18 MALTOPENTAOSE-atom16" order="1"/> <bond id="MALTOPENTAOSE-bond39" atomRefs="MALTOPENTAOSE-atom15 MALTOPENTAOSE-atom21" order="1"/> <bond id="MALTOPENTAOSE-bond40" atomRefs="MALTOPENTAOSE-atom15 MALTOPENTAOSE-atom16" order="1"/> <bond id="MALTOPENTAOSE-bond41" atomRefs="MALTOPENTAOSE-atom14 MALTOPENTAOSE-atom20" order="1"/> <bond id="MALTOPENTAOSE-bond42" atomRefs="MALTOPENTAOSE-atom14 MALTOPENTAOSE-atom15" order="1"/> <bond id="MALTOPENTAOSE-bond43" atomRefs="MALTOPENTAOSE-atom13 MALTOPENTAOSE-atom22" order="1"/> <bond id="MALTOPENTAOSE-bond44" atomRefs="MALTOPENTAOSE-atom13 MALTOPENTAOSE-atom14" order="1"/> <bond id="MALTOPENTAOSE-bond45" atomRefs="MALTOPENTAOSE-atom12 MALTOPENTAOSE-atom17" order="1"/> <bond id="MALTOPENTAOSE-bond46" atomRefs="MALTOPENTAOSE-atom12 MALTOPENTAOSE-atom13" order="1"/> <bond id="MALTOPENTAOSE-bond47" atomRefs="MALTOPENTAOSE-atom18 MALTOPENTAOSE-atom12" order="1"/> <bond id="MALTOPENTAOSE-bond48" atomRefs="MALTOPENTAOSE-atom16 MALTOPENTAOSE-atom11" order="1"/> <bond id="MALTOPENTAOSE-bond49" atomRefs="MALTOPENTAOSE-atom6 MALTOPENTAOSE-atom8" order="1"/> <bond id="MALTOPENTAOSE-bond50" atomRefs="MALTOPENTAOSE-atom1 MALTOPENTAOSE-atom6" order="1"/> <bond id="MALTOPENTAOSE-bond51" atomRefs="MALTOPENTAOSE-atom2 MALTOPENTAOSE-atom11" order="1"/> <bond id="MALTOPENTAOSE-bond52" atomRefs="MALTOPENTAOSE-atom3 MALTOPENTAOSE-atom9" order="1"/> <bond id="MALTOPENTAOSE-bond53" atomRefs="MALTOPENTAOSE-atom4 MALTOPENTAOSE-atom10" order="1"/> <bond id="MALTOPENTAOSE-bond54" atomRefs="MALTOPENTAOSE-atom5 MALTOPENTAOSE-atom34" order="1"/> <bond id="MALTOPENTAOSE-bond55" atomRefs="MALTOPENTAOSE-atom4 MALTOPENTAOSE-atom5" order="1"/> <bond id="MALTOPENTAOSE-bond56" atomRefs="MALTOPENTAOSE-atom3 MALTOPENTAOSE-atom4" order="1"/> <bond id="MALTOPENTAOSE-bond57" atomRefs="MALTOPENTAOSE-atom2 MALTOPENTAOSE-atom3" order="1"/> <bond id="MALTOPENTAOSE-bond58" atomRefs="MALTOPENTAOSE-atom1 MALTOPENTAOSE-atom2" order="1"/> <bond id="MALTOPENTAOSE-bond59" atomRefs="MALTOPENTAOSE-atom7 MALTOPENTAOSE-atom5" order="1"/> <bond id="MALTOPENTAOSE-bond60" atomRefs="MALTOPENTAOSE-atom7 MALTOPENTAOSE-atom1" order="1"/> <formula concise="H 52 O 26 C 30"/> 828.725 C(C1(OC(C(C(C1OC2(C(C(C(C(O2)CO)OC3(C(C(C(C(O3)CO)O)O)O))O)O))O)O)OC4(C(OC(C(C4O)O)OC5(C(OC(C(C5O)O)O)CO))CO)))O
4)-beta-D-xylan oligosaccharide" formalCharge="0"> <atom id="1-4-D-xylooligosaccharides-atom1" elementType="O" x2="-1462900.0" y2="2474600.0"/> <atom id="1-4-D-xylooligosaccharides-atom2" elementType="C" x2="-740100.0" y2="2076800.0"/> <atom id="1-4-D-xylooligosaccharides-atom3" elementType="C" x2="-723300.0" y2="1252000.0"/> <atom id="1-4-D-xylooligosaccharides-atom4" elementType="C" x2="705300.0" y2="1281100.0"/> <atom id="1-4-D-xylooligosaccharides-atom5" elementType="C" x2="688500.0" y2="2106100.0"/> <atom id="1-4-D-xylooligosaccharides-atom6" elementType="O" x2="-500.0" y2="854100.0"/> <atom id="1-4-D-xylooligosaccharides-atom7" elementType="C" x2="-34200.0" y2="2503800.0"/> <atom id="1-4-D-xylooligosaccharides-atom8" elementType="O" x2="1394300.0" y2="2533000.0"/> <atom id="1-4-D-xylooligosaccharides-atom9" elementType="O" x2="-51200.0" y2="3328500.0"/> <atom id="1-4-D-xylooligosaccharides-atom10" elementType="O" x2="1419800.0" y2="868600.0"/> <atom id="1-4-D-xylooligosaccharides-atom11" elementType="C" x2="-3622700.0" y2="1266400.0"/> <atom id="1-4-D-xylooligosaccharides-atom12" elementType="C" x2="-3605900.0" y2="2091200.0"/> <atom id="1-4-D-xylooligosaccharides-atom13" elementType="O" x2="-4345500.0" y2="868600.0"/> <atom id="1-4-D-xylooligosaccharides-atom14" elementType="C" x2="-2177300.0" y2="2062100.0"/> <atom id="1-4-D-xylooligosaccharides-atom15" elementType="C" x2="-2194100.0" y2="1237100.0"/> <atom id="1-4-D-xylooligosaccharides-atom16" elementType="O" x2="-2883100.0" y2="2489100.0"/> <atom id="1-4-D-xylooligosaccharides-atom17" elementType="C" x2="-2916800.0" y2="839400.0"/> <atom id="1-4-D-xylooligosaccharides-atom18" elementType="O" x2="-1488400.0" y2="810200.0"/> <atom id="1-4-D-xylooligosaccharides-atom19" elementType="O" x2="-2933800.0" y2="14700.0"/> <atom id="1-4-D-xylooligosaccharides-atom20" elementType="O" x2="4302400.0" y2="2474600.0"/> <atom id="1-4-D-xylooligosaccharides-atom21" elementType="C" x2="5025100.0" y2="2076800.0"/> <atom id="1-4-D-xylooligosaccharides-atom22" elementType="C" x2="5041900.0" y2="1252000.0"/> <atom id="1-4-D-xylooligosaccharides-atom23" elementType="C" x2="6470500.0" y2="1281100.0"/> <atom id="1-4-D-xylooligosaccharides-atom24" elementType="C" x2="6453700.0" y2="2106100.0"/> <atom id="1-4-D-xylooligosaccharides-atom25" elementType="O" x2="5764700.0" y2="854100.0"/> <atom id="1-4-D-xylooligosaccharides-atom26" elementType="C" x2="5731000.0" y2="2503800.0"/> <atom id="1-4-D-xylooligosaccharides-atom27" elementType="O" x2="7159500.0" y2="2533000.0"/> <atom id="1-4-D-xylooligosaccharides-atom28" elementType="O" x2="5714000.0" y2="3328500.0"/> <atom id="1-4-D-xylooligosaccharides-atom29" elementType="O" x2="7185000.0" y2="868600.0"/> <atom id="1-4-D-xylooligosaccharides-atom30" elementType="C" x2="2142500.0" y2="1266400.0"/> <atom id="1-4-D-xylooligosaccharides-atom31" elementType="C" x2="2159300.0" y2="2091200.0"/> <atom id="1-4-D-xylooligosaccharides-atom32" elementType="C" x2="3587900.0" y2="2062100.0"/> <atom id="1-4-D-xylooligosaccharides-atom33" elementType="C" x2="3571100.0" y2="1237100.0"/> <atom id="1-4-D-xylooligosaccharides-atom34" elementType="O" x2="2882100.0" y2="2489100.0"/> <atom id="1-4-D-xylooligosaccharides-atom35" elementType="C" x2="2848400.0" y2="839400.0"/> <atom id="1-4-D-xylooligosaccharides-atom36" elementType="O" x2="4276900.0" y2="810200.0"/> <atom id="1-4-D-xylooligosaccharides-atom37" elementType="O" x2="2831400.0" y2="14700.0"/> <bond id="1-4-D-xylooligosaccharides-bond1" atomRefs="1-4-D-xylooligosaccharides-atom2 1-4-D-xylooligosaccharides-atom1" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond2" atomRefs="1-4-D-xylooligosaccharides-atom7 1-4-D-xylooligosaccharides-atom2" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond3" atomRefs="1-4-D-xylooligosaccharides-atom3 1-4-D-xylooligosaccharides-atom2" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond4" atomRefs="1-4-D-xylooligosaccharides-atom6 1-4-D-xylooligosaccharides-atom3" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond5" atomRefs="1-4-D-xylooligosaccharides-atom4 1-4-D-xylooligosaccharides-atom5" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond6" atomRefs="1-4-D-xylooligosaccharides-atom4 1-4-D-xylooligosaccharides-atom6" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond7" atomRefs="1-4-D-xylooligosaccharides-atom5 1-4-D-xylooligosaccharides-atom7" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond8" atomRefs="1-4-D-xylooligosaccharides-atom5 1-4-D-xylooligosaccharides-atom8" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond9" atomRefs="1-4-D-xylooligosaccharides-atom7 1-4-D-xylooligosaccharides-atom9" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond10" atomRefs="1-4-D-xylooligosaccharides-atom4 1-4-D-xylooligosaccharides-atom10" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond11" atomRefs="1-4-D-xylooligosaccharides-atom14 1-4-D-xylooligosaccharides-atom1" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond12" atomRefs="1-4-D-xylooligosaccharides-atom17 1-4-D-xylooligosaccharides-atom11" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond13" atomRefs="1-4-D-xylooligosaccharides-atom12 1-4-D-xylooligosaccharides-atom11" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond14" atomRefs="1-4-D-xylooligosaccharides-atom11 1-4-D-xylooligosaccharides-atom13" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond15" atomRefs="1-4-D-xylooligosaccharides-atom16 1-4-D-xylooligosaccharides-atom12" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond16" atomRefs="1-4-D-xylooligosaccharides-atom14 1-4-D-xylooligosaccharides-atom15" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond17" atomRefs="1-4-D-xylooligosaccharides-atom14 1-4-D-xylooligosaccharides-atom16" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond18" atomRefs="1-4-D-xylooligosaccharides-atom15 1-4-D-xylooligosaccharides-atom17" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond19" atomRefs="1-4-D-xylooligosaccharides-atom15 1-4-D-xylooligosaccharides-atom18" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond20" atomRefs="1-4-D-xylooligosaccharides-atom17 1-4-D-xylooligosaccharides-atom19" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond21" atomRefs="1-4-D-xylooligosaccharides-atom30 1-4-D-xylooligosaccharides-atom10" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond22" atomRefs="1-4-D-xylooligosaccharides-atom21 1-4-D-xylooligosaccharides-atom20" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond23" atomRefs="1-4-D-xylooligosaccharides-atom26 1-4-D-xylooligosaccharides-atom21" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond24" atomRefs="1-4-D-xylooligosaccharides-atom22 1-4-D-xylooligosaccharides-atom21" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond25" atomRefs="1-4-D-xylooligosaccharides-atom25 1-4-D-xylooligosaccharides-atom22" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond26" atomRefs="1-4-D-xylooligosaccharides-atom23 1-4-D-xylooligosaccharides-atom24" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond27" atomRefs="1-4-D-xylooligosaccharides-atom23 1-4-D-xylooligosaccharides-atom25" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond28" atomRefs="1-4-D-xylooligosaccharides-atom24 1-4-D-xylooligosaccharides-atom26" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond29" atomRefs="1-4-D-xylooligosaccharides-atom24 1-4-D-xylooligosaccharides-atom27" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond30" atomRefs="1-4-D-xylooligosaccharides-atom26 1-4-D-xylooligosaccharides-atom28" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond31" atomRefs="1-4-D-xylooligosaccharides-atom23 1-4-D-xylooligosaccharides-atom29" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond32" atomRefs="1-4-D-xylooligosaccharides-atom32 1-4-D-xylooligosaccharides-atom20" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond33" atomRefs="1-4-D-xylooligosaccharides-atom35 1-4-D-xylooligosaccharides-atom30" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond34" atomRefs="1-4-D-xylooligosaccharides-atom31 1-4-D-xylooligosaccharides-atom30" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond35" atomRefs="1-4-D-xylooligosaccharides-atom34 1-4-D-xylooligosaccharides-atom31" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond36" atomRefs="1-4-D-xylooligosaccharides-atom32 1-4-D-xylooligosaccharides-atom33" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond37" atomRefs="1-4-D-xylooligosaccharides-atom32 1-4-D-xylooligosaccharides-atom34" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond38" atomRefs="1-4-D-xylooligosaccharides-atom33 1-4-D-xylooligosaccharides-atom35" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond39" atomRefs="1-4-D-xylooligosaccharides-atom33 1-4-D-xylooligosaccharides-atom36" order="1"/> <bond id="1-4-D-xylooligosaccharides-bond40" atomRefs="1-4-D-xylooligosaccharides-atom35 1-4-D-xylooligosaccharides-atom37" order="1"/> <formula concise="H 34 C 20 O 17"/> C3(OC1(COC(C(O)C(O)1)OC2(COC(O)C(O)C(O)2)))(OCC(C(O)C(O)3)OC4(OCC(O)C(O)C(O)4))
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id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom37" elementType="C" x2="2.1823699e+8" y2="-7.0003e+7"/> </atomArray> <bondArray> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond1" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom34 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom37" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond2" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom33 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom36" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond3" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom32 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom34" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond4" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom32 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom33" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond5" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom31 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom35" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond6" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom29 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom30" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond7" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom28 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom37" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond8" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom28 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom36" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond9" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom37 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom27" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond10" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom26 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom35" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond11" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom26 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom29" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond12" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom25 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom35" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond13" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom25 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom27" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond14" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom23 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom24" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond15" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom22 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom24" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond16" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom21 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom23" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond17" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom20 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom22" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond18" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom19 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom21" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond19" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom18 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom20" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond20" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom17 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom19" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond21" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom16 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom18" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond22" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom15 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom17" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond23" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom36 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom14" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond24" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom13 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom16" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond25" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom12 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom15" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond26" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom11 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom31" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond27" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom10 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom13" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond28" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom10 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom11" order="2"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond29" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom9 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom30" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond30" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom34 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom8" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond31" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom33 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom7" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond32" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom32 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom6" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond33" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom5 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom31" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond34" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom4 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom30" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond35" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom3 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom14" order="1"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond36" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom2 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom29" order="2"/> <bond id="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-bond37" atomRefs="1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom1 1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS-atom12" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC=CC(O)C(COC1(OC(CO)C(O)C(O)C(O)1))NC(=O)C(O)[R]</string> </molecule> </cml>
<cml> <molecule id="Protein-N-acetyl-D-glucosamine-L-thr" title="[protein]-3-O-(N-acetyl-D-glucosaminyl)-L-threonine" formalCharge="0"> <atomArray> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom1" elementType="O" x2="-23032.0" y2="-39679.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom2" elementType="C" x2="-15887.0" y2="-35554.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom3" elementType="C" x2="-15887.0" y2="-27304.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom4" elementType="C" x2="-23032.0" y2="-23179.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom5" elementType="C" x2="-30177.0" y2="-27304.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom6" elementType="C" x2="-30177.0" y2="-35554.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom7" elementType="O" x2="-23032.0" y2="-14929.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom8" elementType="C" x2="-8743.0" y2="-39679.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom9" 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id="Protein-N-acetyl-D-glucosamine-L-thr-atom19" elementType="C" x2="-8743.0" y2="1571.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom20" elementType="Protein" x2="1002.0" y2="-2740.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom21" elementType="O" x2="-8743.0" y2="9821.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom22" elementType="N" x2="-23032.0" y2="1571.0"/> <atom id="Protein-N-acetyl-D-glucosamine-L-thr-atom23" elementType="Protein" x2="-33055.0" y2="-2647.0"/> </atomArray> <bondArray> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond1" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom1 Protein-N-acetyl-D-glucosamine-L-thr-atom2" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond2" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom2 Protein-N-acetyl-D-glucosamine-L-thr-atom3" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond3" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom3 Protein-N-acetyl-D-glucosamine-L-thr-atom4" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond4" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom4 Protein-N-acetyl-D-glucosamine-L-thr-atom5" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond5" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom5 Protein-N-acetyl-D-glucosamine-L-thr-atom6" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond6" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom1 Protein-N-acetyl-D-glucosamine-L-thr-atom6" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond7" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom4 Protein-N-acetyl-D-glucosamine-L-thr-atom7" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond8" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom2 Protein-N-acetyl-D-glucosamine-L-thr-atom8" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond9" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom3 Protein-N-acetyl-D-glucosamine-L-thr-atom9" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond10" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom6 Protein-N-acetyl-D-glucosamine-L-thr-atom10" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond11" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom5 Protein-N-acetyl-D-glucosamine-L-thr-atom11" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond12" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom8 Protein-N-acetyl-D-glucosamine-L-thr-atom12" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond13" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom11 Protein-N-acetyl-D-glucosamine-L-thr-atom13" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond14" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom13 Protein-N-acetyl-D-glucosamine-L-thr-atom14" order="2"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond15" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom13 Protein-N-acetyl-D-glucosamine-L-thr-atom15" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond16" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom16 Protein-N-acetyl-D-glucosamine-L-thr-atom7" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond17" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom16 Protein-N-acetyl-D-glucosamine-L-thr-atom17" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond18" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom16 Protein-N-acetyl-D-glucosamine-L-thr-atom18" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond19" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom18 Protein-N-acetyl-D-glucosamine-L-thr-atom19" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond20" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom19 Protein-N-acetyl-D-glucosamine-L-thr-atom20" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond21" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom19 Protein-N-acetyl-D-glucosamine-L-thr-atom21" order="2"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond22" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom18 Protein-N-acetyl-D-glucosamine-L-thr-atom22" order="1"/> <bond id="Protein-N-acetyl-D-glucosamine-L-thr-bond23" atomRefs="Protein-N-acetyl-D-glucosamine-L-thr-atom22 Protein-N-acetyl-D-glucosamine-L-thr-atom23" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O)C(OC(C(N[Protein])C(=O)[Protein])C)C(NC(C)=O)C(O)O1)</string> </molecule> </cml>
<atom id="ASN-atom1" elementType="C" x2="-3102.0" y2="488.0"/> <atom id="ASN-atom2" elementType="C" x2="4043.0" y2="-3625.0"/> <atom id="ASN-atom3" elementType="C" x2="-10700.0" y2="-2823.0"/> <atom id="ASN-atom4" elementType="N" x2="-2684.0" y2="9550.0" formalCharge="1"/> <atom id="ASN-atom5" elementType="C" x2="11154.0" y2="558.0"/> <atom id="ASN-atom6" elementType="O" x2="-17533.0" y2="1882.0" formalCharge="-1"/> <atom id="ASN-atom7" elementType="O" x2="-11154.0" y2="-11049.0"/> <atom id="ASN-atom8" elementType="N" x2="18683.0" y2="-3590.0"/> <atom id="ASN-atom9" elementType="O" x2="11258.0" y2="8575.0"/> <bond id="ASN-bond1" atomRefs="ASN-atom1 ASN-atom2" order="1"/> <bond id="ASN-bond2" atomRefs="ASN-atom1 ASN-atom3" order="1"/> <bond id="ASN-bond3" atomRefs="ASN-atom1 ASN-atom4" order="1"/> <bond id="ASN-bond4" atomRefs="ASN-atom2 ASN-atom5" order="1"/> <bond id="ASN-bond5" atomRefs="ASN-atom3 ASN-atom6" order="1"/> <bond id="ASN-bond6" atomRefs="ASN-atom3 ASN-atom7" order="2"/> <bond id="ASN-bond7" atomRefs="ASN-atom5 ASN-atom8" order="1"/> <bond id="ASN-bond8" atomRefs="ASN-atom5 ASN-atom9" order="2"/> <formula concise="H 8 O 3 N 2 C 4"/> 132.119 C(=O)([O-])C([N+])CC(=O)N
<cml> <molecule id="CPD-8625" title="peptidylproline (omega = 0)" formalCharge="0" dictRef="dictCPD-8625"> <atomArray> <atom id="CPD-8625-atom1" elementType="Protein" x2="-39613.0" y2="-3533.0"/> <atom id="CPD-8625-atom2" elementType="C" x2="-32557.0" y2="-7808.0"/> <atom id="CPD-8625-atom3" elementType="N" x2="-26407.0" y2="-3266.0"/> <atom id="CPD-8625-atom4" elementType="C" x2="-26433.0" y2="4984.0"/> <atom id="CPD-8625-atom5" elementType="C" x2="-32579.0" y2="9326.0"/> <atom id="CPD-8625-atom6" elementType="O" x2="-39710.0" y2="5179.0"/> <atom id="CPD-8625-atom7" elementType="N" x2="-32605.0" y2="17576.0"/> <atom id="CPD-8625-atom8" elementType="Protein" x2="-25472.0" y2="21722.0"/> <atom id="CPD-8625-atom9" elementType="O" x2="-32731.0" y2="-16056.0"/> <atom id="CPD-8625-atom10" elementType="C" x2="-19250.0" y2="-7369.0"/> <atom id="CPD-8625-atom11" elementType="C" x2="-13435.0" y2="-1518.0"/> <atom id="CPD-8625-atom12" elementType="C" x2="-17525.0" y2="6365.0"/> </atomArray> <bondArray> <bond id="CPD-8625-bond1" atomRefs="CPD-8625-atom1 CPD-8625-atom2" order="1"/> <bond id="CPD-8625-bond2" atomRefs="CPD-8625-atom2 CPD-8625-atom3" order="1"/> <bond id="CPD-8625-bond3" atomRefs="CPD-8625-atom3 CPD-8625-atom4" order="1"/> <bond id="CPD-8625-bond4" atomRefs="CPD-8625-atom4 CPD-8625-atom5" order="1"/> <bond id="CPD-8625-bond5" atomRefs="CPD-8625-atom5 CPD-8625-atom6" order="2"/> <bond id="CPD-8625-bond6" atomRefs="CPD-8625-atom5 CPD-8625-atom7" order="1"/> <bond id="CPD-8625-bond7" atomRefs="CPD-8625-atom7 CPD-8625-atom8" order="1"/> <bond id="CPD-8625-bond8" atomRefs="CPD-8625-atom2 CPD-8625-atom9" order="2"/> <bond id="CPD-8625-bond9" atomRefs="CPD-8625-atom3 CPD-8625-atom10" order="1"/> <bond id="CPD-8625-bond10" atomRefs="CPD-8625-atom10 CPD-8625-atom11" order="1"/> <bond id="CPD-8625-bond11" atomRefs="CPD-8625-atom11 CPD-8625-atom12" order="1"/> <bond id="CPD-8625-bond12" atomRefs="CPD-8625-atom4 CPD-8625-atom12" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(N1(CCCC(C(N[Protein])=O)1))[Protein]</string> </molecule> </cml>
<cml> <molecule id="Primary-Amines" title="a primary amine" formalCharge="0" dictRef="dictPrimary-Amines"> <atomArray> <atom id="Primary-Amines-atom1" elementType="R" x2="1294.0" y2="-3477.0"/> <atom id="Primary-Amines-atom2" elementType="N" x2="9544.0" y2="-3477.0"/> <atom id="Primary-Amines-atom3" elementType="H" x2="9544.0" y2="4773.0"/> <atom id="Primary-Amines-atom4" elementType="H" x2="17794.0" y2="-3477.0"/> </atomArray> <bondArray> <bond id="Primary-Amines-bond1" atomRefs="Primary-Amines-atom1 Primary-Amines-atom2" order="1"/> <bond id="Primary-Amines-bond2" atomRefs="Primary-Amines-atom2 Primary-Amines-atom3" order="1"/> <bond id="Primary-Amines-bond3" atomRefs="Primary-Amines-atom2 Primary-Amines-atom4" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">[R][NH2]</string> </molecule> </cml>
<cml> <molecule id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU" title="1,3-beta-D-galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl- R" formalCharge="0" dictRef="dict13-BETA-D-GALACTOSYL-14-ALPHA-L-FU"> <atomArray> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom1" elementType="C" x2="0.0" y2="-6118.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom2" elementType="O" x2="10796.0" y2="-8196.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom3" elementType="O" x2="13254.0" y2="-3463.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom4" elementType="O" x2="4798.0" y2="-10273.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom5" elementType="O" x2="11996.0" y2="-6118.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom6" elementType="O" x2="0.0" y2="-3347.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom7" elementType="O" x2="2399.0" y2="-1962.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom8" elementType="O" x2="9655.0" y2="0.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom9" elementType="O" x2="12054.0" y2="-1385.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom10" elementType="O" x2="4798.0" y2="-3347.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom11" elementType="O" x2="7256.0" y2="-1385.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom12" elementType="R" x2="9597.0" y2="-10273.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom13" elementType="C" x2="12054.0" y2="-4156.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom14" elementType="C" x2="4798.0" y2="-8888.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom15" elementType="N" x2="9597.0" y2="-6118.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom16" elementType="O" x2="9597.0" y2="-8888.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom17" elementType="O" x2="2399.0" y2="-6118.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom18" elementType="O" x2="9655.0" y2="-4156.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom19" elementType="O" x2="7198.0" y2="-8888.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom20" elementType="O" x2="4798.0" y2="-6118.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom21" elementType="O" x2="7256.0" y2="-4156.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom22" elementType="C" x2="10796.0" y2="-6810.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom23" elementType="C" x2="1200.0" y2="-5425.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom24" elementType="C" x2="1200.0" y2="-4040.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom25" elementType="C" x2="2399.0" y2="-3347.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom26" elementType="C" x2="9655.0" y2="-1385.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom27" elementType="C" x2="10855.0" y2="-2078.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom28" elementType="C" x2="3599.0" y2="-4040.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom29" elementType="C" x2="8456.0" y2="-2078.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom30" elementType="C" x2="10855.0" y2="-3463.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom31" elementType="C" x2="5998.0" y2="-8196.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom32" elementType="C" x2="3599.0" y2="-5425.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom33" elementType="C" x2="8456.0" y2="-3463.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom34" elementType="C" x2="8397.0" y2="-8196.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom35" elementType="C" x2="8397.0" y2="-6810.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom36" elementType="C" x2="5998.0" y2="-6810.0"/> <atom id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom37" elementType="C" x2="7198.0" y2="-6118.0"/> </atomArray> <bondArray> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond1" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom36 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom37" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond2" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom35 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom37" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond3" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom34 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom35" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond4" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom31 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom36" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond5" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom29 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom33" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond6" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom28 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom32" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond7" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom27 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom30" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond8" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom26 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom29" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond9" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom26 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom27" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond10" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom25 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom28" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond11" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom24 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom25" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond12" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom23 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom24" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond13" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom37 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom21" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond14" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom33 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom21" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond15" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom36 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom20" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond16" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom32 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom20" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond17" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom19 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom34" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond18" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom19 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom31" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond19" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom18 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom33" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond20" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom18 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom30" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond21" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom17 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom32" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond22" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom17 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom23" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond23" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom34 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom16" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond24" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom35 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom15" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond25" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom15 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom22" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond26" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom31 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom14" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond27" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom30 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom13" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond28" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom12 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom16" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond29" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom29 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom11" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond30" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom28 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom10" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond31" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom27 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom9" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond32" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom26 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom8" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond33" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom25 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom7" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond34" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom24 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom6" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond35" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom5 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom22" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond36" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom4 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom14" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond37" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom3 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom13" order="1"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond38" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom2 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom22" order="2"/> <bond id="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-bond39" atomRefs="13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom23 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU-atom1" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC3(OC(OC2(C(CO)OC(O[R])C(NC(=O)O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))C(O)C(O)C(O)3)</string> </molecule> </cml>
<cml> <molecule id="N-Acylated-Amino-Acids" title="an N-acyl-L-amino acid" formalCharge="-1" dictRef="dictN-Acylated-Amino-Acids"> <atomArray> <atom id="N-Acylated-Amino-Acids-atom1" elementType="O" x2="0.0" y2="-4900.0"/> <atom id="N-Acylated-Amino-Acids-atom2" elementType="O" x2="1212.0" y2="0.0"/> <atom id="N-Acylated-Amino-Acids-atom3" elementType="O" x2="3637.0" y2="0.0" formalCharge="-1"/> <atom id="N-Acylated-Amino-Acids-atom4" elementType="R" x2="2425.0" y2="-4900.0"/> <atom id="N-Acylated-Amino-Acids-atom5" elementType="R" x2="3637.0" y2="-2800.0"/> <atom id="N-Acylated-Amino-Acids-atom6" elementType="N" x2="1212.0" y2="-2800.0"/> <atom id="N-Acylated-Amino-Acids-atom7" elementType="C" x2="1212.0" y2="-4200.0"/> <atom id="N-Acylated-Amino-Acids-atom8" elementType="C" x2="2425.0" y2="-700.0"/> <atom id="N-Acylated-Amino-Acids-atom9" elementType="C" x2="2425.0" y2="-2100.0"/> </atomArray> <bondArray> <bond id="N-Acylated-Amino-Acids-bond1" atomRefs="N-Acylated-Amino-Acids-atom8 N-Acylated-Amino-Acids-atom9" order="1"/> <bond id="N-Acylated-Amino-Acids-bond2" atomRefs="N-Acylated-Amino-Acids-atom6 N-Acylated-Amino-Acids-atom9" order="1"/> <bond id="N-Acylated-Amino-Acids-bond3" atomRefs="N-Acylated-Amino-Acids-atom6 N-Acylated-Amino-Acids-atom7" order="1"/> <bond id="N-Acylated-Amino-Acids-bond4" atomRefs="N-Acylated-Amino-Acids-atom5 N-Acylated-Amino-Acids-atom9" order="1"/> <bond id="N-Acylated-Amino-Acids-bond5" atomRefs="N-Acylated-Amino-Acids-atom4 N-Acylated-Amino-Acids-atom7" order="1"/> <bond id="N-Acylated-Amino-Acids-bond6" atomRefs="N-Acylated-Amino-Acids-atom3 N-Acylated-Amino-Acids-atom8" order="1"/> <bond id="N-Acylated-Amino-Acids-bond7" atomRefs="N-Acylated-Amino-Acids-atom2 N-Acylated-Amino-Acids-atom8" order="2"/> <bond id="N-Acylated-Amino-Acids-bond8" atomRefs="N-Acylated-Amino-Acids-atom1 N-Acylated-Amino-Acids-atom7" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([R])NC([R])C(=O)[O-]</string> </molecule> </cml>
<atom id="INDOLE-PROPIONATE-atom1" elementType="C" x2="-36183.0" y2="-20227.0"/> <atom id="INDOLE-PROPIONATE-atom2" elementType="C" x2="-38832.0" y2="-12414.0"/> <atom id="INDOLE-PROPIONATE-atom3" elementType="C" x2="-33389.0" y2="-6214.0"/> <atom id="INDOLE-PROPIONATE-atom4" elementType="C" x2="-25298.0" y2="-7826.0"/> <atom id="INDOLE-PROPIONATE-atom5" elementType="C" x2="-22650.0" y2="-15640.0"/> <atom id="INDOLE-PROPIONATE-atom6" elementType="C" x2="-28092.0" y2="-21840.0"/> <atom id="INDOLE-PROPIONATE-atom7" elementType="C" x2="-15072.0" y2="-18900.0"/> <atom id="INDOLE-PROPIONATE-atom8" elementType="C" x2="-15830.0" y2="-27115.0"/> <atom id="INDOLE-PROPIONATE-atom9" elementType="N" x2="-23877.0" y2="-28932.0"/> <atom id="INDOLE-PROPIONATE-atom10" elementType="C" x2="-7927.0" y2="-14775.0"/> <atom id="INDOLE-PROPIONATE-atom11" elementType="C" x2="-782.0" y2="-18900.0"/> <atom id="INDOLE-PROPIONATE-atom12" elementType="C" x2="6363.0" y2="-14775.0"/> <atom id="INDOLE-PROPIONATE-atom13" elementType="O" x2="6363.0" y2="-6525.0" formalCharge="-1"/> <atom id="INDOLE-PROPIONATE-atom14" elementType="O" x2="14331.0" y2="-16910.0"/> <bond id="INDOLE-PROPIONATE-bond1" atomRefs="INDOLE-PROPIONATE-atom1 INDOLE-PROPIONATE-atom2" order="1"/> <bond id="INDOLE-PROPIONATE-bond2" atomRefs="INDOLE-PROPIONATE-atom2 INDOLE-PROPIONATE-atom3" order="2"/> <bond id="INDOLE-PROPIONATE-bond3" atomRefs="INDOLE-PROPIONATE-atom3 INDOLE-PROPIONATE-atom4" order="1"/> <bond id="INDOLE-PROPIONATE-bond4" atomRefs="INDOLE-PROPIONATE-atom4 INDOLE-PROPIONATE-atom5" order="2"/> <bond id="INDOLE-PROPIONATE-bond5" atomRefs="INDOLE-PROPIONATE-atom1 INDOLE-PROPIONATE-atom6" order="2"/> <bond id="INDOLE-PROPIONATE-bond6" atomRefs="INDOLE-PROPIONATE-atom9 INDOLE-PROPIONATE-atom6" order="1"/> <bond id="INDOLE-PROPIONATE-bond7" atomRefs="INDOLE-PROPIONATE-atom6 INDOLE-PROPIONATE-atom5" order="1"/> <bond id="INDOLE-PROPIONATE-bond8" atomRefs="INDOLE-PROPIONATE-atom7 INDOLE-PROPIONATE-atom5" order="1"/> <bond id="INDOLE-PROPIONATE-bond9" atomRefs="INDOLE-PROPIONATE-atom7 INDOLE-PROPIONATE-atom8" order="2"/> <bond id="INDOLE-PROPIONATE-bond10" atomRefs="INDOLE-PROPIONATE-atom8 INDOLE-PROPIONATE-atom9" order="1"/> <bond id="INDOLE-PROPIONATE-bond11" atomRefs="INDOLE-PROPIONATE-atom7 INDOLE-PROPIONATE-atom10" order="1"/> <bond id="INDOLE-PROPIONATE-bond12" atomRefs="INDOLE-PROPIONATE-atom10 INDOLE-PROPIONATE-atom11" order="1"/> <bond id="INDOLE-PROPIONATE-bond13" atomRefs="INDOLE-PROPIONATE-atom11 INDOLE-PROPIONATE-atom12" order="1"/> <bond id="INDOLE-PROPIONATE-bond14" atomRefs="INDOLE-PROPIONATE-atom12 INDOLE-PROPIONATE-atom13" order="1"/> <bond id="INDOLE-PROPIONATE-bond15" atomRefs="INDOLE-PROPIONATE-atom12 INDOLE-PROPIONATE-atom14" order="2"/> <formula concise="H 10 O 2 N 1 C 11"/> 188.205 C1(NC2(C(C(CCC(=O)[O-])=1)=CC=CC=2))
<cml> <molecule id="Long-Chain-Carboxylates" title="a long chain carboxylate" formalCharge="-1" dictRef="dictLong-Chain-Carboxylates"> <atomArray> <atom id="Long-Chain-Carboxylates-atom1" elementType="R" x2="-16405.0" y2="-6615.0"/> <atom id="Long-Chain-Carboxylates-atom2" elementType="C" x2="-9261.0" y2="-10740.0"/> <atom id="Long-Chain-Carboxylates-atom3" elementType="O" x2="-9261.0" y2="-18989.0"/> <atom id="Long-Chain-Carboxylates-atom4" elementType="O" x2="-628.0" y2="-10657.0" formalCharge="-1"/> </atomArray> <bondArray> <bond id="Long-Chain-Carboxylates-bond1" atomRefs="Long-Chain-Carboxylates-atom1 Long-Chain-Carboxylates-atom2" order="1"/> <bond id="Long-Chain-Carboxylates-bond2" atomRefs="Long-Chain-Carboxylates-atom2 Long-Chain-Carboxylates-atom3" order="2"/> <bond id="Long-Chain-Carboxylates-bond3" atomRefs="Long-Chain-Carboxylates-atom2 Long-Chain-Carboxylates-atom4" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([O-])(=O)[R]</string> </molecule> </cml>
<cml> <molecule id="CPD-841" title="an N-acyl-D-mannosamine 6-phosphate" formalCharge="-2" dictRef="dictCPD-841"> <atomArray> <atom id="CPD-841-atom1" elementType="O" x2="25809.0" y2="22793.0"/> <atom id="CPD-841-atom2" elementType="N" x2="25809.0" y2="39256.0"/> <atom id="CPD-841-atom3" elementType="O" x2="11503.0" y2="47534.0"/> <atom id="CPD-841-atom4" elementType="O" x2="-2759.0" y2="39257.0"/> <atom id="CPD-841-atom5" elementType="O" x2="11456.0" y2="22793.0"/> <atom id="CPD-841-atom6" elementType="O" x2="-9080.0" y2="28118.0"/> <atom id="CPD-841-atom7" elementType="C" x2="18655.0" y2="26909.0"/> <atom id="CPD-841-atom8" elementType="C" x2="18655.0" y2="35140.0"/> <atom id="CPD-841-atom9" elementType="C" x2="11456.0" y2="39257.0"/> <atom id="CPD-841-atom10" elementType="C" x2="4303.0" y2="35141.0"/> <atom id="CPD-841-atom11" elementType="C" x2="4303.0" y2="26910.0"/> <atom id="CPD-841-atom12" elementType="C" x2="-2759.0" y2="22794.0"/> <atom id="CPD-841-atom13" elementType="C" x2="25822.0" y2="47506.0"/> <atom id="CPD-841-atom14" elementType="R" x2="32973.0" y2="51621.0"/> <atom id="CPD-841-atom15" elementType="O" x2="18684.0" y2="51642.0"/> <atom id="CPD-841-atom16" elementType="P" x2="-17370.0" y2="28095.0"/> <atom id="CPD-841-atom17" elementType="O" x2="-25620.0" y2="28095.0" formalCharge="-1"/> <atom id="CPD-841-atom18" elementType="O" x2="-17358.0" y2="19845.0" formalCharge="-1"/> <atom id="CPD-841-atom19" elementType="O" x2="-17422.0" y2="36345.0"/> </atomArray> <bondArray> <bond id="CPD-841-bond1" atomRefs="CPD-841-atom16 CPD-841-atom19" order="2"/> <bond id="CPD-841-bond2" atomRefs="CPD-841-atom16 CPD-841-atom18" order="1"/> <bond id="CPD-841-bond3" atomRefs="CPD-841-atom16 CPD-841-atom17" order="1"/> <bond id="CPD-841-bond4" atomRefs="CPD-841-atom6 CPD-841-atom16" order="1"/> <bond id="CPD-841-bond5" atomRefs="CPD-841-atom13 CPD-841-atom15" order="2"/> <bond id="CPD-841-bond6" atomRefs="CPD-841-atom13 CPD-841-atom14" order="1"/> <bond id="CPD-841-bond7" atomRefs="CPD-841-atom2 CPD-841-atom13" order="1"/> <bond id="CPD-841-bond8" atomRefs="CPD-841-atom10 CPD-841-atom4" order="1"/> <bond id="CPD-841-bond9" atomRefs="CPD-841-atom9 CPD-841-atom3" order="1"/> <bond id="CPD-841-bond10" atomRefs="CPD-841-atom8 CPD-841-atom2" order="1"/> <bond id="CPD-841-bond11" atomRefs="CPD-841-atom7 CPD-841-atom1" order="1"/> <bond id="CPD-841-bond12" atomRefs="CPD-841-atom11 CPD-841-atom12" order="1"/> <bond id="CPD-841-bond13" atomRefs="CPD-841-atom10 CPD-841-atom11" order="1"/> <bond id="CPD-841-bond14" atomRefs="CPD-841-atom9 CPD-841-atom10" order="1"/> <bond id="CPD-841-bond15" atomRefs="CPD-841-atom8 CPD-841-atom9" order="1"/> <bond id="CPD-841-bond16" atomRefs="CPD-841-atom7 CPD-841-atom8" order="1"/> <bond id="CPD-841-bond17" atomRefs="CPD-841-atom5 CPD-841-atom7" order="1"/> <bond id="CPD-841-bond18" atomRefs="CPD-841-atom11 CPD-841-atom5" order="1"/> <bond id="CPD-841-bond19" atomRefs="CPD-841-atom6 CPD-841-atom12" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(NC1(C(OC(C(C1O)O)COP([O-])([O-])=O)O))([R])=O</string> </molecule> </cml>
<cml> <molecule id="Thiols" title="a thiol" formalCharge="0" dictRef="dictThiols"> <atomArray> <atom id="Thiols-atom1" elementType="S" x2="1400.0" y2="0.0"/> <atom id="Thiols-atom2" elementType="R" x2="0.0" y2="0.0"/> </atomArray> <bondArray> <bond id="Thiols-bond1" atomRefs="Thiols-atom1 Thiols-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">S[R]</string> </molecule> </cml>
<atom id="20-OH-LTB4-atom1" elementType="O" x2="76879.0" y2="-30619.0"/> <atom id="20-OH-LTB4-atom2" elementType="O" x2="54443.0" y2="-376.0"/> <atom id="20-OH-LTB4-atom3" elementType="O" x2="83275.0" y2="-15983.0" formalCharge="-1"/> <atom id="20-OH-LTB4-atom4" elementType="O" x2="4372.0" y2="-23889.0"/> <atom id="20-OH-LTB4-atom5" elementType="O" x2="52822.0" y2="-30619.0"/> <atom id="20-OH-LTB4-atom6" elementType="C" x2="27757.0" y2="-15983.0"/> <atom id="20-OH-LTB4-atom7" elementType="C" x2="33982.0" y2="-21703.0"/> <atom id="20-OH-LTB4-atom8" elementType="C" x2="21870.0" y2="-21703.0"/> <atom id="20-OH-LTB4-atom9" elementType="C" x2="39363.0" y2="-15983.0"/> <atom id="20-OH-LTB4-atom10" elementType="C" x2="15307.0" y2="0.0"/> <atom id="20-OH-LTB4-atom11" elementType="C" x2="6729.0" y2="0.0"/> <atom id="20-OH-LTB4-atom12" elementType="C" x2="15307.0" y2="-15983.0"/> <atom id="20-OH-LTB4-atom13" elementType="C" x2="47102.0" y2="-15983.0"/> <atom id="20-OH-LTB4-atom14" elementType="C" x2="47102.0" y2="-4544.0"/> <atom id="20-OH-LTB4-atom15" elementType="C" x2="21870.0" y2="-4544.0"/> <atom id="20-OH-LTB4-atom16" elementType="C" x2="39363.0" y2="0.0"/> <atom id="20-OH-LTB4-atom17" elementType="C" x2="27757.0" y2="0.0"/> <atom id="20-OH-LTB4-atom18" elementType="C" x2="33982.0" y2="-4544.0"/> <atom id="20-OH-LTB4-atom19" elementType="C" x2="65272.0" y2="-21703.0"/> <atom id="20-OH-LTB4-atom20" elementType="C" x2="0.0" y2="-8411.0"/> <atom id="20-OH-LTB4-atom21" elementType="C" x2="70487.0" y2="-15983.0"/> <atom id="20-OH-LTB4-atom22" elementType="C" x2="59385.0" y2="-15983.0"/> <atom id="20-OH-LTB4-atom23" elementType="C" x2="76879.0" y2="-21703.0"/> <atom id="20-OH-LTB4-atom24" elementType="C" x2="6729.0" y2="-15983.0"/> <atom id="20-OH-LTB4-atom25" elementType="C" x2="52822.0" y2="-21703.0"/> <bond id="20-OH-LTB4-bond1" atomRefs="20-OH-LTB4-atom22 20-OH-LTB4-atom25" order="1"/> <bond id="20-OH-LTB4-bond2" atomRefs="20-OH-LTB4-atom21 20-OH-LTB4-atom23" order="1"/> <bond id="20-OH-LTB4-bond3" atomRefs="20-OH-LTB4-atom20 20-OH-LTB4-atom24" order="1"/> <bond id="20-OH-LTB4-bond4" atomRefs="20-OH-LTB4-atom19 20-OH-LTB4-atom22" order="1"/> <bond id="20-OH-LTB4-bond5" atomRefs="20-OH-LTB4-atom19 20-OH-LTB4-atom21" order="1"/> <bond id="20-OH-LTB4-bond6" atomRefs="20-OH-LTB4-atom17 20-OH-LTB4-atom18" order="1"/> <bond id="20-OH-LTB4-bond7" atomRefs="20-OH-LTB4-atom16 20-OH-LTB4-atom18" order="1"/> <bond id="20-OH-LTB4-bond8" atomRefs="20-OH-LTB4-atom15 20-OH-LTB4-atom17" order="1"/> <bond id="20-OH-LTB4-bond9" atomRefs="20-OH-LTB4-atom14 20-OH-LTB4-atom16" order="1"/> <bond id="20-OH-LTB4-bond10" atomRefs="20-OH-LTB4-atom13 20-OH-LTB4-atom25" order="1"/> <bond id="20-OH-LTB4-bond11" atomRefs="20-OH-LTB4-atom12 20-OH-LTB4-atom24" order="1"/> <bond id="20-OH-LTB4-bond12" atomRefs="20-OH-LTB4-atom11 20-OH-LTB4-atom20" order="1"/> <bond id="20-OH-LTB4-bond13" atomRefs="20-OH-LTB4-atom10 20-OH-LTB4-atom15" order="1"/> <bond id="20-OH-LTB4-bond14" atomRefs="20-OH-LTB4-atom10 20-OH-LTB4-atom11" order="2"/> <bond id="20-OH-LTB4-bond15" atomRefs="20-OH-LTB4-atom9 20-OH-LTB4-atom13" order="2"/> <bond id="20-OH-LTB4-bond16" atomRefs="20-OH-LTB4-atom8 20-OH-LTB4-atom12" order="2"/> <bond id="20-OH-LTB4-bond17" atomRefs="20-OH-LTB4-atom7 20-OH-LTB4-atom9" order="1"/> <bond id="20-OH-LTB4-bond18" atomRefs="20-OH-LTB4-atom6 20-OH-LTB4-atom8" order="1"/> <bond id="20-OH-LTB4-bond19" atomRefs="20-OH-LTB4-atom6 20-OH-LTB4-atom7" order="2"/> <bond id="20-OH-LTB4-bond20" atomRefs="20-OH-LTB4-atom5 20-OH-LTB4-atom25" order="1"/> <bond id="20-OH-LTB4-bond21" atomRefs="20-OH-LTB4-atom4 20-OH-LTB4-atom24" order="1"/> <bond id="20-OH-LTB4-bond22" atomRefs="20-OH-LTB4-atom3 20-OH-LTB4-atom23" order="1"/> <bond id="20-OH-LTB4-bond23" atomRefs="20-OH-LTB4-atom2 20-OH-LTB4-atom14" order="1"/> <bond id="20-OH-LTB4-bond24" atomRefs="20-OH-LTB4-atom1 20-OH-LTB4-atom23" order="2"/> <formula concise="H 31 C 20 O 5"/> 351.462 C(=CC=CC(O)CCCC(=O)[O-])C=CC(O)CC=CCCCCCO
<atom id="2-METHYL-ACETO-ACETYL-COA-atom1" elementType="C" x2="41099.0" y2="-12375.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom2" elementType="O" x2="16654.0" y2="-40640.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom3" elementType="C" x2="38043.0" y2="-18029.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom4" elementType="C" x2="23529.0" y2="-27807.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom5" elementType="N" x2="28265.0" y2="764.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom6" elementType="C" x2="-40182.0" y2="-33001.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom7" elementType="P" x2="33613.0" y2="-37890.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom8" elementType="C" x2="4278.0" y2="-33001.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom9" elementType="O" x2="38043.0" y2="-22918.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom10" elementType="C" x2="45988.0" y2="8403.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom11" elementType="O" x2="33613.0" y2="-46141.0" formalCharge="-1"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom12" elementType="C" x2="10542.0" y2="-28265.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom13" elementType="N" x2="-24293.0" y2="-32696.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom14" elementType="O" x2="33307.0" y2="-8098.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom15" elementType="O" x2="4278.0" y2="-41252.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom16" elementType="S" x2="-2903.0" y2="-27807.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom17" elementType="C" x2="16654.0" y2="-32390.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom18" elementType="C" x2="-33001.0" y2="-28418.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom19" elementType="O" x2="-33001.0" y2="-20168.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom20" elementType="O" x2="-5042.0" y2="4889.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom21" elementType="O" x2="-14515.0" y2="-3361.0"/> <atom id="2-METHYL-ACETO-ACETYL-COA-atom22" elementType="C" x2="25668.0" y2="-3361.0"/> <atom 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id="2-METHYL-ACETO-ACETYL-COA-bond1" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom55 2-METHYL-ACETO-ACETYL-COA-atom47" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond2" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom54 2-METHYL-ACETO-ACETYL-COA-atom28" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond3" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom54 2-METHYL-ACETO-ACETYL-COA-atom3" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond4" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom53 2-METHYL-ACETO-ACETYL-COA-atom7" order="2"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond5" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom52 2-METHYL-ACETO-ACETYL-COA-atom14" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond6" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom52 2-METHYL-ACETO-ACETYL-COA-atom54" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond7" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom51 2-METHYL-ACETO-ACETYL-COA-atom42" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond8" 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id="2-METHYL-ACETO-ACETYL-COA-bond23" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom36 2-METHYL-ACETO-ACETYL-COA-atom12" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond24" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom35 2-METHYL-ACETO-ACETYL-COA-atom13" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond25" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom34 2-METHYL-ACETO-ACETYL-COA-atom23" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond26" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom33 2-METHYL-ACETO-ACETYL-COA-atom7" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond27" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom32 2-METHYL-ACETO-ACETYL-COA-atom50" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond28" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom31 2-METHYL-ACETO-ACETYL-COA-atom44" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond29" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom30 2-METHYL-ACETO-ACETYL-COA-atom44" order="2"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond30" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom29 2-METHYL-ACETO-ACETYL-COA-atom22" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond31" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom27 2-METHYL-ACETO-ACETYL-COA-atom51" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond32" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom25 2-METHYL-ACETO-ACETYL-COA-atom41" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond33" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom23 2-METHYL-ACETO-ACETYL-COA-atom25" order="2"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond34" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom24 2-METHYL-ACETO-ACETYL-COA-atom44" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond35" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom37 2-METHYL-ACETO-ACETYL-COA-atom23" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond36" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom22 2-METHYL-ACETO-ACETYL-COA-atom52" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond37" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom21 2-METHYL-ACETO-ACETYL-COA-atom47" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond38" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom20 2-METHYL-ACETO-ACETYL-COA-atom47" order="2"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond39" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom19 2-METHYL-ACETO-ACETYL-COA-atom18" order="2"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond40" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom18 2-METHYL-ACETO-ACETYL-COA-atom6" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond41" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom17 2-METHYL-ACETO-ACETYL-COA-atom12" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond42" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom16 2-METHYL-ACETO-ACETYL-COA-atom38" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond43" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom15 2-METHYL-ACETO-ACETYL-COA-atom8" order="2"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond44" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom14 2-METHYL-ACETO-ACETYL-COA-atom1" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond45" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom13 2-METHYL-ACETO-ACETYL-COA-atom18" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond46" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom12 2-METHYL-ACETO-ACETYL-COA-atom8" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond47" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom11 2-METHYL-ACETO-ACETYL-COA-atom7" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond48" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom10 2-METHYL-ACETO-ACETYL-COA-atom26" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond49" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom9 2-METHYL-ACETO-ACETYL-COA-atom3" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond50" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom8 2-METHYL-ACETO-ACETYL-COA-atom16" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond51" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom7 2-METHYL-ACETO-ACETYL-COA-atom28" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond52" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom6 2-METHYL-ACETO-ACETYL-COA-atom40" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond53" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom5 2-METHYL-ACETO-ACETYL-COA-atom45" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond54" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom4 2-METHYL-ACETO-ACETYL-COA-atom17" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond55" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom2 2-METHYL-ACETO-ACETYL-COA-atom17" order="2"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond56" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom1 2-METHYL-ACETO-ACETYL-COA-atom26" order="1"/> <bond id="2-METHYL-ACETO-ACETYL-COA-bond57" atomRefs="2-METHYL-ACETO-ACETYL-COA-atom1 2-METHYL-ACETO-ACETYL-COA-atom3" order="1"/> <formula concise="H 38 S 1 P 3 N 7 O 18 C 26"/> 861.604 CC(=O)C(C(SCCNC(CCNC(=O)C(C(C)(C)COP(=O)(OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])([O-])=O))[O-])O)=O)=O)C Coenzyme A, S-(2-methyl-3-oxobutanoate)
<cml> <molecule id="Peptide-3-hydroxy-L-Aspartates" title="a peptide 3-hydroxy-L-aspartate" formalCharge="0" dictRef="dictPeptide-3-hydroxy-L-Aspartates"> <atomArray> <atom id="Peptide-3-hydroxy-L-Aspartates-atom1" elementType="Protein" x2="-33000.0" y2="2946.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom2" elementType="N" x2="-25855.0" y2="-1179.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom3" elementType="C" x2="-18711.0" y2="2946.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom4" elementType="C" x2="-11566.0" y2="-1179.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom5" elementType="C" x2="-4421.0" y2="2946.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom6" elementType="O" x2="-18711.0" y2="11196.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom7" elementType="O" x2="-4421.0" y2="11196.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom8" elementType="C" x2="2724.0" y2="-1179.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom9" elementType="O" x2="9868.0" y2="2946.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom10" elementType="O" x2="2724.0" y2="-9429.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom11" elementType="N" x2="-11566.0" y2="-9429.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom12" elementType="C" x2="-17400.0" y2="-15262.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom13" elementType="Protein" x2="-17400.0" y2="-23512.0"/> <atom id="Peptide-3-hydroxy-L-Aspartates-atom14" elementType="O" x2="-24544.0" y2="-11137.0"/> </atomArray> <bondArray> <bond id="Peptide-3-hydroxy-L-Aspartates-bond1" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom1 Peptide-3-hydroxy-L-Aspartates-atom2" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond2" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom2 Peptide-3-hydroxy-L-Aspartates-atom3" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond3" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom3 Peptide-3-hydroxy-L-Aspartates-atom4" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond4" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom4 Peptide-3-hydroxy-L-Aspartates-atom5" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond5" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom3 Peptide-3-hydroxy-L-Aspartates-atom6" order="2"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond6" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom5 Peptide-3-hydroxy-L-Aspartates-atom7" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond7" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom5 Peptide-3-hydroxy-L-Aspartates-atom8" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond8" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom8 Peptide-3-hydroxy-L-Aspartates-atom9" order="2"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond9" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom8 Peptide-3-hydroxy-L-Aspartates-atom10" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond10" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom4 Peptide-3-hydroxy-L-Aspartates-atom11" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond11" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom11 Peptide-3-hydroxy-L-Aspartates-atom12" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond12" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom12 Peptide-3-hydroxy-L-Aspartates-atom13" order="1"/> <bond id="Peptide-3-hydroxy-L-Aspartates-bond13" atomRefs="Peptide-3-hydroxy-L-Aspartates-atom12 Peptide-3-hydroxy-L-Aspartates-atom14" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)(=O)C(O)C(NC(=O)[Protein])C(=O)N[Protein]</string> </molecule> </cml>
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id="LAUROYLCOA-CPD-bond13" atomRefs="LAUROYLCOA-CPD-atom12 LAUROYLCOA-CPD-atom32" order="1"/> <bond id="LAUROYLCOA-CPD-bond14" atomRefs="LAUROYLCOA-CPD-atom13 LAUROYLCOA-CPD-atom29" order="1"/> <bond id="LAUROYLCOA-CPD-bond15" atomRefs="LAUROYLCOA-CPD-atom24 LAUROYLCOA-CPD-atom14" order="2"/> <bond id="LAUROYLCOA-CPD-bond16" atomRefs="LAUROYLCOA-CPD-atom15 LAUROYLCOA-CPD-atom31" order="1"/> <bond id="LAUROYLCOA-CPD-bond17" atomRefs="LAUROYLCOA-CPD-atom16 LAUROYLCOA-CPD-atom36" order="1"/> <bond id="LAUROYLCOA-CPD-bond18" atomRefs="LAUROYLCOA-CPD-atom17 LAUROYLCOA-CPD-atom43" order="1"/> <bond id="LAUROYLCOA-CPD-bond19" atomRefs="LAUROYLCOA-CPD-atom18 LAUROYLCOA-CPD-atom34" order="1"/> <bond id="LAUROYLCOA-CPD-bond20" atomRefs="LAUROYLCOA-CPD-atom19 LAUROYLCOA-CPD-atom23" order="1"/> <bond id="LAUROYLCOA-CPD-bond21" atomRefs="LAUROYLCOA-CPD-atom20 LAUROYLCOA-CPD-atom42" order="1"/> <bond id="LAUROYLCOA-CPD-bond22" atomRefs="LAUROYLCOA-CPD-atom21 LAUROYLCOA-CPD-atom28" order="1"/> <bond 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id="LAUROYLCOA-CPD-bond43" atomRefs="LAUROYLCOA-CPD-atom40 LAUROYLCOA-CPD-atom41" order="1"/> <bond id="LAUROYLCOA-CPD-bond44" atomRefs="LAUROYLCOA-CPD-atom36 LAUROYLCOA-CPD-atom41" order="1"/> <bond id="LAUROYLCOA-CPD-bond45" atomRefs="LAUROYLCOA-CPD-atom43 LAUROYLCOA-CPD-atom44" order="1"/> <bond id="LAUROYLCOA-CPD-bond46" atomRefs="LAUROYLCOA-CPD-atom44 LAUROYLCOA-CPD-atom21" order="1"/> <bond id="LAUROYLCOA-CPD-bond47" atomRefs="LAUROYLCOA-CPD-atom45 LAUROYLCOA-CPD-atom43" order="2"/> <bond id="LAUROYLCOA-CPD-bond48" atomRefs="LAUROYLCOA-CPD-atom44 LAUROYLCOA-CPD-atom46" order="1"/> <bond id="LAUROYLCOA-CPD-bond49" atomRefs="LAUROYLCOA-CPD-atom21 LAUROYLCOA-CPD-atom47" order="1"/> <bond id="LAUROYLCOA-CPD-bond50" atomRefs="LAUROYLCOA-CPD-atom21 LAUROYLCOA-CPD-atom48" order="1"/> <bond id="LAUROYLCOA-CPD-bond51" atomRefs="LAUROYLCOA-CPD-atom17 LAUROYLCOA-CPD-atom49" order="1"/> <bond id="LAUROYLCOA-CPD-bond52" atomRefs="LAUROYLCOA-CPD-atom49 LAUROYLCOA-CPD-atom50" order="1"/> <bond id="LAUROYLCOA-CPD-bond53" atomRefs="LAUROYLCOA-CPD-atom50 LAUROYLCOA-CPD-atom51" order="1"/> <bond id="LAUROYLCOA-CPD-bond54" atomRefs="LAUROYLCOA-CPD-atom51 LAUROYLCOA-CPD-atom52" order="1"/> <bond id="LAUROYLCOA-CPD-bond55" atomRefs="LAUROYLCOA-CPD-atom52 LAUROYLCOA-CPD-atom53" order="1"/> <bond id="LAUROYLCOA-CPD-bond56" atomRefs="LAUROYLCOA-CPD-atom53 LAUROYLCOA-CPD-atom54" order="1"/> <bond id="LAUROYLCOA-CPD-bond57" atomRefs="LAUROYLCOA-CPD-atom51 LAUROYLCOA-CPD-atom55" order="2"/> <bond id="LAUROYLCOA-CPD-bond58" atomRefs="LAUROYLCOA-CPD-atom2 LAUROYLCOA-CPD-atom56" order="1"/> <bond id="LAUROYLCOA-CPD-bond59" atomRefs="LAUROYLCOA-CPD-atom56 LAUROYLCOA-CPD-atom57" order="1"/> <bond id="LAUROYLCOA-CPD-bond60" atomRefs="LAUROYLCOA-CPD-atom57 LAUROYLCOA-CPD-atom58" order="1"/> <bond id="LAUROYLCOA-CPD-bond61" atomRefs="LAUROYLCOA-CPD-atom58 LAUROYLCOA-CPD-atom59" order="1"/> <bond id="LAUROYLCOA-CPD-bond62" atomRefs="LAUROYLCOA-CPD-atom59 LAUROYLCOA-CPD-atom60" order="1"/> <bond id="LAUROYLCOA-CPD-bond63" atomRefs="LAUROYLCOA-CPD-atom60 LAUROYLCOA-CPD-atom61" order="1"/> <formula concise="H 54 P 3 N 7 S 1 C 33 O 17"/> 945.808 C3(N=C(C1(=C(N(C=N1)C2(OC(C(OP([O-])(=O)[O-])C(O)2)COP(=O)(OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC)[O-])[O-]))N=3))N)
<atom id="Methyl-Jasmonates-atom1" elementType="C" x2="17245.0" y2="-4329.0"/> <atom id="Methyl-Jasmonates-atom2" elementType="C" x2="18600.0" y2="-17019.0"/> <atom id="Methyl-Jasmonates-atom3" elementType="C" x2="25092.0" y2="-14856.0"/> <atom id="Methyl-Jasmonates-atom4" elementType="O" x2="-23594.0" y2="-25176.0"/> <atom id="Methyl-Jasmonates-atom5" elementType="C" x2="-25176.0" y2="-10944.0"/> <atom id="Methyl-Jasmonates-atom6" elementType="C" x2="-11528.0" y2="-15770.0"/> <atom id="Methyl-Jasmonates-atom7" elementType="C" x2="11694.0" y2="-14441.0"/> <atom id="Methyl-Jasmonates-atom8" elementType="O" x2="9944.0" y2="-1206.0"/> <atom id="Methyl-Jasmonates-atom9" elementType="C" x2="-20931.0" y2="-3205.0"/> <atom id="Methyl-Jasmonates-atom10" elementType="C" x2="-3371.0" y2="-7200.0"/> <atom id="Methyl-Jasmonates-atom11" elementType="O" x2="9944.0" y2="-8280.0"/> <atom id="Methyl-Jasmonates-atom12" elementType="C" x2="4202.0" y2="-16022.0"/> <atom id="Methyl-Jasmonates-atom13" elementType="C" x2="-11528.0" y2="-5201.0"/> <atom id="Methyl-Jasmonates-atom14" elementType="C" x2="4454.0" y2="-4952.0"/> <atom id="Methyl-Jasmonates-atom15" elementType="C" x2="-20931.0" y2="-18018.0"/> <atom id="Methyl-Jasmonates-atom16" elementType="C" x2="-3288.0" y2="-13857.0"/> <bond id="Methyl-Jasmonates-bond1" atomRefs="Methyl-Jasmonates-atom16 Methyl-Jasmonates-atom6" order="1"/> <bond id="Methyl-Jasmonates-bond2" atomRefs="Methyl-Jasmonates-atom15 Methyl-Jasmonates-atom4" order="2"/> <bond id="Methyl-Jasmonates-bond3" atomRefs="Methyl-Jasmonates-atom15 Methyl-Jasmonates-atom5" order="1"/> <bond id="Methyl-Jasmonates-bond4" atomRefs="Methyl-Jasmonates-atom13 Methyl-Jasmonates-atom10" order="1"/> <bond id="Methyl-Jasmonates-bond5" atomRefs="Methyl-Jasmonates-atom12 Methyl-Jasmonates-atom16" order="1"/> <bond id="Methyl-Jasmonates-bond6" atomRefs="Methyl-Jasmonates-atom11 Methyl-Jasmonates-atom14" order="2"/> <bond id="Methyl-Jasmonates-bond7" atomRefs="Methyl-Jasmonates-atom10 Methyl-Jasmonates-atom14" order="1"/> <bond id="Methyl-Jasmonates-bond8" atomRefs="Methyl-Jasmonates-atom9 Methyl-Jasmonates-atom13" order="1"/> <bond id="Methyl-Jasmonates-bond9" atomRefs="Methyl-Jasmonates-atom1 Methyl-Jasmonates-atom8" order="1"/> <bond id="Methyl-Jasmonates-bond10" atomRefs="Methyl-Jasmonates-atom8 Methyl-Jasmonates-atom14" order="1"/> <bond id="Methyl-Jasmonates-bond11" atomRefs="Methyl-Jasmonates-atom7 Methyl-Jasmonates-atom12" order="2"/> <bond id="Methyl-Jasmonates-bond12" atomRefs="Methyl-Jasmonates-atom6 Methyl-Jasmonates-atom15" order="1"/> <bond id="Methyl-Jasmonates-bond13" atomRefs="Methyl-Jasmonates-atom6 Methyl-Jasmonates-atom13" order="1"/> <bond id="Methyl-Jasmonates-bond14" atomRefs="Methyl-Jasmonates-atom5 Methyl-Jasmonates-atom9" order="1"/> <bond id="Methyl-Jasmonates-bond15" atomRefs="Methyl-Jasmonates-atom3 Methyl-Jasmonates-atom2" order="1"/> <bond id="Methyl-Jasmonates-bond16" atomRefs="Methyl-Jasmonates-atom2 Methyl-Jasmonates-atom7" order="1"/> <formula concise="H 20 O 3 C 13"/> 224.299 CCC=CCC1(C(CCC1=O)CC(OC)=O)
<cml> <molecule id="Ceramides" title="a ceramide" formalCharge="0" dictRef="dictCeramides"> <atomArray> <atom id="Ceramides-atom1" elementType="C" x2="1388.0" y2="1454.0"/> <atom id="Ceramides-atom2" elementType="C" x2="1316.0" y2="1413.0"/> <atom id="Ceramides-atom3" elementType="C" x2="1459.0" y2="1413.0"/> <atom id="Ceramides-atom4" elementType="C" x2="1245.0" y2="1454.0"/> <atom id="Ceramides-atom5" elementType="C" x2="1531.0" y2="1454.0"/> <atom id="Ceramides-atom6" elementType="C" x2="1602.0" y2="1413.0"/> <atom id="Ceramides-atom7" elementType="O" x2="1459.0" y2="1331.0"/> <atom id="Ceramides-atom8" elementType="O" x2="1674.0" y2="1454.0"/> <atom id="Ceramides-atom9" elementType="N" x2="1531.0" y2="1537.0"/> <atom id="Ceramides-atom10" elementType="R" x2="1388.0" y2="1537.0"/> <atom id="Ceramides-atom11" elementType="C" x2="1459.0" y2="1578.0"/> <atom id="Ceramides-atom12" elementType="O" x2="1459.0" y2="1661.0"/> <atom id="Ceramides-atom13" elementType="C" x2="959.0" y2="1454.0"/> <atom id="Ceramides-atom14" elementType="C" x2="888.0" y2="1413.0"/> <atom id="Ceramides-atom15" elementType="C" x2="1102.0" y2="1454.0"/> <atom id="Ceramides-atom16" elementType="C" x2="1031.0" y2="1413.0"/> <atom id="Ceramides-atom17" elementType="C" x2="1173.0" y2="1413.0"/> <atom id="Ceramides-atom18" elementType="C" x2="888.0" y2="1331.0"/> <atom id="Ceramides-atom19" elementType="C" x2="959.0" y2="1290.0"/> <atom id="Ceramides-atom20" elementType="C" x2="1031.0" y2="1331.0"/> <atom id="Ceramides-atom21" elementType="C" x2="1102.0" y2="1290.0"/> <atom id="Ceramides-atom22" elementType="C" x2="1174.0" y2="1332.0"/> <atom id="Ceramides-atom23" elementType="C" x2="1245.0" y2="1291.0"/> <atom id="Ceramides-atom24" elementType="C" x2="1317.0" y2="1332.0"/> </atomArray> <bondArray> <bond id="Ceramides-bond1" atomRefs="Ceramides-atom1 Ceramides-atom2" order="2"/> <bond id="Ceramides-bond2" atomRefs="Ceramides-atom1 Ceramides-atom3" order="1"/> <bond id="Ceramides-bond3" atomRefs="Ceramides-atom3 Ceramides-atom7" order="1"/> <bond id="Ceramides-bond4" atomRefs="Ceramides-atom2 Ceramides-atom4" order="1"/> <bond id="Ceramides-bond5" atomRefs="Ceramides-atom3 Ceramides-atom5" order="1"/> <bond id="Ceramides-bond6" atomRefs="Ceramides-atom5 Ceramides-atom9" order="1"/> <bond id="Ceramides-bond7" atomRefs="Ceramides-atom5 Ceramides-atom6" order="1"/> <bond id="Ceramides-bond8" atomRefs="Ceramides-atom6 Ceramides-atom8" order="1"/> <bond id="Ceramides-bond9" atomRefs="Ceramides-atom9 Ceramides-atom11" order="1"/> <bond id="Ceramides-bond10" atomRefs="Ceramides-atom11 Ceramides-atom10" order="1"/> <bond id="Ceramides-bond11" atomRefs="Ceramides-atom11 Ceramides-atom12" order="2"/> <bond id="Ceramides-bond12" atomRefs="Ceramides-atom14 Ceramides-atom13" order="1"/> <bond id="Ceramides-bond13" atomRefs="Ceramides-atom16 Ceramides-atom15" order="1"/> <bond id="Ceramides-bond14" atomRefs="Ceramides-atom13 Ceramides-atom16" order="1"/> <bond id="Ceramides-bond15" atomRefs="Ceramides-atom17 Ceramides-atom4" order="1"/> <bond id="Ceramides-bond16" atomRefs="Ceramides-atom15 Ceramides-atom17" order="1"/> <bond id="Ceramides-bond17" atomRefs="Ceramides-atom14 Ceramides-atom18" order="1"/> <bond id="Ceramides-bond18" atomRefs="Ceramides-atom18 Ceramides-atom19" order="1"/> <bond id="Ceramides-bond19" atomRefs="Ceramides-atom19 Ceramides-atom20" order="1"/> <bond id="Ceramides-bond20" atomRefs="Ceramides-atom20 Ceramides-atom21" order="1"/> <bond id="Ceramides-bond21" atomRefs="Ceramides-atom21 Ceramides-atom22" order="1"/> <bond id="Ceramides-bond22" atomRefs="Ceramides-atom22 Ceramides-atom23" order="1"/> <bond id="Ceramides-bond23" atomRefs="Ceramides-atom23 Ceramides-atom24" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C(NC(=O)[R])C(O)C=CCCCCCCCCCCCCC</string> </molecule> </cml>
<atom id="5-METHYLTHIOTUBERCIDIN-atom1" elementType="C" x2="0.0" y2="-14099.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom2" elementType="N" x2="70578.0" y2="-18564.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom3" elementType="O" x2="19523.0" y2="0.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom4" elementType="O" x2="37472.0" y2="0.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom5" elementType="C" x2="58091.0" y2="-661.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom6" elementType="C" x2="53817.0" y2="-24916.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom7" elementType="C" x2="45567.0" y2="-24916.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom8" elementType="C" x2="13977.0" y2="-17070.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom9" elementType="N" x2="64766.0" y2="-5510.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom10" elementType="N" x2="50555.0" y2="-4016.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom11" elementType="O" x2="28498.0" y2="-19370.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom12" elementType="S" x2="7846.0" y2="-11549.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom13" elementType="C" x2="63903.0" y2="-13714.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom14" elementType="C" x2="56367.0" y2="-17070.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom15" elementType="C" x2="49692.0" y2="-12221.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom16" elementType="C" x2="24373.0" y2="-6674.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom17" elementType="C" x2="32623.0" y2="-6674.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom18" elementType="C" x2="21823.0" y2="-14520.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom19" elementType="C" x2="35172.0" y2="-14520.0"/> <atom id="5-METHYLTHIOTUBERCIDIN-atom20" elementType="N" x2="43018.0" y2="-17070.0"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond1" atomRefs="5-METHYLTHIOTUBERCIDIN-atom19 5-METHYLTHIOTUBERCIDIN-atom20" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond2" atomRefs="5-METHYLTHIOTUBERCIDIN-atom17 5-METHYLTHIOTUBERCIDIN-atom19" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond3" atomRefs="5-METHYLTHIOTUBERCIDIN-atom16 5-METHYLTHIOTUBERCIDIN-atom18" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond4" atomRefs="5-METHYLTHIOTUBERCIDIN-atom16 5-METHYLTHIOTUBERCIDIN-atom17" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond5" atomRefs="5-METHYLTHIOTUBERCIDIN-atom15 5-METHYLTHIOTUBERCIDIN-atom20" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond6" atomRefs="5-METHYLTHIOTUBERCIDIN-atom15 5-METHYLTHIOTUBERCIDIN-atom14" order="2"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond7" atomRefs="5-METHYLTHIOTUBERCIDIN-atom14 5-METHYLTHIOTUBERCIDIN-atom13" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond8" atomRefs="5-METHYLTHIOTUBERCIDIN-atom11 5-METHYLTHIOTUBERCIDIN-atom19" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond9" atomRefs="5-METHYLTHIOTUBERCIDIN-atom11 5-METHYLTHIOTUBERCIDIN-atom18" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond10" atomRefs="5-METHYLTHIOTUBERCIDIN-atom10 5-METHYLTHIOTUBERCIDIN-atom15" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond11" atomRefs="5-METHYLTHIOTUBERCIDIN-atom13 5-METHYLTHIOTUBERCIDIN-atom9" order="2"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond12" atomRefs="5-METHYLTHIOTUBERCIDIN-atom18 5-METHYLTHIOTUBERCIDIN-atom8" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond13" atomRefs="5-METHYLTHIOTUBERCIDIN-atom8 5-METHYLTHIOTUBERCIDIN-atom12" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond14" atomRefs="5-METHYLTHIOTUBERCIDIN-atom7 5-METHYLTHIOTUBERCIDIN-atom20" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond15" atomRefs="5-METHYLTHIOTUBERCIDIN-atom6 5-METHYLTHIOTUBERCIDIN-atom14" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond16" atomRefs="5-METHYLTHIOTUBERCIDIN-atom6 5-METHYLTHIOTUBERCIDIN-atom7" order="2"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond17" atomRefs="5-METHYLTHIOTUBERCIDIN-atom5 5-METHYLTHIOTUBERCIDIN-atom10" order="2"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond18" atomRefs="5-METHYLTHIOTUBERCIDIN-atom9 5-METHYLTHIOTUBERCIDIN-atom5" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond19" atomRefs="5-METHYLTHIOTUBERCIDIN-atom17 5-METHYLTHIOTUBERCIDIN-atom4" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond20" atomRefs="5-METHYLTHIOTUBERCIDIN-atom16 5-METHYLTHIOTUBERCIDIN-atom3" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond21" atomRefs="5-METHYLTHIOTUBERCIDIN-atom2 5-METHYLTHIOTUBERCIDIN-atom13" order="1"/> <bond id="5-METHYLTHIOTUBERCIDIN-bond22" atomRefs="5-METHYLTHIOTUBERCIDIN-atom1 5-METHYLTHIOTUBERCIDIN-atom12" order="1"/> <formula concise="H 16 S 1 O 3 N 4 C 12"/> 296.343 C1(N=C(N)C2(C=CN(C(N=1)=2)C3(OC(CSC)C(O)C(O)3)))
<cml> <molecule id="L-1-PHOSPHATIDYL-SERINE" title="an L-1-phosphatidylserine" formalCharge="-1" dictRef="dictL-1-PHOSPHATIDYL-SERINE"> <atomArray> <atom id="L-1-PHOSPHATIDYL-SERINE-atom1" elementType="O" x2="48450.0" y2="-29549.0" formalCharge="-1"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom2" elementType="O" x2="1900.0" y2="-29549.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom3" elementType="O" x2="10675.0" y2="-37877.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom4" elementType="C" x2="-19814.0" y2="-25533.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom5" elementType="O" x2="41312.0" y2="-42190.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom6" elementType="P" x2="10675.0" y2="-29549.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom7" elementType="C" x2="27629.0" y2="-33862.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom8" elementType="C" x2="34619.0" y2="-29697.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom9" elementType="C" x2="-18030.0" y2="-41149.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom10" elementType="O" x2="-12675.0" y2="-36985.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom11" elementType="O" x2="-27250.0" y2="-29549.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom12" elementType="O" x2="10675.0" y2="-21220.0" formalCharge="-1"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom13" elementType="O" x2="18408.0" y2="-29549.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom14" elementType="R1" x2="-41677.0" y2="-29549.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom15" elementType="C" x2="-34389.0" y2="-25533.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom16" elementType="O" x2="-34389.0" y2="-17205.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom17" elementType="O" x2="-26358.0" y2="-41149.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom18" elementType="C" x2="41312.0" y2="-33862.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom19" elementType="C" x2="-12675.0" y2="-29549.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom20" elementType="R2" x2="-11188.0" y2="-45760.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom21" elementType="C" x2="-5388.0" y2="-25533.0"/> <atom id="L-1-PHOSPHATIDYL-SERINE-atom22" elementType="N" x2="34619.0" y2="-21369.0" formalCharge="1"/> </atomArray> <bondArray> <bond id="L-1-PHOSPHATIDYL-SERINE-bond1" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom8 L-1-PHOSPHATIDYL-SERINE-atom22" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond2" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom21 L-1-PHOSPHATIDYL-SERINE-atom2" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond3" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom20 L-1-PHOSPHATIDYL-SERINE-atom9" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond4" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom19 L-1-PHOSPHATIDYL-SERINE-atom21" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond5" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom18 L-1-PHOSPHATIDYL-SERINE-atom8" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond6" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom17 L-1-PHOSPHATIDYL-SERINE-atom9" order="2"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond7" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom16 L-1-PHOSPHATIDYL-SERINE-atom15" order="2"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond8" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom15 L-1-PHOSPHATIDYL-SERINE-atom11" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond9" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom14 L-1-PHOSPHATIDYL-SERINE-atom15" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond10" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom13 L-1-PHOSPHATIDYL-SERINE-atom6" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond11" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom12 L-1-PHOSPHATIDYL-SERINE-atom6" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond12" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom11 L-1-PHOSPHATIDYL-SERINE-atom4" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond13" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom19 L-1-PHOSPHATIDYL-SERINE-atom10" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond14" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom9 L-1-PHOSPHATIDYL-SERINE-atom10" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond15" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom8 L-1-PHOSPHATIDYL-SERINE-atom7" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond16" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom7 L-1-PHOSPHATIDYL-SERINE-atom13" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond17" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom5 L-1-PHOSPHATIDYL-SERINE-atom18" order="2"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond18" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom4 L-1-PHOSPHATIDYL-SERINE-atom19" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond19" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom3 L-1-PHOSPHATIDYL-SERINE-atom6" order="2"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond20" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom2 L-1-PHOSPHATIDYL-SERINE-atom6" order="1"/> <bond id="L-1-PHOSPHATIDYL-SERINE-bond21" atomRefs="L-1-PHOSPHATIDYL-SERINE-atom1 L-1-PHOSPHATIDYL-SERINE-atom18" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(OCC(COC([R1])=O)OC(=O)[R2])(=O)[O-])C(C([O-])=O)[N+]</string> </molecule> </cml>
<atom id="3-HYDROXY-L-KYNURENINE-atom1" elementType="O" x2="-43530.0" y2="72260.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom2" elementType="O" x2="173680.0" y2="-128040.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom3" elementType="C" x2="-186350.0" y2="-9720.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom4" elementType="C" x2="-114520.0" y2="-51130.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom5" elementType="C" x2="105220.0" y2="1270.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom6" elementType="C" x2="27470.0" y2="-51130.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom7" elementType="C" x2="-43530.0" y2="-9720.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom8" elementType="N" x2="-45220.0" y2="-177900.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom9" elementType="O" x2="-186350.0" y2="-256500.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom10" elementType="C" x2="-186350.0" y2="-174520.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom11" elementType="C" x2="-114520.0" y2="-133960.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom12" elementType="O" x2="255660.0" y2="-46060.0" formalCharge="-1"/> <atom id="3-HYDROXY-L-KYNURENINE-atom13" elementType="N" x2="105220.0" y2="83250.0" formalCharge="1"/> <atom id="3-HYDROXY-L-KYNURENINE-atom14" elementType="C" x2="173680.0" y2="-46060.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom15" elementType="C" x2="-256500.0" y2="-133960.0"/> <atom id="3-HYDROXY-L-KYNURENINE-atom16" elementType="C" x2="-256500.0" y2="-51130.0"/> <bond id="3-HYDROXY-L-KYNURENINE-bond1" atomRefs="3-HYDROXY-L-KYNURENINE-atom16 3-HYDROXY-L-KYNURENINE-atom3" order="2"/> <bond id="3-HYDROXY-L-KYNURENINE-bond2" atomRefs="3-HYDROXY-L-KYNURENINE-atom15 3-HYDROXY-L-KYNURENINE-atom16" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond3" atomRefs="3-HYDROXY-L-KYNURENINE-atom14 3-HYDROXY-L-KYNURENINE-atom5" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond4" atomRefs="3-HYDROXY-L-KYNURENINE-atom13 3-HYDROXY-L-KYNURENINE-atom5" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond5" atomRefs="3-HYDROXY-L-KYNURENINE-atom12 3-HYDROXY-L-KYNURENINE-atom14" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond6" atomRefs="3-HYDROXY-L-KYNURENINE-atom4 3-HYDROXY-L-KYNURENINE-atom11" order="2"/> <bond id="3-HYDROXY-L-KYNURENINE-bond7" atomRefs="3-HYDROXY-L-KYNURENINE-atom10 3-HYDROXY-L-KYNURENINE-atom15" order="2"/> <bond id="3-HYDROXY-L-KYNURENINE-bond8" atomRefs="3-HYDROXY-L-KYNURENINE-atom11 3-HYDROXY-L-KYNURENINE-atom10" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond9" atomRefs="3-HYDROXY-L-KYNURENINE-atom9 3-HYDROXY-L-KYNURENINE-atom10" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond10" atomRefs="3-HYDROXY-L-KYNURENINE-atom8 3-HYDROXY-L-KYNURENINE-atom11" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond11" atomRefs="3-HYDROXY-L-KYNURENINE-atom7 3-HYDROXY-L-KYNURENINE-atom4" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond12" atomRefs="3-HYDROXY-L-KYNURENINE-atom6 3-HYDROXY-L-KYNURENINE-atom7" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond13" atomRefs="3-HYDROXY-L-KYNURENINE-atom5 3-HYDROXY-L-KYNURENINE-atom6" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond14" atomRefs="3-HYDROXY-L-KYNURENINE-atom3 3-HYDROXY-L-KYNURENINE-atom4" order="1"/> <bond id="3-HYDROXY-L-KYNURENINE-bond15" atomRefs="3-HYDROXY-L-KYNURENINE-atom2 3-HYDROXY-L-KYNURENINE-atom14" order="2"/> <bond id="3-HYDROXY-L-KYNURENINE-bond16" atomRefs="3-HYDROXY-L-KYNURENINE-atom1 3-HYDROXY-L-KYNURENINE-atom7" order="2"/> <formula concise="H 12 N 2 C 10 O 4"/> 224.216 C1(C(C(=O)CC([N+])C(=O)[O-])=C(N)C(O)=CC=1) Alanine, 3-(3-hydroxyanthraniloyl)-, L-
<atom id="EIF5A-LYSINE-atom1" elementType="N" x2="-23982.0" y2="-15896.0"/> <atom id="EIF5A-LYSINE-atom2" elementType="C" x2="-16838.0" y2="-20021.0"/> <atom id="EIF5A-LYSINE-atom3" elementType="C" x2="-9693.0" y2="-15896.0"/> <atom id="EIF5A-LYSINE-atom4" elementType="O" x2="-9693.0" y2="-7646.0"/> <atom id="EIF5A-LYSINE-atom5" elementType="EIF5A" x2="-2548.0" y2="-20021.0"/> <atom id="EIF5A-LYSINE-atom6" elementType="C" x2="-16838.0" y2="-28271.0"/> <atom id="EIF5A-LYSINE-atom7" elementType="C" x2="-9693.0" y2="-32396.0"/> <atom id="EIF5A-LYSINE-atom8" elementType="C" x2="-9693.0" y2="-40646.0"/> <atom id="EIF5A-LYSINE-atom9" elementType="C" x2="-2548.0" y2="-44771.0"/> <atom id="EIF5A-LYSINE-atom10" elementType="N" x2="-2548.0" y2="-53021.0"/> <atom id="EIF5A-LYSINE-atom11" elementType="EIF5A" x2="-31127.0" y2="-20022.0"/> <bond id="EIF5A-LYSINE-bond1" atomRefs="EIF5A-LYSINE-atom1 EIF5A-LYSINE-atom2" order="1"/> <bond id="EIF5A-LYSINE-bond2" atomRefs="EIF5A-LYSINE-atom2 EIF5A-LYSINE-atom3" order="1"/> <bond id="EIF5A-LYSINE-bond3" atomRefs="EIF5A-LYSINE-atom2 EIF5A-LYSINE-atom6" order="1"/> <bond id="EIF5A-LYSINE-bond4" atomRefs="EIF5A-LYSINE-atom3 EIF5A-LYSINE-atom5" order="1"/> <bond id="EIF5A-LYSINE-bond5" atomRefs="EIF5A-LYSINE-atom3 EIF5A-LYSINE-atom4" order="2"/> <bond id="EIF5A-LYSINE-bond6" atomRefs="EIF5A-LYSINE-atom6 EIF5A-LYSINE-atom7" order="1"/> <bond id="EIF5A-LYSINE-bond7" atomRefs="EIF5A-LYSINE-atom7 EIF5A-LYSINE-atom8" order="1"/> <bond id="EIF5A-LYSINE-bond8" atomRefs="EIF5A-LYSINE-atom8 EIF5A-LYSINE-atom9" order="1"/> <bond id="EIF5A-LYSINE-bond9" atomRefs="EIF5A-LYSINE-atom9 EIF5A-LYSINE-atom10" order="1"/> <bond id="EIF5A-LYSINE-bond10" atomRefs="EIF5A-LYSINE-atom1 EIF5A-LYSINE-atom11" order="1"/> <formula concise=""/> C(=O)([an eIF5A protein])C(CCCCN)N[an eIF5A protein]
<cml> <molecule id="A-LIPID-HYDROPEROXIDE" title="a lipid hydroperoxide" formalCharge="0" dictRef="dictA-LIPID-HYDROPEROXIDE"> <atomArray> <atom id="A-LIPID-HYDROPEROXIDE-atom1" elementType="O" x2="2425.0" y2="0.0"/> <atom id="A-LIPID-HYDROPEROXIDE-atom2" elementType="R" x2="0.0" y2="0.0"/> <atom id="A-LIPID-HYDROPEROXIDE-atom3" elementType="O" x2="1212.0" y2="-700.0"/> </atomArray> <bondArray> <bond id="A-LIPID-HYDROPEROXIDE-bond1" atomRefs="A-LIPID-HYDROPEROXIDE-atom2 A-LIPID-HYDROPEROXIDE-atom3" order="1"/> <bond id="A-LIPID-HYDROPEROXIDE-bond2" atomRefs="A-LIPID-HYDROPEROXIDE-atom1 A-LIPID-HYDROPEROXIDE-atom3" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">OO[R]</string> </molecule> </cml>
<cml> <molecule id="Glycerophosphodiesters" title="a glycerophosphodiester" formalCharge="-1" dictRef="dictGlycerophosphodiesters"> <atomArray> <atom id="Glycerophosphodiesters-atom1" elementType="C" x2="-3188.0" y2="-1104.0"/> <atom id="Glycerophosphodiesters-atom2" elementType="O" x2="-2473.0" y2="-1517.0"/> <atom id="Glycerophosphodiesters-atom3" elementType="P" x2="-1759.0" y2="-1104.0"/> <atom id="Glycerophosphodiesters-atom4" elementType="O" x2="-2171.0" y2="-390.0" formalCharge="-1"/> <atom id="Glycerophosphodiesters-atom5" elementType="O" x2="-1346.0" y2="-1819.0"/> <atom id="Glycerophosphodiesters-atom6" elementType="O" x2="-1044.0" y2="-692.0"/> <atom id="Glycerophosphodiesters-atom7" elementType="R" x2="-330.0" y2="-1104.0"/> <atom id="Glycerophosphodiesters-atom8" elementType="C" x2="-3902.0" y2="-1517.0"/> <atom id="Glycerophosphodiesters-atom9" elementType="C" x2="-4617.0" y2="-1104.0"/> <atom id="Glycerophosphodiesters-atom10" elementType="O" x2="-5331.0" y2="-1517.0"/> <atom id="Glycerophosphodiesters-atom11" elementType="O" x2="-3902.0" y2="-2342.0"/> </atomArray> <bondArray> <bond id="Glycerophosphodiesters-bond1" atomRefs="Glycerophosphodiesters-atom1 Glycerophosphodiesters-atom2" order="1"/> <bond id="Glycerophosphodiesters-bond2" atomRefs="Glycerophosphodiesters-atom2 Glycerophosphodiesters-atom3" order="1"/> <bond id="Glycerophosphodiesters-bond3" atomRefs="Glycerophosphodiesters-atom3 Glycerophosphodiesters-atom4" order="1"/> <bond id="Glycerophosphodiesters-bond4" atomRefs="Glycerophosphodiesters-atom3 Glycerophosphodiesters-atom5" order="2"/> <bond id="Glycerophosphodiesters-bond5" atomRefs="Glycerophosphodiesters-atom3 Glycerophosphodiesters-atom6" order="1"/> <bond id="Glycerophosphodiesters-bond6" atomRefs="Glycerophosphodiesters-atom6 Glycerophosphodiesters-atom7" order="1"/> <bond id="Glycerophosphodiesters-bond7" atomRefs="Glycerophosphodiesters-atom1 Glycerophosphodiesters-atom8" order="1"/> <bond id="Glycerophosphodiesters-bond8" atomRefs="Glycerophosphodiesters-atom8 Glycerophosphodiesters-atom9" order="1"/> <bond id="Glycerophosphodiesters-bond9" atomRefs="Glycerophosphodiesters-atom9 Glycerophosphodiesters-atom10" order="1"/> <bond id="Glycerophosphodiesters-bond10" atomRefs="Glycerophosphodiesters-atom8 Glycerophosphodiesters-atom11" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(O)CO)OP(O[R])(=O)[O-]</string> </molecule> </cml>
<atom id="L-ALPHA-ALANINE-atom1" elementType="C" x2="1271.0" y2="1040.0"/> <atom id="L-ALPHA-ALANINE-atom2" elementType="C" x2="1205.0" y2="996.0"/> <atom id="L-ALPHA-ALANINE-atom3" elementType="C" x2="1343.0" y2="1000.0"/> <atom id="L-ALPHA-ALANINE-atom4" elementType="N" x2="1274.0" y2="1122.0" formalCharge="1"/> <atom id="L-ALPHA-ALANINE-atom5" elementType="O" x2="1133.0" y2="1036.0" formalCharge="-1"/> <atom id="L-ALPHA-ALANINE-atom6" elementType="O" x2="1201.0" y2="912.0"/> <bond id="L-ALPHA-ALANINE-bond1" atomRefs="L-ALPHA-ALANINE-atom1 L-ALPHA-ALANINE-atom2" order="1"/> <bond id="L-ALPHA-ALANINE-bond2" atomRefs="L-ALPHA-ALANINE-atom1 L-ALPHA-ALANINE-atom3" order="1"/> <bond id="L-ALPHA-ALANINE-bond3" atomRefs="L-ALPHA-ALANINE-atom1 L-ALPHA-ALANINE-atom4" order="1"/> <bond id="L-ALPHA-ALANINE-bond4" atomRefs="L-ALPHA-ALANINE-atom2 L-ALPHA-ALANINE-atom5" order="1"/> <bond id="L-ALPHA-ALANINE-bond5" atomRefs="L-ALPHA-ALANINE-atom2 L-ALPHA-ALANINE-atom6" order="2"/> <formula concise="H 7 O 2 N 1 C 3"/> 89.094 C(=O)([O-])C([N+])C
<cml> <molecule id="CHONDROITIN-46-DISULFATE" title="[chondroitin]-4,6-di-O-sulfo-N-acetyl-D-galactosamine" formalCharge="-2" dictRef="dictCHONDROITIN-46-DISULFATE"> <atomArray> <atom id="CHONDROITIN-46-DISULFATE-atom1" elementType="S" x2="1466.0" y2="1215.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom2" elementType="O" x2="1694.0" y2="1323.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom3" elementType="O" x2="1693.0" y2="1050.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom4" elementType="O" x2="1836.0" y2="1051.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom5" elementType="O" x2="1550.0" y2="1215.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom6" elementType="O" x2="1763.0" y2="1341.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom7" elementType="O" x2="1466.0" y2="1298.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom8" elementType="O" x2="1466.0" y2="1132.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom9" elementType="O" x2="1384.0" y2="1215.0" formalCharge="-1"/> <atom id="CHONDROITIN-46-DISULFATE-atom10" elementType="N" x2="1836.0" y2="1215.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom11" elementType="C" x2="1694.0" y2="1216.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom12" elementType="C" x2="1766.0" y2="1175.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom13" elementType="C" x2="1622.0" y2="1174.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom14" elementType="C" x2="1766.0" y2="1092.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom15" elementType="C" x2="1622.0" y2="1092.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom16" elementType="C" x2="1550.0" y2="1050.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom17" elementType="C" x2="1836.0" y2="1299.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom18" elementType="C" x2="1908.0" y2="1340.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom19" elementType="R2" x2="1623.0" y2="1364.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom20" elementType="R1" x2="1836.0" y2="969.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom21" elementType="O" x2="1467.0" y2="1050.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom22" elementType="S" x2="1384.0" y2="1050.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom23" elementType="O" x2="1302.0" y2="1050.0" formalCharge="-1"/> <atom id="CHONDROITIN-46-DISULFATE-atom24" elementType="O" x2="1384.0" y2="1133.0"/> <atom id="CHONDROITIN-46-DISULFATE-atom25" elementType="O" x2="1384.0" y2="968.0"/> </atomArray> <bondArray> <bond id="CHONDROITIN-46-DISULFATE-bond1" atomRefs="CHONDROITIN-46-DISULFATE-atom1 CHONDROITIN-46-DISULFATE-atom5" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond2" atomRefs="CHONDROITIN-46-DISULFATE-atom1 CHONDROITIN-46-DISULFATE-atom7" order="2"/> <bond id="CHONDROITIN-46-DISULFATE-bond3" atomRefs="CHONDROITIN-46-DISULFATE-atom1 CHONDROITIN-46-DISULFATE-atom8" order="2"/> <bond id="CHONDROITIN-46-DISULFATE-bond4" atomRefs="CHONDROITIN-46-DISULFATE-atom1 CHONDROITIN-46-DISULFATE-atom9" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond5" atomRefs="CHONDROITIN-46-DISULFATE-atom11 CHONDROITIN-46-DISULFATE-atom2" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond6" atomRefs="CHONDROITIN-46-DISULFATE-atom3 CHONDROITIN-46-DISULFATE-atom14" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond7" atomRefs="CHONDROITIN-46-DISULFATE-atom3 CHONDROITIN-46-DISULFATE-atom15" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond8" atomRefs="CHONDROITIN-46-DISULFATE-atom14 CHONDROITIN-46-DISULFATE-atom4" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond9" atomRefs="CHONDROITIN-46-DISULFATE-atom13 CHONDROITIN-46-DISULFATE-atom5" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond10" atomRefs="CHONDROITIN-46-DISULFATE-atom6 CHONDROITIN-46-DISULFATE-atom17" order="2"/> <bond id="CHONDROITIN-46-DISULFATE-bond11" atomRefs="CHONDROITIN-46-DISULFATE-atom12 CHONDROITIN-46-DISULFATE-atom10" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond12" atomRefs="CHONDROITIN-46-DISULFATE-atom10 CHONDROITIN-46-DISULFATE-atom17" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond13" atomRefs="CHONDROITIN-46-DISULFATE-atom11 CHONDROITIN-46-DISULFATE-atom12" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond14" atomRefs="CHONDROITIN-46-DISULFATE-atom11 CHONDROITIN-46-DISULFATE-atom13" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond15" atomRefs="CHONDROITIN-46-DISULFATE-atom12 CHONDROITIN-46-DISULFATE-atom14" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond16" atomRefs="CHONDROITIN-46-DISULFATE-atom13 CHONDROITIN-46-DISULFATE-atom15" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond17" atomRefs="CHONDROITIN-46-DISULFATE-atom15 CHONDROITIN-46-DISULFATE-atom16" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond18" atomRefs="CHONDROITIN-46-DISULFATE-atom17 CHONDROITIN-46-DISULFATE-atom18" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond19" atomRefs="CHONDROITIN-46-DISULFATE-atom2 CHONDROITIN-46-DISULFATE-atom19" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond20" atomRefs="CHONDROITIN-46-DISULFATE-atom4 CHONDROITIN-46-DISULFATE-atom20" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond21" atomRefs="CHONDROITIN-46-DISULFATE-atom16 CHONDROITIN-46-DISULFATE-atom21" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond22" atomRefs="CHONDROITIN-46-DISULFATE-atom21 CHONDROITIN-46-DISULFATE-atom22" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond23" atomRefs="CHONDROITIN-46-DISULFATE-atom22 CHONDROITIN-46-DISULFATE-atom23" order="1"/> <bond id="CHONDROITIN-46-DISULFATE-bond24" atomRefs="CHONDROITIN-46-DISULFATE-atom22 CHONDROITIN-46-DISULFATE-atom24" order="2"/> <bond id="CHONDROITIN-46-DISULFATE-bond25" atomRefs="CHONDROITIN-46-DISULFATE-atom22 CHONDROITIN-46-DISULFATE-atom25" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OS(=O)(=O)[O-])C1(C(C(C(C(O[R1])O1)NC(C)=O)O[R2])OS([O-])(=O)=O)</string> </molecule> </cml>
<cml> <molecule id="Cyclic-2-3-Ribonucleoside-Monophosphates" title="a nucleoside 2',3'-cyclic phosphate" formalCharge="-1" dictRef="dictCyclic-2-3-Ribonucleoside-Monophosphates"> <atomArray> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom1" elementType="O" x2="140640.0" y2="0.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom2" elementType="O" x2="0.0" y2="-225370.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom3" elementType="O" x2="273260.0" y2="-1170.0" formalCharge="-1"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom4" elementType="C" x2="61310.0" y2="-280580.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom5" elementType="O" x2="206520.0" y2="-303570.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom6" elementType="O" x2="139770.0" y2="-98160.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom7" elementType="O" x2="273260.0" y2="-98160.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom8" elementType="C" x2="139770.0" y2="-255080.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom9" elementType="C" x2="165270.0" y2="-176620.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom10" elementType="C" x2="247770.0" y2="-176620.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom11" elementType="C" x2="273260.0" y2="-255080.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom12" elementType="R" x2="351720.0" y2="-280580.0"/> <atom id="Cyclic-2-3-Ribonucleoside-Monophosphates-atom13" elementType="P" x2="206520.0" y2="-49660.0"/> </atomArray> <bondArray> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond1" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom1 Cyclic-2-3-Ribonucleoside-Monophosphates-atom13" order="2"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond2" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom2 Cyclic-2-3-Ribonucleoside-Monophosphates-atom4" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond3" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom3 Cyclic-2-3-Ribonucleoside-Monophosphates-atom13" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond4" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom8 Cyclic-2-3-Ribonucleoside-Monophosphates-atom4" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond5" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom5 Cyclic-2-3-Ribonucleoside-Monophosphates-atom8" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond6" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom5 Cyclic-2-3-Ribonucleoside-Monophosphates-atom11" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond7" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom9 Cyclic-2-3-Ribonucleoside-Monophosphates-atom6" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond8" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom6 Cyclic-2-3-Ribonucleoside-Monophosphates-atom13" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond9" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom10 Cyclic-2-3-Ribonucleoside-Monophosphates-atom7" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond10" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom7 Cyclic-2-3-Ribonucleoside-Monophosphates-atom13" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond11" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom8 Cyclic-2-3-Ribonucleoside-Monophosphates-atom9" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond12" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom9 Cyclic-2-3-Ribonucleoside-Monophosphates-atom10" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond13" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom10 Cyclic-2-3-Ribonucleoside-Monophosphates-atom11" order="1"/> <bond id="Cyclic-2-3-Ribonucleoside-Monophosphates-bond14" atomRefs="Cyclic-2-3-Ribonucleoside-Monophosphates-atom11 Cyclic-2-3-Ribonucleoside-Monophosphates-atom12" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C1(C2(C(C([R])O1)OP(O2)([O-])=O)))O</string> </molecule> </cml>
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atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom21 44-DIMETHYL-824-CHOLESTADIENOL-atom22" order="2"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond10" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom19 44-DIMETHYL-824-CHOLESTADIENOL-atom29" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond11" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom18 44-DIMETHYL-824-CHOLESTADIENOL-atom30" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond12" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom17 44-DIMETHYL-824-CHOLESTADIENOL-atom26" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond13" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom16 44-DIMETHYL-824-CHOLESTADIENOL-atom27" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond14" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom15 44-DIMETHYL-824-CHOLESTADIENOL-atom24" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond15" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom15 44-DIMETHYL-824-CHOLESTADIENOL-atom19" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond16" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom14 44-DIMETHYL-824-CHOLESTADIENOL-atom25" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond17" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom14 44-DIMETHYL-824-CHOLESTADIENOL-atom17" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond18" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom13 44-DIMETHYL-824-CHOLESTADIENOL-atom23" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond19" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom12 44-DIMETHYL-824-CHOLESTADIENOL-atom22" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond20" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom12 44-DIMETHYL-824-CHOLESTADIENOL-atom18" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond21" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom11 44-DIMETHYL-824-CHOLESTADIENOL-atom21" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond22" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom11 44-DIMETHYL-824-CHOLESTADIENOL-atom16" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond23" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom10 44-DIMETHYL-824-CHOLESTADIENOL-atom13" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond24" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom9 44-DIMETHYL-824-CHOLESTADIENOL-atom20" order="2"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond25" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom9 44-DIMETHYL-824-CHOLESTADIENOL-atom10" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond26" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom24 44-DIMETHYL-824-CHOLESTADIENOL-atom8" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond27" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom30 44-DIMETHYL-824-CHOLESTADIENOL-atom7" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond28" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom29 44-DIMETHYL-824-CHOLESTADIENOL-atom6" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond29" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom28 44-DIMETHYL-824-CHOLESTADIENOL-atom5" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond30" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom28 44-DIMETHYL-824-CHOLESTADIENOL-atom4" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond31" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom3 44-DIMETHYL-824-CHOLESTADIENOL-atom23" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond32" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom2 44-DIMETHYL-824-CHOLESTADIENOL-atom20" order="1"/> <bond id="44-DIMETHYL-824-CHOLESTADIENOL-bond33" atomRefs="44-DIMETHYL-824-CHOLESTADIENOL-atom1 44-DIMETHYL-824-CHOLESTADIENOL-atom20" order="1"/> <formula concise="H 48 O 1 C 29"/> 412.698 CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(C)(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))
<cml> <molecule id="CPD-8901" title="protein N6-methyl-L-lysine" formalCharge="1" dictRef="dictCPD-8901"> <atomArray> <atom id="CPD-8901-atom1" elementType="Protein" x2="-30053.0" y2="-6482.0"/> <atom id="CPD-8901-atom2" elementType="N" x2="-22908.0" y2="-10607.0"/> <atom id="CPD-8901-atom3" elementType="C" x2="-15764.0" y2="-6482.0"/> <atom id="CPD-8901-atom4" elementType="C" x2="-8619.0" y2="-10607.0"/> <atom id="CPD-8901-atom5" elementType="C" x2="-1475.0" y2="-6482.0"/> <atom id="CPD-8901-atom6" elementType="C" x2="5670.0" y2="-10607.0"/> <atom id="CPD-8901-atom7" elementType="C" x2="12815.0" y2="-6482.0"/> <atom id="CPD-8901-atom8" elementType="C" x2="19958.0" y2="-10607.0"/> <atom id="CPD-8901-atom9" elementType="N" x2="27103.0" y2="-6482.0" formalCharge="1"/> <atom id="CPD-8901-atom10" elementType="C" x2="34248.0" y2="-10607.0"/> <atom id="CPD-8901-atom11" elementType="O" x2="-15764.0" y2="1768.0"/> <atom id="CPD-8901-atom12" elementType="N" x2="-8619.0" y2="-18856.0"/> <atom id="CPD-8901-atom13" elementType="C" x2="-15764.0" y2="-22981.0"/> <atom id="CPD-8901-atom14" elementType="Protein" x2="-15764.0" y2="-31231.0"/> <atom id="CPD-8901-atom15" elementType="O" x2="-22908.0" y2="-18856.0"/> </atomArray> <bondArray> <bond id="CPD-8901-bond1" atomRefs="CPD-8901-atom1 CPD-8901-atom2" order="1"/> <bond id="CPD-8901-bond2" atomRefs="CPD-8901-atom2 CPD-8901-atom3" order="1"/> <bond id="CPD-8901-bond3" atomRefs="CPD-8901-atom3 CPD-8901-atom4" order="1"/> <bond id="CPD-8901-bond4" atomRefs="CPD-8901-atom4 CPD-8901-atom5" order="1"/> <bond id="CPD-8901-bond5" atomRefs="CPD-8901-atom5 CPD-8901-atom6" order="1"/> <bond id="CPD-8901-bond6" atomRefs="CPD-8901-atom6 CPD-8901-atom7" order="1"/> <bond id="CPD-8901-bond7" atomRefs="CPD-8901-atom7 CPD-8901-atom8" order="1"/> <bond id="CPD-8901-bond8" atomRefs="CPD-8901-atom8 CPD-8901-atom9" order="1"/> <bond id="CPD-8901-bond9" atomRefs="CPD-8901-atom9 CPD-8901-atom10" order="1"/> <bond id="CPD-8901-bond10" atomRefs="CPD-8901-atom3 CPD-8901-atom11" order="2"/> <bond id="CPD-8901-bond11" atomRefs="CPD-8901-atom4 CPD-8901-atom12" order="1"/> <bond id="CPD-8901-bond12" atomRefs="CPD-8901-atom12 CPD-8901-atom13" order="1"/> <bond id="CPD-8901-bond13" atomRefs="CPD-8901-atom13 CPD-8901-atom14" order="1"/> <bond id="CPD-8901-bond14" atomRefs="CPD-8901-atom13 CPD-8901-atom15" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C([N+]C)CCCC(NC(=O)[Protein])C(=O)N[Protein]</string> </molecule> </cml>
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x2="-356530.0" y2="35370.0"/> <atom id="S-LACTOYL-GLUTATHIONE-atom24" elementType="O" x2="-65080.0" y2="-291450.0"/> <atom id="S-LACTOYL-GLUTATHIONE-atom25" elementType="C" x2="-73570.0" y2="-49520.0"/> <bond id="S-LACTOYL-GLUTATHIONE-bond1" atomRefs="S-LACTOYL-GLUTATHIONE-atom25 S-LACTOYL-GLUTATHIONE-atom13" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond2" atomRefs="S-LACTOYL-GLUTATHIONE-atom24 S-LACTOYL-GLUTATHIONE-atom17" order="2"/> <bond id="S-LACTOYL-GLUTATHIONE-bond3" atomRefs="S-LACTOYL-GLUTATHIONE-atom23 S-LACTOYL-GLUTATHIONE-atom3" order="2"/> <bond id="S-LACTOYL-GLUTATHIONE-bond4" atomRefs="S-LACTOYL-GLUTATHIONE-atom22 S-LACTOYL-GLUTATHIONE-atom17" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond5" atomRefs="S-LACTOYL-GLUTATHIONE-atom21 S-LACTOYL-GLUTATHIONE-atom10" order="2"/> <bond id="S-LACTOYL-GLUTATHIONE-bond6" atomRefs="S-LACTOYL-GLUTATHIONE-atom20 S-LACTOYL-GLUTATHIONE-atom5" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond7" atomRefs="S-LACTOYL-GLUTATHIONE-atom19 S-LACTOYL-GLUTATHIONE-atom14" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond8" atomRefs="S-LACTOYL-GLUTATHIONE-atom18 S-LACTOYL-GLUTATHIONE-atom25" order="2"/> <bond id="S-LACTOYL-GLUTATHIONE-bond9" atomRefs="S-LACTOYL-GLUTATHIONE-atom17 S-LACTOYL-GLUTATHIONE-atom12" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond10" atomRefs="S-LACTOYL-GLUTATHIONE-atom16 S-LACTOYL-GLUTATHIONE-atom11" order="2"/> <bond id="S-LACTOYL-GLUTATHIONE-bond11" atomRefs="S-LACTOYL-GLUTATHIONE-atom15 S-LACTOYL-GLUTATHIONE-atom25" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond12" atomRefs="S-LACTOYL-GLUTATHIONE-atom13 S-LACTOYL-GLUTATHIONE-atom14" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond13" atomRefs="S-LACTOYL-GLUTATHIONE-atom12 S-LACTOYL-GLUTATHIONE-atom19" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond14" atomRefs="S-LACTOYL-GLUTATHIONE-atom11 S-LACTOYL-GLUTATHIONE-atom14" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond15" atomRefs="S-LACTOYL-GLUTATHIONE-atom10 S-LACTOYL-GLUTATHIONE-atom4" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond16" atomRefs="S-LACTOYL-GLUTATHIONE-atom9 S-LACTOYL-GLUTATHIONE-atom10" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond17" atomRefs="S-LACTOYL-GLUTATHIONE-atom8 S-LACTOYL-GLUTATHIONE-atom22" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond18" atomRefs="S-LACTOYL-GLUTATHIONE-atom7 S-LACTOYL-GLUTATHIONE-atom20" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond19" atomRefs="S-LACTOYL-GLUTATHIONE-atom6 S-LACTOYL-GLUTATHIONE-atom3" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond20" atomRefs="S-LACTOYL-GLUTATHIONE-atom5 S-LACTOYL-GLUTATHIONE-atom15" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond21" atomRefs="S-LACTOYL-GLUTATHIONE-atom4 S-LACTOYL-GLUTATHIONE-atom2" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond22" atomRefs="S-LACTOYL-GLUTATHIONE-atom3 S-LACTOYL-GLUTATHIONE-atom20" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond23" atomRefs="S-LACTOYL-GLUTATHIONE-atom2 S-LACTOYL-GLUTATHIONE-atom11" order="1"/> <bond id="S-LACTOYL-GLUTATHIONE-bond24" atomRefs="S-LACTOYL-GLUTATHIONE-atom1 S-LACTOYL-GLUTATHIONE-atom22" order="1"/> <formula concise="H 20 S 1 C 13 N 3 O 8"/> 378.376 C(NC(C(NC(CCC(C([O-])=O)[N+])=O)CSC(C(O)C)=O)=O)C([O-])=O
<cml> <molecule id="KERATAN-6-SULFATE" title="keratan sulfate" formalCharge="-2" dictRef="dictKERATAN-6-SULFATE"> <atomArray> <atom id="KERATAN-6-SULFATE-atom1" elementType="O" x2="-2946.0" y2="-6188.0"/> <atom id="KERATAN-6-SULFATE-atom2" elementType="C" x2="-10091.0" y2="-2063.0"/> <atom id="KERATAN-6-SULFATE-atom3" elementType="C" x2="-10091.0" y2="6188.0"/> <atom id="KERATAN-6-SULFATE-atom4" elementType="C" x2="-2946.0" y2="10313.0"/> <atom id="KERATAN-6-SULFATE-atom5" elementType="C" x2="4198.0" y2="6188.0"/> <atom id="KERATAN-6-SULFATE-atom6" elementType="C" x2="4198.0" y2="-2063.0"/> <atom id="KERATAN-6-SULFATE-atom7" elementType="O" x2="-30347.0" y2="10902.0"/> <atom id="KERATAN-6-SULFATE-atom8" elementType="C" x2="-37492.0" y2="15027.0"/> <atom id="KERATAN-6-SULFATE-atom9" elementType="C" x2="-37492.0" y2="23276.0"/> <atom id="KERATAN-6-SULFATE-atom10" elementType="C" x2="-30347.0" y2="27401.0"/> <atom id="KERATAN-6-SULFATE-atom11" elementType="C" x2="-23203.0" y2="23276.0"/> 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id="CPD1G-83-bond1" atomRefs="CPD1G-83-atom2 CPD1G-83-atom1" order="1"/> <bond id="CPD1G-83-bond2" atomRefs="CPD1G-83-atom3 CPD1G-83-atom2" order="1"/> <bond id="CPD1G-83-bond3" atomRefs="CPD1G-83-atom9 CPD1G-83-atom2" order="1"/> <bond id="CPD1G-83-bond4" atomRefs="CPD1G-83-atom3 CPD1G-83-atom4" order="1"/> <bond id="CPD1G-83-bond5" atomRefs="CPD1G-83-atom5 CPD1G-83-atom3" order="1"/> <bond id="CPD1G-83-bond6" atomRefs="CPD1G-83-atom5 CPD1G-83-atom6" order="1"/> <bond id="CPD1G-83-bond7" atomRefs="CPD1G-83-atom7 CPD1G-83-atom5" order="1"/> <bond id="CPD1G-83-bond8" atomRefs="CPD1G-83-atom8 CPD1G-83-atom7" order="1"/> <bond id="CPD1G-83-bond9" atomRefs="CPD1G-83-atom9 CPD1G-83-atom8" order="1"/> <bond id="CPD1G-83-bond10" atomRefs="CPD1G-83-atom8 CPD1G-83-atom10" order="1"/> <bond id="CPD1G-83-bond11" atomRefs="CPD1G-83-atom11 CPD1G-83-atom10" order="1"/> <bond id="CPD1G-83-bond12" atomRefs="CPD1G-83-atom11 CPD1G-83-atom12" order="1"/> <bond id="CPD1G-83-bond13" atomRefs="CPD1G-83-atom12 CPD1G-83-atom14" order="1"/> <bond id="CPD1G-83-bond14" atomRefs="CPD1G-83-atom12 CPD1G-83-atom13" order="2"/> <bond id="CPD1G-83-bond15" atomRefs="CPD1G-83-atom14 CPD1G-83-atom15" order="1"/> <bond id="CPD1G-83-bond16" atomRefs="CPD1G-83-atom15 CPD1G-83-atom16" order="1"/> <bond id="CPD1G-83-bond17" atomRefs="CPD1G-83-atom16 CPD1G-83-atom17" order="1"/> <bond id="CPD1G-83-bond18" atomRefs="CPD1G-83-atom17 CPD1G-83-atom18" order="1"/> <bond id="CPD1G-83-bond19" atomRefs="CPD1G-83-atom18 CPD1G-83-atom19" order="1"/> <bond id="CPD1G-83-bond20" atomRefs="CPD1G-83-atom19 CPD1G-83-atom20" order="1"/> <bond id="CPD1G-83-bond21" atomRefs="CPD1G-83-atom20 CPD1G-83-atom21" order="1"/> <bond id="CPD1G-83-bond22" atomRefs="CPD1G-83-atom21 CPD1G-83-atom22" order="1"/> <bond id="CPD1G-83-bond23" atomRefs="CPD1G-83-atom22 CPD1G-83-atom23" order="1"/> <bond id="CPD1G-83-bond24" atomRefs="CPD1G-83-atom15 CPD1G-83-atom24" order="1"/> <bond id="CPD1G-83-bond25" atomRefs="CPD1G-83-atom23 CPD1G-83-atom25" order="2"/> <bond id="CPD1G-83-bond26" atomRefs="CPD1G-83-atom25 CPD1G-83-atom26" order="1"/> <bond id="CPD1G-83-bond27" atomRefs="CPD1G-83-atom26 CPD1G-83-atom27" order="1"/> <bond id="CPD1G-83-bond28" atomRefs="CPD1G-83-atom27 CPD1G-83-atom28" order="1"/> <bond id="CPD1G-83-bond29" atomRefs="CPD1G-83-atom28 CPD1G-83-atom29" order="1"/> <bond id="CPD1G-83-bond30" atomRefs="CPD1G-83-atom29 CPD1G-83-atom30" order="1"/> <bond id="CPD1G-83-bond31" atomRefs="CPD1G-83-atom30 CPD1G-83-atom31" order="1"/> <bond id="CPD1G-83-bond32" atomRefs="CPD1G-83-atom32 CPD1G-83-atom33" order="1"/> <bond id="CPD1G-83-bond33" atomRefs="CPD1G-83-atom33 CPD1G-83-atom34" order="1"/> <bond id="CPD1G-83-bond34" atomRefs="CPD1G-83-atom34 CPD1G-83-atom35" order="1"/> <bond id="CPD1G-83-bond35" atomRefs="CPD1G-83-atom35 CPD1G-83-atom36" order="1"/> <bond id="CPD1G-83-bond36" atomRefs="CPD1G-83-atom36 CPD1G-83-atom37" order="1"/> <bond id="CPD1G-83-bond37" atomRefs="CPD1G-83-atom37 CPD1G-83-atom38" order="1"/> <bond id="CPD1G-83-bond38" atomRefs="CPD1G-83-atom38 CPD1G-83-atom45" order="1"/> <bond id="CPD1G-83-bond39" atomRefs="CPD1G-83-atom39 CPD1G-83-atom40" order="1"/> <bond id="CPD1G-83-bond40" atomRefs="CPD1G-83-atom40 CPD1G-83-atom41" order="1"/> <bond id="CPD1G-83-bond41" atomRefs="CPD1G-83-atom41 CPD1G-83-atom42" order="1"/> <bond id="CPD1G-83-bond42" atomRefs="CPD1G-83-atom42 CPD1G-83-atom43" order="1"/> <bond id="CPD1G-83-bond43" atomRefs="CPD1G-83-atom43 CPD1G-83-atom44" order="1"/> <bond id="CPD1G-83-bond44" atomRefs="CPD1G-83-atom44 CPD1G-83-atom45" order="1"/> <bond id="CPD1G-83-bond45" atomRefs="CPD1G-83-atom14 CPD1G-83-atom32" order="1"/> <bond id="CPD1G-83-bond46" atomRefs="CPD1G-83-atom9 CPD1G-83-atom46" order="1"/> <bond id="CPD1G-83-bond47" atomRefs="CPD1G-83-atom6 CPD1G-83-atom47" order="1"/> <bond id="CPD1G-83-bond48" atomRefs="CPD1G-83-atom47 CPD1G-83-atom48" order="2"/> <bond id="CPD1G-83-bond49" atomRefs="CPD1G-83-atom47 CPD1G-83-atom49" order="1"/> <bond id="CPD1G-83-bond50" atomRefs="CPD1G-83-atom47 CPD1G-83-atom50" order="1"/> <bond id="CPD1G-83-bond51" atomRefs="CPD1G-83-atom51 CPD1G-83-atom52" order="2"/> <bond id="CPD1G-83-bond52" atomRefs="CPD1G-83-atom52 CPD1G-83-atom53" order="1"/> <bond id="CPD1G-83-bond53" atomRefs="CPD1G-83-atom53 CPD1G-83-atom54" order="1"/> <bond id="CPD1G-83-bond54" atomRefs="CPD1G-83-atom54 CPD1G-83-atom55" order="1"/> <bond id="CPD1G-83-bond55" atomRefs="CPD1G-83-atom55 CPD1G-83-atom56" order="2"/> <bond id="CPD1G-83-bond56" atomRefs="CPD1G-83-atom56 CPD1G-83-atom57" order="1"/> <bond id="CPD1G-83-bond57" atomRefs="CPD1G-83-atom57 CPD1G-83-atom58" order="1"/> <bond id="CPD1G-83-bond58" atomRefs="CPD1G-83-atom58 CPD1G-83-atom59" order="1"/> <bond id="CPD1G-83-bond59" atomRefs="CPD1G-83-atom59 CPD1G-83-atom60" order="2"/> <bond id="CPD1G-83-bond60" atomRefs="CPD1G-83-atom60 CPD1G-83-atom61" order="1"/> <bond id="CPD1G-83-bond61" atomRefs="CPD1G-83-atom61 CPD1G-83-atom62" order="1"/> <bond id="CPD1G-83-bond62" atomRefs="CPD1G-83-atom52 CPD1G-83-atom63" order="1"/> <bond id="CPD1G-83-bond63" atomRefs="CPD1G-83-atom56 CPD1G-83-atom64" order="1"/> <bond id="CPD1G-83-bond64" atomRefs="CPD1G-83-atom60 CPD1G-83-atom65" order="1"/> <bond id="CPD1G-83-bond65" atomRefs="CPD1G-83-atom62 CPD1G-83-atom66" order="1"/> <bond id="CPD1G-83-bond66" atomRefs="CPD1G-83-atom66 CPD1G-83-atom67" order="2"/> <bond id="CPD1G-83-bond67" atomRefs="CPD1G-83-atom67 CPD1G-83-atom68" order="1"/> <bond id="CPD1G-83-bond68" atomRefs="CPD1G-83-atom67 CPD1G-83-atom69" order="1"/> <bond id="CPD1G-83-bond69" atomRefs="CPD1G-83-atom69 CPD1G-83-atom70" order="1"/> <bond id="CPD1G-83-bond70" atomRefs="CPD1G-83-atom70 CPD1G-83-atom71" order="1"/> <bond id="CPD1G-83-bond71" atomRefs="CPD1G-83-atom71 CPD1G-83-atom72" order="2"/> <bond id="CPD1G-83-bond72" atomRefs="CPD1G-83-atom72 CPD1G-83-atom73" order="1"/> <bond id="CPD1G-83-bond73" atomRefs="CPD1G-83-atom73 CPD1G-83-atom74" order="1"/> <bond id="CPD1G-83-bond74" atomRefs="CPD1G-83-atom74 CPD1G-83-atom75" order="1"/> <bond id="CPD1G-83-bond75" atomRefs="CPD1G-83-atom75 CPD1G-83-atom76" order="2"/> <bond id="CPD1G-83-bond76" atomRefs="CPD1G-83-atom76 CPD1G-83-atom77" order="1"/> <bond id="CPD1G-83-bond77" atomRefs="CPD1G-83-atom77 CPD1G-83-atom78" order="1"/> <bond id="CPD1G-83-bond78" atomRefs="CPD1G-83-atom78 CPD1G-83-atom79" order="1"/> <bond id="CPD1G-83-bond79" atomRefs="CPD1G-83-atom79 CPD1G-83-atom80" order="2"/> <bond id="CPD1G-83-bond80" atomRefs="CPD1G-83-atom72 CPD1G-83-atom81" order="1"/> <bond id="CPD1G-83-bond81" atomRefs="CPD1G-83-atom76 CPD1G-83-atom82" order="1"/> <bond id="CPD1G-83-bond82" atomRefs="CPD1G-83-atom80 CPD1G-83-atom83" order="1"/> <bond id="CPD1G-83-bond83" atomRefs="CPD1G-83-atom80 CPD1G-83-atom84" order="1"/> <bond id="CPD1G-83-bond84" atomRefs="CPD1G-83-atom50 CPD1G-83-atom85" order="1"/> <bond id="CPD1G-83-bond85" atomRefs="CPD1G-83-atom85 CPD1G-83-atom51" order="1"/> <formula concise="H 128 P 1 C 73 O 11"/> 1212.781 CCCCCCC=CCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OCC1(C(O)C(C(C(O1)OP(OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C)([O-])=O)O)O)
<atom id="GLUCOSAMINE-atom1" elementType="O" x2="-5801.0" y2="-7064.0"/> <atom id="GLUCOSAMINE-atom2" elementType="C" x2="-12945.0" y2="-2939.0"/> <atom id="GLUCOSAMINE-atom3" elementType="C" x2="-12945.0" y2="5312.0"/> <atom id="GLUCOSAMINE-atom4" elementType="C" x2="-5801.0" y2="9437.0"/> <atom id="GLUCOSAMINE-atom5" elementType="C" x2="1344.0" y2="5312.0"/> <atom id="GLUCOSAMINE-atom6" elementType="C" x2="1344.0" y2="-2939.0"/> <atom id="GLUCOSAMINE-atom7" elementType="O" x2="-20088.0" y2="9437.0"/> <atom id="GLUCOSAMINE-atom8" elementType="C" x2="-20088.0" y2="-7064.0"/> <atom id="GLUCOSAMINE-atom9" elementType="O" x2="8489.0" y2="-7064.0"/> <atom id="GLUCOSAMINE-atom10" elementType="O" x2="-5801.0" y2="17686.0"/> <atom id="GLUCOSAMINE-atom11" elementType="N" x2="8489.0" y2="9437.0"/> <atom id="GLUCOSAMINE-atom12" elementType="O" x2="-27233.0" y2="-2939.0"/> <bond id="GLUCOSAMINE-bond1" atomRefs="GLUCOSAMINE-atom1 GLUCOSAMINE-atom2" order="1"/> <bond id="GLUCOSAMINE-bond2" atomRefs="GLUCOSAMINE-atom2 GLUCOSAMINE-atom3" order="1"/> <bond id="GLUCOSAMINE-bond3" atomRefs="GLUCOSAMINE-atom3 GLUCOSAMINE-atom4" order="1"/> <bond id="GLUCOSAMINE-bond4" atomRefs="GLUCOSAMINE-atom4 GLUCOSAMINE-atom5" order="1"/> <bond id="GLUCOSAMINE-bond5" atomRefs="GLUCOSAMINE-atom5 GLUCOSAMINE-atom6" order="1"/> <bond id="GLUCOSAMINE-bond6" atomRefs="GLUCOSAMINE-atom1 GLUCOSAMINE-atom6" order="1"/> <bond id="GLUCOSAMINE-bond7" atomRefs="GLUCOSAMINE-atom3 GLUCOSAMINE-atom7" order="1"/> <bond id="GLUCOSAMINE-bond8" atomRefs="GLUCOSAMINE-atom2 GLUCOSAMINE-atom8" order="1"/> <bond id="GLUCOSAMINE-bond9" atomRefs="GLUCOSAMINE-atom6 GLUCOSAMINE-atom9" order="1"/> <bond id="GLUCOSAMINE-bond10" atomRefs="GLUCOSAMINE-atom4 GLUCOSAMINE-atom10" order="1"/> <bond id="GLUCOSAMINE-bond11" atomRefs="GLUCOSAMINE-atom5 GLUCOSAMINE-atom11" order="1"/> <bond id="GLUCOSAMINE-bond12" atomRefs="GLUCOSAMINE-atom8 GLUCOSAMINE-atom12" order="1"/> <formula concise="H 13 N 1 C 6 O 5"/> 179.172 C(O)C1(C(O)C(O)C(N)C(O)O1)
<cml> <molecule id="a-long-chain-alcohol" title="a long-chain alcohol" formalCharge="0" dictRef="dicta-long-chain-alcohol"> <atomArray> <atom id="a-long-chain-alcohol-atom1" elementType="O" x2="718.0" y2="-1189.0"/> <atom id="a-long-chain-alcohol-atom2" elementType="R" x2="0.0" y2="0.0"/> <atom id="a-long-chain-alcohol-atom3" elementType="C" x2="714.0" y2="-412.0"/> </atomArray> <bondArray> <bond id="a-long-chain-alcohol-bond1" atomRefs="a-long-chain-alcohol-atom1 a-long-chain-alcohol-atom3" order="1"/> <bond id="a-long-chain-alcohol-bond2" atomRefs="a-long-chain-alcohol-atom2 a-long-chain-alcohol-atom3" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])O</string> </molecule> </cml>
<cml> <molecule id="Sphingoid-1-phosphates" title="a sphingoid 1-phosphate" formalCharge="-2" dictRef="dictSphingoid-1-phosphates"> <atomArray> <atom id="Sphingoid-1-phosphates-atom1" elementType="O" x2="-8043.0" y2="-2858.0"/> <atom id="Sphingoid-1-phosphates-atom2" elementType="C" x2="-7328.0" y2="-3270.0"/> <atom id="Sphingoid-1-phosphates-atom3" elementType="C" x2="-6614.0" y2="-2858.0"/> <atom id="Sphingoid-1-phosphates-atom4" elementType="C" x2="-5899.0" y2="-3270.0"/> <atom id="Sphingoid-1-phosphates-atom5" elementType="R" x2="-5185.0" y2="-2858.0"/> <atom id="Sphingoid-1-phosphates-atom6" elementType="O" x2="-5899.0" y2="-4096.0"/> <atom id="Sphingoid-1-phosphates-atom7" elementType="N" x2="-6614.0" y2="-2033.0"/> <atom id="Sphingoid-1-phosphates-atom8" elementType="P" x2="-8757.0" y2="-3271.0"/> <atom id="Sphingoid-1-phosphates-atom9" elementType="O" x2="-9501.0" y2="-3280.0" formalCharge="-1"/> <atom id="Sphingoid-1-phosphates-atom10" elementType="O" x2="-8756.0" y2="-4096.0"/> <atom id="Sphingoid-1-phosphates-atom11" elementType="O" x2="-8757.0" y2="-2446.0" formalCharge="-1"/> </atomArray> <bondArray> <bond id="Sphingoid-1-phosphates-bond1" atomRefs="Sphingoid-1-phosphates-atom1 Sphingoid-1-phosphates-atom2" order="1"/> <bond id="Sphingoid-1-phosphates-bond2" atomRefs="Sphingoid-1-phosphates-atom2 Sphingoid-1-phosphates-atom3" order="1"/> <bond id="Sphingoid-1-phosphates-bond3" atomRefs="Sphingoid-1-phosphates-atom3 Sphingoid-1-phosphates-atom4" order="1"/> <bond id="Sphingoid-1-phosphates-bond4" atomRefs="Sphingoid-1-phosphates-atom4 Sphingoid-1-phosphates-atom5" order="1"/> <bond id="Sphingoid-1-phosphates-bond5" atomRefs="Sphingoid-1-phosphates-atom4 Sphingoid-1-phosphates-atom6" order="1"/> <bond id="Sphingoid-1-phosphates-bond6" atomRefs="Sphingoid-1-phosphates-atom3 Sphingoid-1-phosphates-atom7" order="1"/> <bond id="Sphingoid-1-phosphates-bond7" atomRefs="Sphingoid-1-phosphates-atom1 Sphingoid-1-phosphates-atom8" order="1"/> <bond id="Sphingoid-1-phosphates-bond8" atomRefs="Sphingoid-1-phosphates-atom8 Sphingoid-1-phosphates-atom9" order="1"/> <bond id="Sphingoid-1-phosphates-bond9" atomRefs="Sphingoid-1-phosphates-atom8 Sphingoid-1-phosphates-atom10" order="2"/> <bond id="Sphingoid-1-phosphates-bond10" atomRefs="Sphingoid-1-phosphates-atom8 Sphingoid-1-phosphates-atom11" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)([R])C(N)COP([O-])(=O)[O-]</string> </molecule> </cml>
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y2="-1886.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom86" elementType="C" x2="-4741.0" y2="-1803.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom87" elementType="C" x2="-4672.0" y2="-1758.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom88" elementType="C" x2="-4599.0" y2="-1795.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom89" elementType="C" x2="-4658.0" y2="-2005.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom90" elementType="O" x2="-4594.0" y2="-1878.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom91" elementType="O" x2="-4585.0" y2="-2043.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom92" elementType="O" x2="-4806.0" y2="-1931.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom93" elementType="O" x2="-4815.0" y2="-1766.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom94" elementType="O" x2="-4677.0" y2="-1676.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom95" elementType="C" x2="-4891.0" y2="-1635.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom96" elementType="C" x2="-4891.0" y2="-1552.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom97" elementType="C" x2="-4820.0" y2="-1511.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom98" elementType="C" x2="-4748.0" y2="-1552.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom99" elementType="C" x2="-4748.0" y2="-1635.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom100" elementType="C" x2="-4963.0" y2="-1676.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom101" elementType="O" x2="-4820.0" y2="-1676.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom102" elementType="O" x2="-4963.0" y2="-1758.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom103" elementType="O" x2="-4963.0" y2="-1511.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom104" elementType="O" x2="-4820.0" y2="-1428.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom105" elementType="O" x2="-4677.0" y2="-1511.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom106" elementType="C" x2="-4099.0" y2="-2083.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom107" elementType="C" x2="-4101.0" y2="-2165.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom108" elementType="C" x2="-4173.0" y2="-2205.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom109" elementType="C" x2="-4244.0" y2="-2162.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom110" elementType="C" x2="-4242.0" y2="-2080.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom111" elementType="C" x2="-4027.0" y2="-2043.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom112" elementType="O" x2="-4170.0" y2="-2040.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom113" elementType="O" x2="-4025.0" y2="-1961.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom114" elementType="O" x2="-4030.0" y2="-2208.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom115" elementType="O" x2="-4175.0" y2="-2288.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom116" elementType="O" x2="-4313.0" y2="-2037.0"/> <atom id="Mannosyl8-Nacetylglucosaminyl2-atom117" elementType="O" x2="-4316.0" y2="-2202.0"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond1" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom111 Mannosyl8-Nacetylglucosaminyl2-atom113" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond2" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom110 Mannosyl8-Nacetylglucosaminyl2-atom116" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond3" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom112 Mannosyl8-Nacetylglucosaminyl2-atom110" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond4" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom109 Mannosyl8-Nacetylglucosaminyl2-atom117" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond5" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom109 Mannosyl8-Nacetylglucosaminyl2-atom110" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond6" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom108 Mannosyl8-Nacetylglucosaminyl2-atom115" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond7" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom108 Mannosyl8-Nacetylglucosaminyl2-atom109" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond8" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom107 Mannosyl8-Nacetylglucosaminyl2-atom114" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond9" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom107 Mannosyl8-Nacetylglucosaminyl2-atom108" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond10" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom106 Mannosyl8-Nacetylglucosaminyl2-atom111" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond11" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom106 Mannosyl8-Nacetylglucosaminyl2-atom107" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond12" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom112 Mannosyl8-Nacetylglucosaminyl2-atom106" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond13" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom100 Mannosyl8-Nacetylglucosaminyl2-atom102" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond14" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom101 Mannosyl8-Nacetylglucosaminyl2-atom99" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond15" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom98 Mannosyl8-Nacetylglucosaminyl2-atom105" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond16" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom98 Mannosyl8-Nacetylglucosaminyl2-atom99" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond17" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom97 Mannosyl8-Nacetylglucosaminyl2-atom104" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond18" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom97 Mannosyl8-Nacetylglucosaminyl2-atom98" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond19" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom96 Mannosyl8-Nacetylglucosaminyl2-atom103" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond20" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom96 Mannosyl8-Nacetylglucosaminyl2-atom97" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond21" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom95 Mannosyl8-Nacetylglucosaminyl2-atom100" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond22" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom95 Mannosyl8-Nacetylglucosaminyl2-atom96" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond23" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom101 Mannosyl8-Nacetylglucosaminyl2-atom95" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond24" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom99 Mannosyl8-Nacetylglucosaminyl2-atom94" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond25" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom89 Mannosyl8-Nacetylglucosaminyl2-atom91" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond26" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom90 Mannosyl8-Nacetylglucosaminyl2-atom88" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond27" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom87 Mannosyl8-Nacetylglucosaminyl2-atom94" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond28" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom87 Mannosyl8-Nacetylglucosaminyl2-atom88" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond29" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom86 Mannosyl8-Nacetylglucosaminyl2-atom93" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond30" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom86 Mannosyl8-Nacetylglucosaminyl2-atom87" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond31" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom85 Mannosyl8-Nacetylglucosaminyl2-atom92" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond32" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom85 Mannosyl8-Nacetylglucosaminyl2-atom86" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond33" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom84 Mannosyl8-Nacetylglucosaminyl2-atom89" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond34" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom84 Mannosyl8-Nacetylglucosaminyl2-atom85" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond35" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom90 Mannosyl8-Nacetylglucosaminyl2-atom84" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond36" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom88 Mannosyl8-Nacetylglucosaminyl2-atom83" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond37" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom76 Mannosyl8-Nacetylglucosaminyl2-atom78" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond38" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom75 Mannosyl8-Nacetylglucosaminyl2-atom81" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond39" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom77 Mannosyl8-Nacetylglucosaminyl2-atom75" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond40" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom74 Mannosyl8-Nacetylglucosaminyl2-atom82" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond41" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom74 Mannosyl8-Nacetylglucosaminyl2-atom75" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond42" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom73 Mannosyl8-Nacetylglucosaminyl2-atom80" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond43" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom73 Mannosyl8-Nacetylglucosaminyl2-atom74" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond44" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom72 Mannosyl8-Nacetylglucosaminyl2-atom79" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond45" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom72 Mannosyl8-Nacetylglucosaminyl2-atom73" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond46" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom71 Mannosyl8-Nacetylglucosaminyl2-atom76" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond47" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom71 Mannosyl8-Nacetylglucosaminyl2-atom72" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond48" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom77 Mannosyl8-Nacetylglucosaminyl2-atom71" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond49" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom65 Mannosyl8-Nacetylglucosaminyl2-atom67" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond50" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom64 Mannosyl8-Nacetylglucosaminyl2-atom70" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond51" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom66 Mannosyl8-Nacetylglucosaminyl2-atom64" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond52" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom63 Mannosyl8-Nacetylglucosaminyl2-atom81" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond53" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom63 Mannosyl8-Nacetylglucosaminyl2-atom64" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond54" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom62 Mannosyl8-Nacetylglucosaminyl2-atom69" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond55" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom62 Mannosyl8-Nacetylglucosaminyl2-atom63" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond56" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom61 Mannosyl8-Nacetylglucosaminyl2-atom68" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond57" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom61 Mannosyl8-Nacetylglucosaminyl2-atom62" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond58" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom60 Mannosyl8-Nacetylglucosaminyl2-atom65" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond59" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom60 Mannosyl8-Nacetylglucosaminyl2-atom61" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond60" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom66 Mannosyl8-Nacetylglucosaminyl2-atom60" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond61" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom55 Mannosyl8-Nacetylglucosaminyl2-atom116" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond62" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom54 Mannosyl8-Nacetylglucosaminyl2-atom58" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond63" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom56 Mannosyl8-Nacetylglucosaminyl2-atom54" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond64" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom53 Mannosyl8-Nacetylglucosaminyl2-atom59" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond65" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom53 Mannosyl8-Nacetylglucosaminyl2-atom54" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond66" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom52 Mannosyl8-Nacetylglucosaminyl2-atom83" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond67" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom52 Mannosyl8-Nacetylglucosaminyl2-atom53" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond68" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom51 Mannosyl8-Nacetylglucosaminyl2-atom57" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond69" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom51 Mannosyl8-Nacetylglucosaminyl2-atom52" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond70" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom50 Mannosyl8-Nacetylglucosaminyl2-atom55" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond71" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom50 Mannosyl8-Nacetylglucosaminyl2-atom51" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond72" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom56 Mannosyl8-Nacetylglucosaminyl2-atom50" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond73" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom45 Mannosyl8-Nacetylglucosaminyl2-atom47" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond74" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom46 Mannosyl8-Nacetylglucosaminyl2-atom44" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond75" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom43 Mannosyl8-Nacetylglucosaminyl2-atom70" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond76" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom43 Mannosyl8-Nacetylglucosaminyl2-atom44" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond77" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom42 Mannosyl8-Nacetylglucosaminyl2-atom49" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond78" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom42 Mannosyl8-Nacetylglucosaminyl2-atom43" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond79" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom41 Mannosyl8-Nacetylglucosaminyl2-atom48" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond80" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom41 Mannosyl8-Nacetylglucosaminyl2-atom42" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond81" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom40 Mannosyl8-Nacetylglucosaminyl2-atom45" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond82" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom40 Mannosyl8-Nacetylglucosaminyl2-atom41" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond83" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom46 Mannosyl8-Nacetylglucosaminyl2-atom40" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond84" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom44 Mannosyl8-Nacetylglucosaminyl2-atom39" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond85" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom35 Mannosyl8-Nacetylglucosaminyl2-atom58" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond86" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom36 Mannosyl8-Nacetylglucosaminyl2-atom34" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond87" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom33 Mannosyl8-Nacetylglucosaminyl2-atom38" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond88" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom33 Mannosyl8-Nacetylglucosaminyl2-atom34" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond89" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom32 Mannosyl8-Nacetylglucosaminyl2-atom39" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond90" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom32 Mannosyl8-Nacetylglucosaminyl2-atom33" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond91" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom31 Mannosyl8-Nacetylglucosaminyl2-atom37" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond92" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom31 Mannosyl8-Nacetylglucosaminyl2-atom32" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond93" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom30 Mannosyl8-Nacetylglucosaminyl2-atom35" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond94" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom30 Mannosyl8-Nacetylglucosaminyl2-atom31" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond95" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom36 Mannosyl8-Nacetylglucosaminyl2-atom30" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond96" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom34 Mannosyl8-Nacetylglucosaminyl2-atom29" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond97" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom22 Mannosyl8-Nacetylglucosaminyl2-atom23" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond98" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom22 Mannosyl8-Nacetylglucosaminyl2-atom27" order="2"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond99" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom28 Mannosyl8-Nacetylglucosaminyl2-atom22" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond100" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom21 Mannosyl8-Nacetylglucosaminyl2-atom25" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond101" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom24 Mannosyl8-Nacetylglucosaminyl2-atom20" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond102" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom19 Mannosyl8-Nacetylglucosaminyl2-atom28" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond103" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom19 Mannosyl8-Nacetylglucosaminyl2-atom20" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond104" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom18 Mannosyl8-Nacetylglucosaminyl2-atom26" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond105" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom18 Mannosyl8-Nacetylglucosaminyl2-atom19" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond106" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom17 Mannosyl8-Nacetylglucosaminyl2-atom29" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond107" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom17 Mannosyl8-Nacetylglucosaminyl2-atom18" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond108" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom16 Mannosyl8-Nacetylglucosaminyl2-atom21" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond109" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom16 Mannosyl8-Nacetylglucosaminyl2-atom17" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond110" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom24 Mannosyl8-Nacetylglucosaminyl2-atom16" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond111" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom20 Mannosyl8-Nacetylglucosaminyl2-atom15" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond112" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom13 Mannosyl8-Nacetylglucosaminyl2-atom15" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond113" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom11 Mannosyl8-Nacetylglucosaminyl2-atom12" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond114" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom11 Mannosyl8-Nacetylglucosaminyl2-atom14" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond115" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom10 Mannosyl8-Nacetylglucosaminyl2-atom13" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond116" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom9 Mannosyl8-Nacetylglucosaminyl2-atom12" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond117" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom9 Mannosyl8-Nacetylglucosaminyl2-atom13" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond118" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom7 Mannosyl8-Nacetylglucosaminyl2-atom10" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond119" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom7 Mannosyl8-Nacetylglucosaminyl2-atom11" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond120" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom6 Mannosyl8-Nacetylglucosaminyl2-atom8" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond121" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom12 Mannosyl8-Nacetylglucosaminyl2-atom6" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond122" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom10 Mannosyl8-Nacetylglucosaminyl2-atom5" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond123" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom9 Mannosyl8-Nacetylglucosaminyl2-atom4" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond124" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom3 Mannosyl8-Nacetylglucosaminyl2-atom5" order="1"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond125" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom2 Mannosyl8-Nacetylglucosaminyl2-atom8" order="2"/> <bond id="Mannosyl8-Nacetylglucosaminyl2-bond126" atomRefs="Mannosyl8-Nacetylglucosaminyl2-atom1 Mannosyl8-Nacetylglucosaminyl2-atom8" order="1"/> <formula concise="H 108 N 2 O 51 C 64"/> 1721.54 CC(=O)NC1(C(O)C(C(CO)OC(O)1)OC2(C(C(C(C(O2)CO)OC3(C(C(C(C(O3)COC4(C(C(C(C(O4)COC5(C(C(C(C(O5)CO)O)O)O))O)OC6(C(C(C(C(O6)CO)O)O)OC7(C(C(C(C(O7)CO)O)O)O)))O))O)OC8(C(C(C(C(O8)CO)O)O)OC9(C(C(C(C(O9)CO)O)O)OC%10(C(C(C(C(O%10)CO)O)O)O))))O))O)NC(=O)C))
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id="INOSITOL-1-4-5-TRISPHOSPHATE-bond6" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom16 INOSITOL-1-4-5-TRISPHOSPHATE-atom17" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond7" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom21 INOSITOL-1-4-5-TRISPHOSPHATE-atom15" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond8" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom20 INOSITOL-1-4-5-TRISPHOSPHATE-atom14" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond9" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom13 INOSITOL-1-4-5-TRISPHOSPHATE-atom24" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond10" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom19 INOSITOL-1-4-5-TRISPHOSPHATE-atom13" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond11" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom12 INOSITOL-1-4-5-TRISPHOSPHATE-atom23" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond12" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom18 INOSITOL-1-4-5-TRISPHOSPHATE-atom12" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond13" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom11 INOSITOL-1-4-5-TRISPHOSPHATE-atom22" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond14" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom17 INOSITOL-1-4-5-TRISPHOSPHATE-atom11" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond15" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom16 INOSITOL-1-4-5-TRISPHOSPHATE-atom10" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond16" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom9 INOSITOL-1-4-5-TRISPHOSPHATE-atom24" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond17" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom8 INOSITOL-1-4-5-TRISPHOSPHATE-atom24" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond18" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom7 INOSITOL-1-4-5-TRISPHOSPHATE-atom23" order="2"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond19" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom6 INOSITOL-1-4-5-TRISPHOSPHATE-atom23" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond20" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom5 INOSITOL-1-4-5-TRISPHOSPHATE-atom22" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond21" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom4 INOSITOL-1-4-5-TRISPHOSPHATE-atom22" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond22" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom3 INOSITOL-1-4-5-TRISPHOSPHATE-atom24" order="2"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond23" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom2 INOSITOL-1-4-5-TRISPHOSPHATE-atom23" order="1"/> <bond id="INOSITOL-1-4-5-TRISPHOSPHATE-bond24" atomRefs="INOSITOL-1-4-5-TRISPHOSPHATE-atom1 INOSITOL-1-4-5-TRISPHOSPHATE-atom22" order="2"/> <formula concise="H 9 P 3 C 6 O 15"/> 414.049 C1(O)(C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(O)C(OP([O-])([O-])=O)1)
<cml> <molecule id="S-2-Hydroxyacids1" title="an (S)-2-hydroxyacid" formalCharge="0" dictRef="dictS-2-Hydroxyacids1"> <atomArray> <atom id="S-2-Hydroxyacids1-atom1" elementType="H" x2="9772.0" y2="-34186.0"/> <atom id="S-2-Hydroxyacids1-atom2" elementType="O" x2="26667.0" y2="-627.0"/> <atom id="S-2-Hydroxyacids1-atom3" elementType="O" x2="7099.0" y2="0.0"/> <atom id="S-2-Hydroxyacids1-atom4" elementType="O" x2="29388.0" y2="-20854.0"/> <atom id="S-2-Hydroxyacids1-atom5" elementType="R1" x2="0.0" y2="-13007.0"/> <atom id="S-2-Hydroxyacids1-atom6" elementType="C" x2="15815.0" y2="-6382.0"/> <atom id="S-2-Hydroxyacids1-atom7" elementType="C" x2="15732.0" y2="-21859.0"/> </atomArray> <bondArray> <bond id="S-2-Hydroxyacids1-bond1" atomRefs="S-2-Hydroxyacids1-atom7 S-2-Hydroxyacids1-atom6" order="1"/> <bond id="S-2-Hydroxyacids1-bond2" atomRefs="S-2-Hydroxyacids1-atom5 S-2-Hydroxyacids1-atom7" order="1"/> <bond id="S-2-Hydroxyacids1-bond3" atomRefs="S-2-Hydroxyacids1-atom4 S-2-Hydroxyacids1-atom7" order="1"/> <bond id="S-2-Hydroxyacids1-bond4" atomRefs="S-2-Hydroxyacids1-atom3 S-2-Hydroxyacids1-atom6" order="1"/> <bond id="S-2-Hydroxyacids1-bond5" atomRefs="S-2-Hydroxyacids1-atom2 S-2-Hydroxyacids1-atom6" order="2"/> <bond id="S-2-Hydroxyacids1-bond6" atomRefs="S-2-Hydroxyacids1-atom1 S-2-Hydroxyacids1-atom7" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(O)[CH](O)[R1]</string> </molecule> </cml>
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id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond10" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom17 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom3" order="2"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond11" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom16 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom20" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond12" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom15 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom7" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond13" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom14 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom5" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond14" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom13 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom19" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond15" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom12 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom9" order="2"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond16" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom11 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom8" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond17" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom10 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom13" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond18" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom9 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom5" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond19" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom8 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom14" order="2"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond20" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom6 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom20" order="2"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond21" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom5 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom1" order="2"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond22" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom4 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom20" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond23" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom3 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom22" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond24" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom2 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom7" order="1"/> <bond id="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-bond25" atomRefs="PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom1 PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE-atom11" order="1"/> <formula concise="H 13 P 1 N 4 O 9 C 10"/> 364.208 C(NC1(N(C=NC=1C(=O)N)C2(C(O)C(C(COP([O-])(=O)[O-])O2)O)))=O
<atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom1" elementType="C" x2="30624.0" y2="8937.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom2" elementType="C" x2="23479.0" y2="13062.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom3" elementType="C" x2="44913.0" y2="25437.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom4" elementType="C" x2="52058.0" y2="21313.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom5" elementType="C" x2="52058.0" y2="13062.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom6" elementType="C" x2="44913.0" y2="8937.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom7" elementType="C" x2="52058.0" y2="-3438.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom8" elementType="C" x2="44913.0" y2="687.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom9" elementType="C" x2="67049.0" y2="-1863.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom10" elementType="C" x2="83405.0" y2="-4031.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom11" elementType="C" x2="104790.0" y2="341.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom12" elementType="C" x2="93462.0" y2="9050.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom13" elementType="C" x2="96612.0" y2="1425.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom14" elementType="C" x2="37769.0" y2="13062.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom15" elementType="C" x2="37769.0" y2="4812.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom16" elementType="C" x2="59203.0" y2="-7563.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom17" elementType="C" x2="70198.0" y2="-9487.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom18" elementType="C" x2="65171.0" y2="-16028.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom19" elementType="C" x2="23479.0" y2="21313.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom20" elementType="O" x2="16336.0" y2="25437.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom21" elementType="C" x2="78377.0" y2="-10572.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom22" elementType="C" x2="37769.0" y2="21313.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom23" elementType="C" x2="30624.0" y2="25437.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom24" elementType="C" x2="30374.0" y2="33832.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom25" elementType="C" x2="91583.0" y2="-5115.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom26" elementType="C" x2="94734.0" y2="-12740.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom27" elementType="C" x2="59203.0" y2="687.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom28" elementType="C" x2="59203.0" y2="8937.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom29" elementType="C" x2="67049.0" y2="11486.0"/> <atom id="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom30" elementType="C" x2="71897.0" y2="4812.0"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond1" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom27 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom28" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond2" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom29 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom30" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond3" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom29 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom28" order="2"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond4" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom9 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom30" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond5" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom9 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom27" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond6" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom25 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom26" order="2"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond7" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom23 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom24" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond8" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom19 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom20" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond9" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom17 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom18" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond10" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom27 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom16" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond11" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom14 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom15" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond12" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom13 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom12" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond13" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom11 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom13" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond14" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom25 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom13" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond15" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom25 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom10" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond16" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom21 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom10" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond17" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom21 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom17" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond18" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom17 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom9" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond19" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom7 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom27" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond20" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom7 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom8" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond21" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom8 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom6" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond22" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom6 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom5" order="2"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond23" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom5 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom28" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond24" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom4 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom5" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond25" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom3 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom4" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond26" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom22 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom3" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond27" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom14 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom22" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond28" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom6 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom14" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond29" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom23 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom22" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond30" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom19 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom23" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond31" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom2 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom19" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond32" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom1 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom14" order="1"/> <bond id="ALPHA-METHYL-5-ALPHA-ERGOSTA-bond33" atomRefs="ALPHA-METHYL-5-ALPHA-ERGOSTA-atom1 ALPHA-METHYL-5-ALPHA-ERGOSTA-atom2" order="1"/> <formula concise="H 46 O 1 C 29"/> 410.682 CC(C(CCC(C2(C3(CCC4(C1(CCC(C(C1CCC(C(=CC2)3)=4)C)O)C))(C)))C)=C)C
<atom id="ARG-atom1" elementType="C" x2="-6008.0" y2="-1408.0"/> <atom id="ARG-atom2" elementType="C" x2="1064.0" y2="2816.0"/> <atom id="ARG-atom3" elementType="C" x2="-13251.0" y2="2610.0"/> <atom id="ARG-atom4" elementType="C" x2="8272.0" y2="-1202.0"/> <atom id="ARG-atom5" elementType="C" x2="-19981.0" y2="-1785.0"/> <atom id="ARG-atom6" elementType="N" x2="-12977.0" y2="10848.0" formalCharge="1"/> <atom id="ARG-atom7" elementType="N" x2="15380.0" y2="2987.0"/> <atom id="ARG-atom8" elementType="O" x2="-27189.0" y2="2231.0" formalCharge="-1"/> <atom id="ARG-atom9" elementType="O" x2="-20256.0" y2="-10058.0"/> <atom id="ARG-atom10" elementType="C" x2="22591.0" y2="-996.0"/> <atom id="ARG-atom11" elementType="N" x2="29661.0" y2="3193.0"/> <atom id="ARG-atom12" elementType="N" x2="22693.0" y2="-9268.0" formalCharge="1"/> <bond id="ARG-bond1" atomRefs="ARG-atom1 ARG-atom2" order="1"/> <bond id="ARG-bond2" atomRefs="ARG-atom1 ARG-atom3" order="1"/> <bond id="ARG-bond3" atomRefs="ARG-atom2 ARG-atom4" order="1"/> <bond id="ARG-bond4" atomRefs="ARG-atom3 ARG-atom5" order="1"/> <bond id="ARG-bond5" atomRefs="ARG-atom3 ARG-atom6" order="1"/> <bond id="ARG-bond6" atomRefs="ARG-atom4 ARG-atom7" order="1"/> <bond id="ARG-bond7" atomRefs="ARG-atom5 ARG-atom8" order="1"/> <bond id="ARG-bond8" atomRefs="ARG-atom5 ARG-atom9" order="2"/> <bond id="ARG-bond9" atomRefs="ARG-atom7 ARG-atom10" order="1"/> <bond id="ARG-bond10" atomRefs="ARG-atom10 ARG-atom11" order="1"/> <bond id="ARG-bond11" atomRefs="ARG-atom10 ARG-atom12" order="2"/> <formula concise="H 15 O 2 N 4 C 6"/> 175.21 C(NC(=[N+])N)CCC([N+])C(=O)[O-]
<cml> <molecule id="Guaiacols" title="a guaiacol" formalCharge="0" dictRef="dictGuaiacols"> <atomArray> <atom id="Guaiacols-atom1" elementType="C" x2="1900.0" y2="-270690.0"/> <atom id="Guaiacols-atom2" elementType="C" x2="73350.0" y2="-311940.0"/> <atom id="Guaiacols-atom3" elementType="C" x2="144790.0" y2="-270690.0"/> <atom id="Guaiacols-atom4" elementType="C" x2="144790.0" y2="-188190.0"/> <atom id="Guaiacols-atom5" elementType="C" x2="73350.0" y2="-146940.0"/> <atom id="Guaiacols-atom6" elementType="C" x2="1900.0" y2="-188190.0"/> <atom id="Guaiacols-atom7" elementType="O" x2="-69550.0" y2="-146940.0"/> <atom id="Guaiacols-atom8" elementType="O" x2="73350.0" y2="-64440.0"/> <atom id="Guaiacols-atom9" elementType="C" x2="1900.0" y2="-23190.0"/> <atom id="Guaiacols-atom10" elementType="R1" x2="-69550.0" y2="-311940.0"/> <atom id="Guaiacols-atom11" elementType="R2" x2="73350.0" y2="-394440.0"/> <atom id="Guaiacols-atom12" elementType="R3" x2="216240.0" y2="-311940.0"/> <atom id="Guaiacols-atom13" elementType="R4" x2="216240.0" y2="-146940.0"/> </atomArray> <bondArray> <bond id="Guaiacols-bond1" atomRefs="Guaiacols-atom8 Guaiacols-atom9" order="1"/> <bond id="Guaiacols-bond2" atomRefs="Guaiacols-atom5 Guaiacols-atom8" order="1"/> <bond id="Guaiacols-bond3" atomRefs="Guaiacols-atom6 Guaiacols-atom7" order="1"/> <bond id="Guaiacols-bond4" atomRefs="Guaiacols-atom6 Guaiacols-atom5" order="2"/> <bond id="Guaiacols-bond5" atomRefs="Guaiacols-atom5 Guaiacols-atom4" order="1"/> <bond id="Guaiacols-bond6" atomRefs="Guaiacols-atom4 Guaiacols-atom3" order="2"/> <bond id="Guaiacols-bond7" atomRefs="Guaiacols-atom3 Guaiacols-atom2" order="1"/> <bond id="Guaiacols-bond8" atomRefs="Guaiacols-atom2 Guaiacols-atom1" order="2"/> <bond id="Guaiacols-bond9" atomRefs="Guaiacols-atom1 Guaiacols-atom6" order="1"/> <bond id="Guaiacols-bond10" atomRefs="Guaiacols-atom1 Guaiacols-atom10" order="1"/> <bond id="Guaiacols-bond11" atomRefs="Guaiacols-atom2 Guaiacols-atom11" order="1"/> <bond id="Guaiacols-bond12" atomRefs="Guaiacols-atom3 Guaiacols-atom12" order="1"/> <bond id="Guaiacols-bond13" atomRefs="Guaiacols-atom4 Guaiacols-atom13" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">COC1(C([R4])=C([R3])C([R2])=C([R1])C=1O)</string> </molecule> </cml>
<atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom1" elementType="C" x2="733730.0" y2="-250560.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom2" elementType="C" x2="860440.0" y2="-320640.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom3" elementType="C" x2="477420.0" y2="-483380.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom4" elementType="C" x2="185540.0" y2="0.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom5" elementType="C" x2="99330.0" y2="-570.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom6" elementType="H" x2="431350.0" y2="-153170.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom7" elementType="C" x2="214340.0" y2="-276880.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom8" elementType="C" x2="428670.0" y2="-400620.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom9" elementType="O" x2="0.0" y2="-70630.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom10" elementType="C" x2="357240.0" y2="-111880.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom11" elementType="C" x2="663400.0" y2="-373660.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom12" elementType="C" x2="285790.0" y2="-70630.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom13" elementType="C" x2="743090.0" y2="-394980.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom14" elementType="C" x2="613320.0" y2="-439230.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom15" elementType="C" x2="71450.0" y2="-194380.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom16" elementType="C" x2="285790.0" y2="-318130.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom17" elementType="C" x2="555630.0" y2="-276880.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom18" elementType="C" x2="142900.0" y2="-235630.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom19" elementType="C" x2="507140.0" y2="-210130.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom20" elementType="C" x2="357240.0" y2="-359380.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom21" elementType="C" x2="357240.0" y2="-194380.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom22" elementType="C" x2="777940.0" y2="-320210.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom23" elementType="C" x2="532630.0" y2="-422070.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom24" elementType="C" x2="71450.0" y2="-111880.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom25" elementType="C" x2="142900.0" y2="-70630.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom26" elementType="C" x2="285790.0" y2="-235630.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom27" elementType="C" x2="507140.0" y2="-343620.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom28" elementType="C" x2="214340.0" y2="-111880.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom29" elementType="C" x2="428670.0" y2="-235630.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom30" elementType="C" x2="214340.0" y2="-194380.0"/> <atom id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom31" elementType="C" x2="428670.0" y2="-318130.0"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond1" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom29 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom31" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond2" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom28 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom30" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond3" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom27 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom31" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond4" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom26 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom30" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond5" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom28 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom25" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond6" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom24 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom25" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond7" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom23 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom27" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond8" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom21 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom29" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond9" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom26 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom21" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond10" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom20 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom31" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond11" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom19 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom29" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond12" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom18 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom30" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond13" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom27 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom17" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond14" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom17 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom19" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond15" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom16 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom26" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond16" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom16 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom20" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond17" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom15 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom24" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond18" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom15 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom18" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond19" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom14 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom23" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond20" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom13 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom22" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond21" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom12 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom28" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond22" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom11 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom14" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond23" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom11 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom13" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond24" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom10 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom21" order="2"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond25" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom10 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom12" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond26" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom24 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom9" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond27" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom31 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom8" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond28" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom30 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom7" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond29" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom29 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom6" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond30" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom5 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom25" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond31" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom4 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom25" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond32" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom23 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom3" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond33" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom2 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom22" order="1"/> <bond id="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-bond34" atomRefs="44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom1 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET-atom22" order="1"/> <formula concise="O 1 H 50 C 29"/> 428.74 CC(C)CCCC(C)C1(CC[CH]2(C3(=CCC4(C(C)(C)C(O)CCC(C)(C(CCC(C)12)3)4))))
<atom id="MORPHINE-atom1" elementType="C" x2="4810.0" y2="-3011.0"/> <atom id="MORPHINE-atom2" elementType="C" x2="2858.0" y2="-2488.0"/> <atom id="MORPHINE-atom3" elementType="C" x2="2858.0" y2="-5788.0"/> <atom id="MORPHINE-atom4" elementType="C" x2="2144.0" y2="-6201.0"/> <atom id="MORPHINE-atom5" elementType="C" x2="3803.0" y2="-4298.0"/> <atom id="MORPHINE-atom6" elementType="C" x2="2727.0" y2="-4309.0"/> <atom id="MORPHINE-atom7" elementType="C" x2="3572.0" y2="-4551.0"/> <atom id="MORPHINE-atom8" elementType="O" x2="714.0" y2="-2076.0"/> <atom id="MORPHINE-atom9" elementType="O" x2="714.0" y2="-6201.0"/> <atom id="MORPHINE-atom10" elementType="C" x2="1429.0" y2="-2488.0"/> <atom id="MORPHINE-atom11" elementType="C" x2="2858.0" y2="-3313.0"/> <atom id="MORPHINE-atom12" elementType="C" x2="1429.0" y2="-4963.0"/> <atom id="MORPHINE-atom13" elementType="C" x2="2858.0" y2="-4963.0"/> <atom id="MORPHINE-atom14" elementType="C" x2="1429.0" y2="-5788.0"/> <atom id="MORPHINE-atom15" elementType="C" x2="2144.0" y2="-4551.0"/> <atom id="MORPHINE-atom16" elementType="N" x2="4398.0" y2="-3726.0" formalCharge="1"/> <atom id="MORPHINE-atom17" elementType="C" x2="2144.0" y2="-2076.0"/> <atom id="MORPHINE-atom18" elementType="C" x2="3572.0" y2="-3726.0"/> <atom id="MORPHINE-atom19" elementType="C" x2="2144.0" y2="-3726.0"/> <atom id="MORPHINE-atom20" elementType="O" x2="777.0" y2="-4269.0"/> <atom id="MORPHINE-atom21" elementType="C" x2="1429.0" y2="-3313.0"/> <bond id="MORPHINE-bond1" atomRefs="MORPHINE-atom20 MORPHINE-atom21" order="1"/> <bond id="MORPHINE-bond2" atomRefs="MORPHINE-atom1 MORPHINE-atom16" order="1"/> <bond id="MORPHINE-bond3" atomRefs="MORPHINE-atom20 MORPHINE-atom12" order="1"/> <bond id="MORPHINE-bond4" atomRefs="MORPHINE-atom2 MORPHINE-atom11" order="1"/> <bond id="MORPHINE-bond5" atomRefs="MORPHINE-atom2 MORPHINE-atom17" order="2"/> <bond id="MORPHINE-bond6" atomRefs="MORPHINE-atom21 MORPHINE-atom10" order="1"/> <bond id="MORPHINE-bond7" atomRefs="MORPHINE-atom21 MORPHINE-atom19" order="1"/> <bond id="MORPHINE-bond8" atomRefs="MORPHINE-atom4 MORPHINE-atom3" order="2"/> <bond id="MORPHINE-bond9" atomRefs="MORPHINE-atom3 MORPHINE-atom13" order="1"/> <bond id="MORPHINE-bond10" atomRefs="MORPHINE-atom14 MORPHINE-atom4" order="1"/> <bond id="MORPHINE-bond11" atomRefs="MORPHINE-atom5 MORPHINE-atom6" order="1"/> <bond id="MORPHINE-bond12" atomRefs="MORPHINE-atom16 MORPHINE-atom5" order="1"/> <bond id="MORPHINE-bond13" atomRefs="MORPHINE-atom19 MORPHINE-atom6" order="1"/> <bond id="MORPHINE-bond14" atomRefs="MORPHINE-atom7 MORPHINE-atom13" order="1"/> <bond id="MORPHINE-bond15" atomRefs="MORPHINE-atom7 MORPHINE-atom18" order="1"/> <bond id="MORPHINE-bond16" atomRefs="MORPHINE-atom8 MORPHINE-atom10" order="1"/> <bond id="MORPHINE-bond17" atomRefs="MORPHINE-atom9 MORPHINE-atom14" order="1"/> <bond id="MORPHINE-bond18" atomRefs="MORPHINE-atom10 MORPHINE-atom17" order="1"/> <bond id="MORPHINE-bond19" atomRefs="MORPHINE-atom18 MORPHINE-atom11" order="1"/> <bond id="MORPHINE-bond20" atomRefs="MORPHINE-atom11 MORPHINE-atom19" order="1"/> <bond id="MORPHINE-bond21" atomRefs="MORPHINE-atom12 MORPHINE-atom14" order="2"/> <bond id="MORPHINE-bond22" atomRefs="MORPHINE-atom15 MORPHINE-atom12" order="1"/> <bond id="MORPHINE-bond23" atomRefs="MORPHINE-atom13 MORPHINE-atom15" order="2"/> <bond id="MORPHINE-bond24" atomRefs="MORPHINE-atom15 MORPHINE-atom19" order="1"/> <bond id="MORPHINE-bond25" atomRefs="MORPHINE-atom16 MORPHINE-atom18" order="1"/> <formula concise="H 20 N 1 O 3 C 17"/> 286.35 C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(C=C4)O)O))(CC5))))
<atom id="NICOTINATE_NUCLEOTIDE-atom1" elementType="C" x2="1573.0" y2="-590.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom2" elementType="O" x2="34308.0" y2="1966.0" formalCharge="-1"/> <atom id="NICOTINATE_NUCLEOTIDE-atom3" elementType="C" x2="-14254.0" y2="8159.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom4" elementType="N" x2="-14254.0" y2="-9536.0" formalCharge="1"/> <atom id="NICOTINATE_NUCLEOTIDE-atom5" elementType="C" x2="-21136.0" y2="-13566.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom6" elementType="C" x2="-9241.0" y2="-590.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom7" elementType="O" x2="-34407.0" y2="-21431.0" formalCharge="-1"/> <atom id="NICOTINATE_NUCLEOTIDE-atom8" elementType="C" x2="-21136.0" y2="-21922.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom9" elementType="O" x2="-3244.0" y2="13763.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom10" elementType="C" x2="7668.0" y2="8159.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom11" elementType="C" x2="-13959.0" y2="-25854.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom12" elementType="P" x2="28017.0" y2="1966.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom13" elementType="O" x2="21332.0" y2="1966.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom14" elementType="C" x2="-6980.0" y2="-21922.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom15" elementType="C" x2="-27329.0" y2="-25854.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom16" elementType="O" x2="28017.0" y2="-4719.0" formalCharge="-1"/> <atom id="NICOTINATE_NUCLEOTIDE-atom17" elementType="O" x2="1573.0" y2="4522.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom18" elementType="O" x2="-27329.0" y2="-34407.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom19" elementType="O" x2="-9241.0" y2="4522.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom20" elementType="O" x2="28017.0" y2="9044.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom21" elementType="C" x2="-6980.0" y2="-13566.0"/> <atom id="NICOTINATE_NUCLEOTIDE-atom22" elementType="C" x2="12288.0" y2="1868.0"/> <bond id="NICOTINATE_NUCLEOTIDE-bond1" atomRefs="NICOTINATE_NUCLEOTIDE-atom22 NICOTINATE_NUCLEOTIDE-atom13" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond2" atomRefs="NICOTINATE_NUCLEOTIDE-atom21 NICOTINATE_NUCLEOTIDE-atom4" order="2"/> <bond id="NICOTINATE_NUCLEOTIDE-bond3" atomRefs="NICOTINATE_NUCLEOTIDE-atom20 NICOTINATE_NUCLEOTIDE-atom12" order="2"/> <bond id="NICOTINATE_NUCLEOTIDE-bond4" atomRefs="NICOTINATE_NUCLEOTIDE-atom19 NICOTINATE_NUCLEOTIDE-atom6" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond5" atomRefs="NICOTINATE_NUCLEOTIDE-atom18 NICOTINATE_NUCLEOTIDE-atom15" order="2"/> <bond id="NICOTINATE_NUCLEOTIDE-bond6" atomRefs="NICOTINATE_NUCLEOTIDE-atom17 NICOTINATE_NUCLEOTIDE-atom1" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond7" atomRefs="NICOTINATE_NUCLEOTIDE-atom16 NICOTINATE_NUCLEOTIDE-atom12" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond8" atomRefs="NICOTINATE_NUCLEOTIDE-atom15 NICOTINATE_NUCLEOTIDE-atom8" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond9" atomRefs="NICOTINATE_NUCLEOTIDE-atom14 NICOTINATE_NUCLEOTIDE-atom21" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond10" atomRefs="NICOTINATE_NUCLEOTIDE-atom12 NICOTINATE_NUCLEOTIDE-atom13" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond11" atomRefs="NICOTINATE_NUCLEOTIDE-atom11 NICOTINATE_NUCLEOTIDE-atom14" order="2"/> <bond id="NICOTINATE_NUCLEOTIDE-bond12" atomRefs="NICOTINATE_NUCLEOTIDE-atom10 NICOTINATE_NUCLEOTIDE-atom9" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond13" atomRefs="NICOTINATE_NUCLEOTIDE-atom10 NICOTINATE_NUCLEOTIDE-atom1" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond14" atomRefs="NICOTINATE_NUCLEOTIDE-atom10 NICOTINATE_NUCLEOTIDE-atom22" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond15" atomRefs="NICOTINATE_NUCLEOTIDE-atom9 NICOTINATE_NUCLEOTIDE-atom3" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond16" atomRefs="NICOTINATE_NUCLEOTIDE-atom8 NICOTINATE_NUCLEOTIDE-atom11" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond17" atomRefs="NICOTINATE_NUCLEOTIDE-atom7 NICOTINATE_NUCLEOTIDE-atom15" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond18" atomRefs="NICOTINATE_NUCLEOTIDE-atom5 NICOTINATE_NUCLEOTIDE-atom8" order="2"/> <bond id="NICOTINATE_NUCLEOTIDE-bond19" atomRefs="NICOTINATE_NUCLEOTIDE-atom4 NICOTINATE_NUCLEOTIDE-atom5" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond20" atomRefs="NICOTINATE_NUCLEOTIDE-atom4 NICOTINATE_NUCLEOTIDE-atom3" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond21" atomRefs="NICOTINATE_NUCLEOTIDE-atom3 NICOTINATE_NUCLEOTIDE-atom6" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond22" atomRefs="NICOTINATE_NUCLEOTIDE-atom2 NICOTINATE_NUCLEOTIDE-atom12" order="1"/> <bond id="NICOTINATE_NUCLEOTIDE-bond23" atomRefs="NICOTINATE_NUCLEOTIDE-atom1 NICOTINATE_NUCLEOTIDE-atom6" order="1"/> <formula concise="H 12 P 1 N 1 O 9 C 11"/> 333.191 C2(C=CC(=C[N+](C1(C(C(C(COP([O-])([O-])=O)O1)O)O))=2)C([O-])=O)
<cml> <molecule id="Heparan-sulfate-GlcA2S" title="[heparan-sulfate]-2-O-sulfo-beta-D-glucuronate" formalCharge="-1" dictRef="dictHeparan-sulfate-GlcA2S"> <atomArray> <atom id="Heparan-sulfate-GlcA2S-atom1" elementType="O" x2="1303.0" y2="1165.0"/> <atom id="Heparan-sulfate-GlcA2S-atom2" elementType="O" x2="1160.0" y2="1165.0"/> <atom id="Heparan-sulfate-GlcA2S-atom3" elementType="O" x2="1303.0" y2="1329.0"/> <atom id="Heparan-sulfate-GlcA2S-atom4" elementType="O" x2="1161.0" y2="1412.0"/> <atom id="Heparan-sulfate-GlcA2S-atom5" elementType="O" x2="1017.0" y2="1082.0"/> <atom id="Heparan-sulfate-GlcA2S-atom6" elementType="O" x2="946.0" y2="1205.0"/> <atom id="Heparan-sulfate-GlcA2S-atom7" elementType="C" x2="1233.0" y2="1206.0"/> <atom id="Heparan-sulfate-GlcA2S-atom8" elementType="C" x2="1233.0" y2="1288.0"/> <atom id="Heparan-sulfate-GlcA2S-atom9" elementType="C" x2="1089.0" y2="1205.0"/> <atom id="Heparan-sulfate-GlcA2S-atom10" elementType="C" x2="1161.0" y2="1329.0"/> <atom id="Heparan-sulfate-GlcA2S-atom11" elementType="C" x2="1089.0" y2="1287.0"/> <atom id="Heparan-sulfate-GlcA2S-atom12" elementType="C" x2="1017.0" y2="1165.0"/> <atom id="Heparan-sulfate-GlcA2S-atom13" elementType="O" x2="1016.0" y2="1327.0"/> <atom id="Heparan-sulfate-GlcA2S-atom14" elementType="R1" x2="945.0" y2="1368.0"/> <atom id="Heparan-sulfate-GlcA2S-atom15" elementType="R2" x2="1375.0" y2="1123.0"/> <atom id="Heparan-sulfate-GlcA2S-atom16" elementType="S" x2="1385.0" y2="1329.0"/> <atom id="Heparan-sulfate-GlcA2S-atom17" elementType="O" x2="1467.0" y2="1329.0" formalCharge="-1"/> <atom id="Heparan-sulfate-GlcA2S-atom18" elementType="O" x2="1385.0" y2="1247.0"/> <atom id="Heparan-sulfate-GlcA2S-atom19" elementType="O" x2="1385.0" y2="1411.0"/> </atomArray> <bondArray> <bond id="Heparan-sulfate-GlcA2S-bond1" atomRefs="Heparan-sulfate-GlcA2S-atom7 Heparan-sulfate-GlcA2S-atom1" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond2" atomRefs="Heparan-sulfate-GlcA2S-atom2 Heparan-sulfate-GlcA2S-atom7" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond3" atomRefs="Heparan-sulfate-GlcA2S-atom2 Heparan-sulfate-GlcA2S-atom9" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond4" atomRefs="Heparan-sulfate-GlcA2S-atom8 Heparan-sulfate-GlcA2S-atom3" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond5" atomRefs="Heparan-sulfate-GlcA2S-atom10 Heparan-sulfate-GlcA2S-atom4" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond6" atomRefs="Heparan-sulfate-GlcA2S-atom5 Heparan-sulfate-GlcA2S-atom12" order="2"/> <bond id="Heparan-sulfate-GlcA2S-bond7" atomRefs="Heparan-sulfate-GlcA2S-atom6 Heparan-sulfate-GlcA2S-atom12" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond8" atomRefs="Heparan-sulfate-GlcA2S-atom7 Heparan-sulfate-GlcA2S-atom8" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond9" atomRefs="Heparan-sulfate-GlcA2S-atom8 Heparan-sulfate-GlcA2S-atom10" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond10" atomRefs="Heparan-sulfate-GlcA2S-atom9 Heparan-sulfate-GlcA2S-atom11" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond11" atomRefs="Heparan-sulfate-GlcA2S-atom9 Heparan-sulfate-GlcA2S-atom12" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond12" atomRefs="Heparan-sulfate-GlcA2S-atom10 Heparan-sulfate-GlcA2S-atom11" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond13" atomRefs="Heparan-sulfate-GlcA2S-atom11 Heparan-sulfate-GlcA2S-atom13" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond14" atomRefs="Heparan-sulfate-GlcA2S-atom13 Heparan-sulfate-GlcA2S-atom14" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond15" atomRefs="Heparan-sulfate-GlcA2S-atom1 Heparan-sulfate-GlcA2S-atom15" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond16" atomRefs="Heparan-sulfate-GlcA2S-atom3 Heparan-sulfate-GlcA2S-atom16" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond17" atomRefs="Heparan-sulfate-GlcA2S-atom16 Heparan-sulfate-GlcA2S-atom17" order="1"/> <bond id="Heparan-sulfate-GlcA2S-bond18" atomRefs="Heparan-sulfate-GlcA2S-atom16 Heparan-sulfate-GlcA2S-atom18" order="2"/> <bond id="Heparan-sulfate-GlcA2S-bond19" atomRefs="Heparan-sulfate-GlcA2S-atom16 Heparan-sulfate-GlcA2S-atom19" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(C(C(O[R1])C(C(O)=O)O1)O)OS(=O)(=O)[O-])O[R2]</string> </molecule> </cml>
<atom id="METHYLAMINE-atom1" elementType="N" x2="-413.0" y2="-413.0" formalCharge="1"/> <atom id="METHYLAMINE-atom2" elementType="C" x2="412.0" y2="-413.0"/> <bond id="METHYLAMINE-bond1" atomRefs="METHYLAMINE-atom2 METHYLAMINE-atom1" order="1"/> <formula concise="H 6 C 1 N 1"/> 32.065 C[N+] methanamine
<atom id="S-3-HYDROXYBUTANOYL-COA-atom1" elementType="O" x2="1645000.0" y2="953600.0"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom2" elementType="O" x2="-927200.0" y2="1725400.0"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom3" elementType="C" x2="2327200.0" y2="1446900.0"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom4" elementType="C" x2="2077400.0" y2="2221900.0"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom5" elementType="C" x2="1235400.0" y2="2221900.0"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom6" elementType="C" x2="973500.0" y2="1434800.0"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom7" elementType="C" x2="201000.0" y2="1191900.0"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom8" elementType="P" x2="-2243400.0" y2="1740400.0"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom9" elementType="O" x2="-2255900.0" y2="933900.0" formalCharge="-1"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom10" elementType="O" x2="-3073000.0" y2="1726200.0"/> <atom id="S-3-HYDROXYBUTANOYL-COA-atom11" elementType="O" x2="-2249100.0" y2="3537000.0"/> 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id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond16" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom20 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom31" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond17" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom19 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom34" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond18" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom19 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom30" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond19" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom18 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom33" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond20" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom18 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom32" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond21" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom35 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom17" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond22" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom33 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom16" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond23" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom36 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom15" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond24" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom15 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom22" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond25" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom32 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom14" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond26" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom14 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom17" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond27" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom31 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom13" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond28" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom30 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom12" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond29" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom29 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom11" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond30" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom28 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom10" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond31" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom27 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom9" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond32" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom26 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom8" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond33" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom25 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom7" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond34" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom24 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom6" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond35" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom23 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom5" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond36" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom4 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom13" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond37" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom3 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom12" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond38" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom2 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom22" order="2"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond39" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom1 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom22" order="1"/> <bond id="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-bond40" atomRefs="6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom16 6-2-N-ACETYL-ETCETERA-MANNOSYL-R-atom38" order="1"/> <formula concise=""/> CC(=O)NC3(C(O)C(O)C(CO)OC(OC2(C(O)C(O)C(CO)OC(OCC1(OC(O[a glycoprotein])C(O)C(O)C(O)1))2))3)
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id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond3" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom27 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom34" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond4" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom27 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom29" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond5" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom26 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom33" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond6" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom26 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom28" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond7" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom24 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom34" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond8" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom24 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom33" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond9" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom23 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom32" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond10" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom22 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom31" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond11" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom21 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom32" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond12" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom20 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom31" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond13" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom19 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom30" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond14" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom18 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom25" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond15" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom17 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom34" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond16" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom16 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom23" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond17" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom16 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom22" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond18" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom15 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom21" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond19" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom15 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom19" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond20" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom14 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom20" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond21" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom14 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom18" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond22" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom29 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom13" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond23" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom12 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom28" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond24" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom13 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom11" order="2"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond25" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom10 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom12" order="2"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond26" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom11 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom10" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond27" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom9 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom25" order="2"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond28" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom9 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom17" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond29" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom8 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom27" order="2"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond30" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom7 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom26" order="2"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond31" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom6 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom33" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond32" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom5 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom32" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond33" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom4 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom31" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond34" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom3 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom30" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond35" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom2 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom30" order="1"/> <bond id="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-bond36" atomRefs="23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom1 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ-atom25" order="1"/> <formula concise="H 46 O 3 C 31"/> 466.703 CC(=CCC13(OC(C)(C(=O)C2(C=CC=CC(C(=O)1)=2))3))CCCC(C)CCCC(C)CCCC(C)C
<cml> <molecule id="2-3-4-Saturated-L-Phosphatidates" title="a 2,3,4-saturated L-phosphatidate" formalCharge="-2" dictRef="dict2-3-4-Saturated-L-Phosphatidates"> <atomArray> <atom id="2-3-4-Saturated-L-Phosphatidates-atom1" elementType="O" x2="34830.0" y2="-51610.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom2" elementType="C" x2="41980.0" y2="-47480.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom3" elementType="C" x2="49120.0" y2="-51610.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom4" elementType="O" x2="56270.0" y2="-47480.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom5" elementType="C" x2="49120.0" y2="-59860.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom6" elementType="C" x2="63410.0" y2="-51610.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom7" elementType="O" x2="63410.0" y2="-59860.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom8" elementType="C" x2="27690.0" y2="-47480.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom9" elementType="C" x2="20540.0" y2="-51610.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom10" elementType="O" x2="27690.0" y2="-39240.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom11" elementType="O" x2="41980.0" y2="-63980.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom12" elementType="P" x2="41980.0" y2="-72240.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom13" elementType="O" x2="33690.0" y2="-72190.0" formalCharge="-1"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom14" elementType="O" x2="50190.0" y2="-72190.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom15" elementType="O" x2="41830.0" y2="-80710.0" formalCharge="-1"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom16" elementType="C" x2="70560.0" y2="-47480.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom17" elementType="C" x2="13395.0" y2="-47485.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom18" elementType="C" x2="6251.0" y2="-51610.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom19" elementType="R" x2="-894.0" y2="-47485.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom20" elementType="C" x2="77705.0" y2="-51605.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom21" elementType="C" x2="84849.0" y2="-47480.0"/> <atom id="2-3-4-Saturated-L-Phosphatidates-atom22" elementType="R2" x2="91994.0" y2="-51605.0"/> </atomArray> <bondArray> <bond id="2-3-4-Saturated-L-Phosphatidates-bond1" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom1 2-3-4-Saturated-L-Phosphatidates-atom2" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond2" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom2 2-3-4-Saturated-L-Phosphatidates-atom3" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond3" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom3 2-3-4-Saturated-L-Phosphatidates-atom4" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond4" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom3 2-3-4-Saturated-L-Phosphatidates-atom5" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond5" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom4 2-3-4-Saturated-L-Phosphatidates-atom6" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond6" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom6 2-3-4-Saturated-L-Phosphatidates-atom16" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond7" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom6 2-3-4-Saturated-L-Phosphatidates-atom7" order="2"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond8" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom1 2-3-4-Saturated-L-Phosphatidates-atom8" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond9" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom8 2-3-4-Saturated-L-Phosphatidates-atom9" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond10" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom8 2-3-4-Saturated-L-Phosphatidates-atom10" order="2"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond11" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom5 2-3-4-Saturated-L-Phosphatidates-atom11" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond12" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom11 2-3-4-Saturated-L-Phosphatidates-atom12" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond13" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom12 2-3-4-Saturated-L-Phosphatidates-atom13" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond14" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom12 2-3-4-Saturated-L-Phosphatidates-atom14" order="2"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond15" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom12 2-3-4-Saturated-L-Phosphatidates-atom15" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond16" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom9 2-3-4-Saturated-L-Phosphatidates-atom17" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond17" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom17 2-3-4-Saturated-L-Phosphatidates-atom18" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond18" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom18 2-3-4-Saturated-L-Phosphatidates-atom19" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond19" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom16 2-3-4-Saturated-L-Phosphatidates-atom20" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond20" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom20 2-3-4-Saturated-L-Phosphatidates-atom21" order="1"/> <bond id="2-3-4-Saturated-L-Phosphatidates-bond21" atomRefs="2-3-4-Saturated-L-Phosphatidates-atom21 2-3-4-Saturated-L-Phosphatidates-atom22" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP([O-])(=O)[O-])C(OC(=O)CCC[R2])COC(=O)CCC[R]</string> </molecule> </cml>
<cml> <molecule id="Cholesterol-esters" title="a cholesterol ester" formalCharge="0" dictRef="dictCholesterol-esters"> <atomArray> <atom id="Cholesterol-esters-atom1" elementType="C" x2="1655620.0" y2="-686640.0"/> <atom id="Cholesterol-esters-atom2" elementType="C" x2="1537540.0" y2="-483800.0"/> <atom id="Cholesterol-esters-atom3" elementType="C" x2="951500.0" y2="-689120.0"/> <atom id="Cholesterol-esters-atom4" elementType="C" x2="588010.0" y2="-341770.0"/> <atom id="Cholesterol-esters-atom5" elementType="C" x2="947110.0" y2="-551810.0"/> <atom id="Cholesterol-esters-atom6" elementType="O" x2="118330.0" y2="-205880.0"/> <atom id="Cholesterol-esters-atom7" elementType="R" x2="0.0" y2="-3180.0"/> <atom id="Cholesterol-esters-atom8" elementType="C" x2="708290.0" y2="-470.0"/> <atom id="Cholesterol-esters-atom9" elementType="C" x2="1303310.0" y2="-620140.0"/> <atom id="Cholesterol-esters-atom10" elementType="C" x2="827990.0" y2="-68690.0"/> <atom id="Cholesterol-esters-atom11" elementType="C" x2="1420900.0" y2="-687480.0"/> <atom id="Cholesterol-esters-atom12" elementType="C" x2="1186200.0" y2="-688290.0"/> <atom id="Cholesterol-esters-atom13" elementType="C" x2="1188040.0" y2="-415180.0"/> <atom id="Cholesterol-esters-atom14" elementType="C" x2="1187570.0" y2="-276350.0"/> <atom id="Cholesterol-esters-atom15" elementType="C" x2="352370.0" y2="-206260.0"/> <atom id="Cholesterol-esters-atom16" elementType="C" x2="706100.0" y2="-414650.0"/> <atom id="Cholesterol-esters-atom17" elementType="C" x2="469720.0" y2="-274010.0"/> <atom id="Cholesterol-esters-atom18" elementType="C" x2="826290.0" y2="-484700.0"/> <atom id="Cholesterol-esters-atom19" elementType="C" x2="469720.0" y2="0.0"/> <atom id="Cholesterol-esters-atom20" elementType="O" x2="234700.0" y2="-2060.0"/> <atom id="Cholesterol-esters-atom21" elementType="C" x2="117670.0" y2="-70370.0"/> <atom id="Cholesterol-esters-atom22" elementType="C" x2="588590.0" y2="-69250.0"/> <atom id="Cholesterol-esters-atom23" elementType="C" x2="1538010.0" y2="-619310.0"/> <atom id="Cholesterol-esters-atom24" elementType="C" x2="1068610.0" y2="-620950.0"/> <atom id="Cholesterol-esters-atom25" elementType="C" x2="352370.0" y2="-69250.0"/> <atom id="Cholesterol-esters-atom26" elementType="C" x2="827050.0" y2="-207150.0"/> <atom id="Cholesterol-esters-atom27" elementType="C" x2="1068130.0" y2="-485440.0"/> <atom id="Cholesterol-esters-atom28" elementType="C" x2="707350.0" y2="-275930.0"/> <atom id="Cholesterol-esters-atom29" elementType="C" x2="947240.0" y2="-277190.0"/> <atom id="Cholesterol-esters-atom30" elementType="C" x2="588590.0" y2="-206260.0"/> <atom id="Cholesterol-esters-atom31" elementType="C" x2="947720.0" y2="-416030.0"/> </atomArray> <bondArray> <bond id="Cholesterol-esters-bond1" atomRefs="Cholesterol-esters-atom29 Cholesterol-esters-atom31" order="1"/> <bond id="Cholesterol-esters-bond2" atomRefs="Cholesterol-esters-atom28 Cholesterol-esters-atom30" order="1"/> <bond id="Cholesterol-esters-bond3" atomRefs="Cholesterol-esters-atom27 Cholesterol-esters-atom31" order="1"/> <bond id="Cholesterol-esters-bond4" atomRefs="Cholesterol-esters-atom26 Cholesterol-esters-atom29" order="1"/> <bond id="Cholesterol-esters-bond5" atomRefs="Cholesterol-esters-atom26 Cholesterol-esters-atom28" order="1"/> <bond id="Cholesterol-esters-bond6" atomRefs="Cholesterol-esters-atom24 Cholesterol-esters-atom27" order="1"/> <bond id="Cholesterol-esters-bond7" atomRefs="Cholesterol-esters-atom22 Cholesterol-esters-atom30" order="1"/> <bond id="Cholesterol-esters-bond8" atomRefs="Cholesterol-esters-atom25 Cholesterol-esters-atom20" order="1"/> <bond id="Cholesterol-esters-bond9" atomRefs="Cholesterol-esters-atom20 Cholesterol-esters-atom21" order="1"/> <bond id="Cholesterol-esters-bond10" atomRefs="Cholesterol-esters-atom19 Cholesterol-esters-atom25" order="1"/> <bond id="Cholesterol-esters-bond11" atomRefs="Cholesterol-esters-atom19 Cholesterol-esters-atom22" order="1"/> <bond id="Cholesterol-esters-bond12" atomRefs="Cholesterol-esters-atom18 Cholesterol-esters-atom31" order="1"/> <bond id="Cholesterol-esters-bond13" atomRefs="Cholesterol-esters-atom17 Cholesterol-esters-atom30" order="1"/> <bond id="Cholesterol-esters-bond14" atomRefs="Cholesterol-esters-atom16 Cholesterol-esters-atom28" order="1"/> <bond id="Cholesterol-esters-bond15" atomRefs="Cholesterol-esters-atom16 Cholesterol-esters-atom18" order="1"/> <bond id="Cholesterol-esters-bond16" atomRefs="Cholesterol-esters-atom15 Cholesterol-esters-atom25" order="1"/> <bond id="Cholesterol-esters-bond17" atomRefs="Cholesterol-esters-atom15 Cholesterol-esters-atom17" order="1"/> <bond id="Cholesterol-esters-bond18" atomRefs="Cholesterol-esters-atom14 Cholesterol-esters-atom29" order="1"/> <bond id="Cholesterol-esters-bond19" atomRefs="Cholesterol-esters-atom13 Cholesterol-esters-atom27" order="1"/> <bond id="Cholesterol-esters-bond20" atomRefs="Cholesterol-esters-atom13 Cholesterol-esters-atom14" order="1"/> <bond id="Cholesterol-esters-bond21" atomRefs="Cholesterol-esters-atom12 Cholesterol-esters-atom24" order="1"/> <bond id="Cholesterol-esters-bond22" atomRefs="Cholesterol-esters-atom11 Cholesterol-esters-atom23" order="1"/> <bond id="Cholesterol-esters-bond23" atomRefs="Cholesterol-esters-atom10 Cholesterol-esters-atom26" order="1"/> <bond id="Cholesterol-esters-bond24" atomRefs="Cholesterol-esters-atom9 Cholesterol-esters-atom12" order="1"/> <bond id="Cholesterol-esters-bond25" atomRefs="Cholesterol-esters-atom9 Cholesterol-esters-atom11" order="1"/> <bond id="Cholesterol-esters-bond26" atomRefs="Cholesterol-esters-atom8 Cholesterol-esters-atom22" order="2"/> <bond id="Cholesterol-esters-bond27" atomRefs="Cholesterol-esters-atom8 Cholesterol-esters-atom10" order="1"/> <bond id="Cholesterol-esters-bond28" atomRefs="Cholesterol-esters-atom7 Cholesterol-esters-atom21" order="1"/> <bond id="Cholesterol-esters-bond29" atomRefs="Cholesterol-esters-atom6 Cholesterol-esters-atom21" order="2"/> <bond id="Cholesterol-esters-bond30" atomRefs="Cholesterol-esters-atom31 Cholesterol-esters-atom5" order="1"/> <bond id="Cholesterol-esters-bond31" atomRefs="Cholesterol-esters-atom30 Cholesterol-esters-atom4" order="1"/> <bond id="Cholesterol-esters-bond32" atomRefs="Cholesterol-esters-atom3 Cholesterol-esters-atom24" order="1"/> <bond id="Cholesterol-esters-bond33" atomRefs="Cholesterol-esters-atom2 Cholesterol-esters-atom23" order="1"/> <bond id="Cholesterol-esters-bond34" atomRefs="Cholesterol-esters-atom1 Cholesterol-esters-atom23" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(C)CCCC(C)C2(CCC3(C4(CC=C1(CC(CCC(C)1C(CCC(C)23)4)OC(=O)[R]))))</string> </molecule> </cml>
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x2="14292.0" y2="-17074.0"/> <atom id="NAD-atom31" elementType="C" x2="122745.0" y2="-41770.0"/> <atom id="NAD-atom32" elementType="C" x2="122745.0" y2="-33473.0"/> <atom id="NAD-atom33" elementType="C" x2="113412.0" y2="-9584.0"/> <atom id="NAD-atom34" elementType="C" x2="47233.0" y2="-6677.0"/> <atom id="NAD-atom35" elementType="C" x2="121662.0" y2="-9584.0"/> <atom id="NAD-atom36" elementType="C" x2="38983.0" y2="-6677.0"/> <atom id="NAD-atom37" elementType="C" x2="110917.0" y2="-17439.0"/> <atom id="NAD-atom38" elementType="C" x2="49781.0" y2="-14520.0"/> <atom id="NAD-atom39" elementType="C" x2="124199.0" y2="-17439.0"/> <atom id="NAD-atom40" elementType="C" x2="36428.0" y2="-14520.0"/> <atom id="NAD-atom41" elementType="N" x2="130624.0" y2="-30996.0"/> <atom id="NAD-atom42" elementType="N" x2="28585.0" y2="-17074.0" formalCharge="1"/> <atom id="NAD-atom43" elementType="P" x2="88794.0" y2="-14556.0"/> <atom id="NAD-atom44" elementType="P" x2="72324.0" y2="-14574.0"/> <bond id="NAD-bond1" atomRefs="NAD-atom40 NAD-atom42" order="1"/> <bond id="NAD-bond2" atomRefs="NAD-atom39 NAD-atom41" order="1"/> <bond id="NAD-bond3" atomRefs="NAD-atom36 NAD-atom40" order="1"/> <bond id="NAD-bond4" atomRefs="NAD-atom35 NAD-atom39" order="1"/> <bond id="NAD-bond5" atomRefs="NAD-atom34 NAD-atom38" order="1"/> <bond id="NAD-bond6" atomRefs="NAD-atom34 NAD-atom36" order="1"/> <bond id="NAD-bond7" atomRefs="NAD-atom33 NAD-atom37" order="1"/> <bond id="NAD-bond8" atomRefs="NAD-atom33 NAD-atom35" order="1"/> <bond id="NAD-bond9" atomRefs="NAD-atom41 NAD-atom32" order="1"/> <bond id="NAD-bond10" atomRefs="NAD-atom32 NAD-atom31" order="2"/> <bond id="NAD-bond11" atomRefs="NAD-atom31 NAD-atom29" order="1"/> <bond id="NAD-bond12" atomRefs="NAD-atom28 NAD-atom30" order="1"/> <bond id="NAD-bond13" atomRefs="NAD-atom27 NAD-atom44" order="1"/> <bond id="NAD-bond14" atomRefs="NAD-atom27 NAD-atom43" order="1"/> <bond id="NAD-bond15" atomRefs="NAD-atom26 NAD-atom40" order="1"/> <bond id="NAD-bond16" atomRefs="NAD-atom26 NAD-atom38" order="1"/> <bond id="NAD-bond17" atomRefs="NAD-atom25 NAD-atom39" order="1"/> <bond id="NAD-bond18" atomRefs="NAD-atom25 NAD-atom37" order="1"/> <bond id="NAD-bond19" atomRefs="NAD-atom24 NAD-atom44" order="1"/> <bond id="NAD-bond20" atomRefs="NAD-atom23 NAD-atom43" order="1"/> <bond id="NAD-bond21" atomRefs="NAD-atom31 NAD-atom22" order="1"/> <bond id="NAD-bond22" atomRefs="NAD-atom21 NAD-atom32" order="1"/> <bond id="NAD-bond23" atomRefs="NAD-atom29 NAD-atom20" order="2"/> <bond id="NAD-bond24" atomRefs="NAD-atom38 NAD-atom19" order="1"/> <bond id="NAD-bond25" atomRefs="NAD-atom19 NAD-atom24" order="1"/> <bond id="NAD-bond26" atomRefs="NAD-atom37 NAD-atom18" order="1"/> <bond id="NAD-bond27" atomRefs="NAD-atom18 NAD-atom23" order="1"/> <bond id="NAD-bond28" atomRefs="NAD-atom17 NAD-atom42" order="2"/> <bond id="NAD-bond29" atomRefs="NAD-atom30 NAD-atom17" order="1"/> <bond id="NAD-bond30" atomRefs="NAD-atom16 NAD-atom41" order="1"/> <bond id="NAD-bond31" atomRefs="NAD-atom22 NAD-atom16" order="2"/> <bond id="NAD-bond32" atomRefs="NAD-atom42 NAD-atom15" order="1"/> <bond id="NAD-bond33" atomRefs="NAD-atom14 NAD-atom21" order="2"/> <bond id="NAD-bond34" atomRefs="NAD-atom20 NAD-atom14" order="1"/> <bond id="NAD-bond35" atomRefs="NAD-atom13 NAD-atom30" order="2"/> <bond id="NAD-bond36" atomRefs="NAD-atom15 NAD-atom12" order="2"/> <bond id="NAD-bond37" atomRefs="NAD-atom12 NAD-atom13" order="1"/> <bond id="NAD-bond38" atomRefs="NAD-atom11 NAD-atom44" order="1"/> <bond id="NAD-bond39" atomRefs="NAD-atom10 NAD-atom43" order="1"/> <bond id="NAD-bond40" atomRefs="NAD-atom36 NAD-atom9" order="1"/> <bond id="NAD-bond41" atomRefs="NAD-atom35 NAD-atom8" order="1"/> <bond id="NAD-bond42" atomRefs="NAD-atom34 NAD-atom7" order="1"/> <bond id="NAD-bond43" atomRefs="NAD-atom33 NAD-atom6" order="1"/> <bond id="NAD-bond44" atomRefs="NAD-atom5 NAD-atom44" order="2"/> <bond id="NAD-bond45" atomRefs="NAD-atom4 NAD-atom43" order="2"/> <bond id="NAD-bond46" atomRefs="NAD-atom3 NAD-atom28" order="2"/> <bond id="NAD-bond47" atomRefs="NAD-atom2 NAD-atom29" order="1"/> <bond id="NAD-bond48" atomRefs="NAD-atom1 NAD-atom28" order="1"/> <formula concise="H 26 P 2 C 21 O 14 N 7"/> 662.422 C1(N=C(N)C2(N=CN(C(N=1)=2)C5(OC(COP(=O)([O-])OP(=O)([O-])OCC3(OC(C(O)C(O)3)[N+]4(C=CC=C(C=4)C(N)=O)))C(O)C(O)5)))
<atom id="THF-GLU-N-atom1" elementType="H" x2="37499.0" y2="-40114.0"/> <atom id="THF-GLU-N-atom2" elementType="H" x2="0.0" y2="-17216.0"/> <atom id="THF-GLU-N-atom3" elementType="H" x2="43295.0" y2="-8789.0"/> <atom id="THF-GLU-N-atom4" elementType="N" x2="627.0" y2="0.0"/> <atom id="THF-GLU-N-atom5" elementType="O" x2="91329.0" y2="-58698.0"/> <atom id="THF-GLU-N-atom6" elementType="O" x2="89858.0" y2="-16075.0"/> <atom id="THF-GLU-N-atom7" elementType="O" x2="74222.0" y2="-17551.0"/> <atom id="THF-GLU-N-atom8" elementType="O" x2="14342.0" y2="-25661.0"/> <atom id="THF-GLU-N-atom9" elementType="C" x2="62721.0" y2="-38199.0"/> <atom id="THF-GLU-N-atom10" elementType="C" x2="62721.0" y2="-23890.0"/> <atom id="THF-GLU-N-atom11" elementType="C" x2="54163.0" y2="-38199.0"/> <atom id="THF-GLU-N-atom12" elementType="C" x2="54606.0" y2="-23890.0"/> <atom id="THF-GLU-N-atom13" elementType="C" x2="90890.0" y2="-44243.0"/> <atom id="THF-GLU-N-atom14" elementType="C" x2="94576.0" y2="-37461.0"/> <atom id="THF-GLU-N-atom15" elementType="C" x2="36023.0" y2="-5161.0"/> <atom id="THF-GLU-N-atom16" elementType="C" x2="40890.0" y2="-21531.0"/> <atom id="THF-GLU-N-atom17" elementType="N" x2="14342.0" y2="-883.0"/> <atom id="THF-GLU-N-atom18" elementType="N" x2="29088.0" y2="-883.0"/> <atom id="THF-GLU-N-atom19" elementType="N" x2="82630.0" y2="-30824.0"/> <atom id="THF-GLU-N-atom20" elementType="N" x2="29088.0" y2="-17252.0"/> <atom id="THF-GLU-N-atom21" elementType="C" x2="95315.0" y2="-51177.0"/> <atom id="THF-GLU-N-atom22" elementType="C" x2="94282.0" y2="-23302.0"/> <atom id="THF-GLU-N-atom23" elementType="C" x2="74222.0" y2="-26104.0"/> <atom id="THF-GLU-N-atom24" elementType="C" x2="7409.0" y2="-5161.0"/> <atom id="THF-GLU-N-atom25" elementType="C" x2="66700.0" y2="-31117.0"/> <atom id="THF-GLU-N-atom26" elementType="C" x2="50183.0" y2="-30973.0"/> <atom id="THF-GLU-N-atom27" elementType="C" x2="21863.0" y2="-5161.0"/> <atom id="THF-GLU-N-atom28" elementType="C" x2="21863.0" y2="-13122.0"/> <atom id="THF-GLU-N-atom29" elementType="C" x2="14342.0" y2="-17252.0"/> <atom id="THF-GLU-N-atom30" elementType="C" x2="90297.0" y2="-30824.0"/> <atom id="THF-GLU-N-atom31" elementType="N" x2="40890.0" y2="-30973.0"/> <atom id="THF-GLU-N-atom32" elementType="N" x2="7409.0" y2="-13122.0"/> <atom id="THF-GLU-N-atom33" elementType="C" x2="36023.0" y2="-13122.0"/> <atom id="THF-GLU-N-atom34" elementType="O" x2="102532.0" y2="-23302.0"/> <atom id="THF-GLU-N-atom35" elementType="R1" x2="103352.0" y2="-53040.0"/> <bond id="THF-GLU-N-bond1" atomRefs="THF-GLU-N-atom29 THF-GLU-N-atom32" order="1"/> <bond id="THF-GLU-N-bond2" atomRefs="THF-GLU-N-atom28 THF-GLU-N-atom29" order="1"/> <bond id="THF-GLU-N-bond3" atomRefs="THF-GLU-N-atom27 THF-GLU-N-atom28" order="2"/> <bond id="THF-GLU-N-bond4" atomRefs="THF-GLU-N-atom26 THF-GLU-N-atom31" order="1"/> <bond id="THF-GLU-N-bond5" atomRefs="THF-GLU-N-atom32 THF-GLU-N-atom24" order="2"/> <bond id="THF-GLU-N-bond6" atomRefs="THF-GLU-N-atom23 THF-GLU-N-atom25" order="1"/> <bond id="THF-GLU-N-bond7" atomRefs="THF-GLU-N-atom22 THF-GLU-N-atom30" order="1"/> <bond id="THF-GLU-N-bond8" atomRefs="THF-GLU-N-atom20 THF-GLU-N-atom33" order="1"/> <bond id="THF-GLU-N-bond9" atomRefs="THF-GLU-N-atom20 THF-GLU-N-atom28" order="1"/> <bond id="THF-GLU-N-bond10" atomRefs="THF-GLU-N-atom19 THF-GLU-N-atom30" order="1"/> <bond id="THF-GLU-N-bond11" atomRefs="THF-GLU-N-atom19 THF-GLU-N-atom23" order="1"/> <bond id="THF-GLU-N-bond12" atomRefs="THF-GLU-N-atom18 THF-GLU-N-atom27" order="1"/> <bond id="THF-GLU-N-bond13" atomRefs="THF-GLU-N-atom17 THF-GLU-N-atom27" order="1"/> <bond id="THF-GLU-N-bond14" atomRefs="THF-GLU-N-atom24 THF-GLU-N-atom17" order="1"/> <bond id="THF-GLU-N-bond15" atomRefs="THF-GLU-N-atom33 THF-GLU-N-atom16" order="1"/> <bond id="THF-GLU-N-bond16" atomRefs="THF-GLU-N-atom16 THF-GLU-N-atom31" order="1"/> <bond id="THF-GLU-N-bond17" atomRefs="THF-GLU-N-atom15 THF-GLU-N-atom33" order="1"/> <bond id="THF-GLU-N-bond18" atomRefs="THF-GLU-N-atom15 THF-GLU-N-atom18" order="1"/> <bond id="THF-GLU-N-bond19" atomRefs="THF-GLU-N-atom30 THF-GLU-N-atom14" order="1"/> <bond id="THF-GLU-N-bond20" atomRefs="THF-GLU-N-atom13 THF-GLU-N-atom21" order="1"/> <bond id="THF-GLU-N-bond21" atomRefs="THF-GLU-N-atom13 THF-GLU-N-atom14" order="1"/> <bond id="THF-GLU-N-bond22" atomRefs="THF-GLU-N-atom26 THF-GLU-N-atom12" order="2"/> <bond id="THF-GLU-N-bond23" atomRefs="THF-GLU-N-atom11 THF-GLU-N-atom26" order="1"/> <bond id="THF-GLU-N-bond24" atomRefs="THF-GLU-N-atom10 THF-GLU-N-atom25" order="2"/> <bond id="THF-GLU-N-bond25" atomRefs="THF-GLU-N-atom12 THF-GLU-N-atom10" order="1"/> <bond id="THF-GLU-N-bond26" atomRefs="THF-GLU-N-atom25 THF-GLU-N-atom9" order="1"/> <bond id="THF-GLU-N-bond27" atomRefs="THF-GLU-N-atom9 THF-GLU-N-atom11" order="2"/> <bond id="THF-GLU-N-bond28" atomRefs="THF-GLU-N-atom34 THF-GLU-N-atom22" order="1"/> <bond id="THF-GLU-N-bond29" atomRefs="THF-GLU-N-atom35 THF-GLU-N-atom21" order="1"/> <bond id="THF-GLU-N-bond30" atomRefs="THF-GLU-N-atom8 THF-GLU-N-atom29" order="2"/> <bond id="THF-GLU-N-bond31" atomRefs="THF-GLU-N-atom7 THF-GLU-N-atom23" order="2"/> <bond id="THF-GLU-N-bond32" atomRefs="THF-GLU-N-atom6 THF-GLU-N-atom22" order="2"/> <bond id="THF-GLU-N-bond33" atomRefs="THF-GLU-N-atom5 THF-GLU-N-atom21" order="2"/> <bond id="THF-GLU-N-bond34" atomRefs="THF-GLU-N-atom4 THF-GLU-N-atom24" order="1"/> <bond id="THF-GLU-N-bond35" atomRefs="THF-GLU-N-atom33 THF-GLU-N-atom3" order="1"/> <bond id="THF-GLU-N-bond36" atomRefs="THF-GLU-N-atom2 THF-GLU-N-atom32" order="1"/> <bond id="THF-GLU-N-bond37" atomRefs="THF-GLU-N-atom1 THF-GLU-N-atom31" order="1"/> <formula concise=""/> 571.525 C1(NC3(NC(N)=[NH]C(=O)C(N[CH]1C[NH]C2(C=CC(=CC=2)C(=O)NC(CCC(=O)[R1])C(=O)O))=3))
<cml> <molecule id="2R-HYDROXY-FATTY-ACIDS" title="a 2(R)-hydroxy fatty acid" formalCharge="-1" dictRef="dict2R-HYDROXY-FATTY-ACIDS"> <atomArray> <atom id="2R-HYDROXY-FATTY-ACIDS-atom1" elementType="C" x2="-2950.0" y2="-1366.0"/> <atom id="2R-HYDROXY-FATTY-ACIDS-atom2" elementType="O" x2="3715.0" y2="11198.0"/> <atom id="2R-HYDROXY-FATTY-ACIDS-atom3" elementType="O" x2="-11254.0" y2="3497.0" formalCharge="-1"/> <atom id="2R-HYDROXY-FATTY-ACIDS-atom4" elementType="O" x2="-2950.0" y2="-11254.0"/> <atom id="2R-HYDROXY-FATTY-ACIDS-atom5" elementType="C" x2="11199.0" y2="-1366.0"/> <atom id="2R-HYDROXY-FATTY-ACIDS-atom6" elementType="C" x2="3715.0" y2="3497.0"/> <atom id="2R-HYDROXY-FATTY-ACIDS-atom7" elementType="C" x2="18343.0" y2="2759.0"/> <atom id="2R-HYDROXY-FATTY-ACIDS-atom8" elementType="R" x2="25488.0" y2="-1366.0"/> </atomArray> <bondArray> <bond id="2R-HYDROXY-FATTY-ACIDS-bond1" atomRefs="2R-HYDROXY-FATTY-ACIDS-atom6 2R-HYDROXY-FATTY-ACIDS-atom2" order="1"/> <bond id="2R-HYDROXY-FATTY-ACIDS-bond2" atomRefs="2R-HYDROXY-FATTY-ACIDS-atom6 2R-HYDROXY-FATTY-ACIDS-atom5" order="1"/> <bond id="2R-HYDROXY-FATTY-ACIDS-bond3" atomRefs="2R-HYDROXY-FATTY-ACIDS-atom4 2R-HYDROXY-FATTY-ACIDS-atom1" order="2"/> <bond id="2R-HYDROXY-FATTY-ACIDS-bond4" atomRefs="2R-HYDROXY-FATTY-ACIDS-atom3 2R-HYDROXY-FATTY-ACIDS-atom1" order="1"/> <bond id="2R-HYDROXY-FATTY-ACIDS-bond5" atomRefs="2R-HYDROXY-FATTY-ACIDS-atom1 2R-HYDROXY-FATTY-ACIDS-atom6" order="1"/> <bond id="2R-HYDROXY-FATTY-ACIDS-bond6" atomRefs="2R-HYDROXY-FATTY-ACIDS-atom5 2R-HYDROXY-FATTY-ACIDS-atom7" order="1"/> <bond id="2R-HYDROXY-FATTY-ACIDS-bond7" atomRefs="2R-HYDROXY-FATTY-ACIDS-atom7 2R-HYDROXY-FATTY-ACIDS-atom8" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])CC(C([O-])=O)O</string> </molecule> </cml>
<cml> <molecule id="Hyaluronan-NAc-glucosaminide" title="N-acetyl-alpha-D-glucosaminide-[hyaluronan]" formalCharge="0" dictRef="dictHyaluronan-NAc-glucosaminide"> <atomArray> <atom id="Hyaluronan-NAc-glucosaminide-atom1" elementType="O" x2="-2567.0" y2="1456.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom2" elementType="O" x2="-4002.0" y2="1456.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom3" elementType="O" x2="-3977.0" y2="4038.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom4" elementType="O" x2="-5419.0" y2="3106.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom5" elementType="O" x2="-6052.0" y2="1988.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom6" elementType="O" x2="-816.0" y2="3312.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom7" elementType="N" x2="-2240.0" y2="3297.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom8" elementType="Hyaluronan" x2="-1369.0" y2="554.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom9" elementType="C" x2="-3279.0" y2="1866.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom10" elementType="C" x2="-3279.0" y2="2693.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom11" elementType="C" x2="-4002.0" y2="3106.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom12" elementType="C" x2="-4714.0" y2="2693.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom13" elementType="C" x2="-4714.0" y2="1866.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom14" elementType="C" x2="-5419.0" y2="1456.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom15" elementType="C" x2="-1532.0" y2="3718.0"/> <atom id="Hyaluronan-NAc-glucosaminide-atom16" elementType="C" x2="-1546.0" y2="4538.0"/> </atomArray> <bondArray> <bond id="Hyaluronan-NAc-glucosaminide-bond1" atomRefs="Hyaluronan-NAc-glucosaminide-atom1 Hyaluronan-NAc-glucosaminide-atom8" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond2" atomRefs="Hyaluronan-NAc-glucosaminide-atom9 Hyaluronan-NAc-glucosaminide-atom1" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond3" atomRefs="Hyaluronan-NAc-glucosaminide-atom2 Hyaluronan-NAc-glucosaminide-atom9" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond4" atomRefs="Hyaluronan-NAc-glucosaminide-atom2 Hyaluronan-NAc-glucosaminide-atom13" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond5" atomRefs="Hyaluronan-NAc-glucosaminide-atom11 Hyaluronan-NAc-glucosaminide-atom3" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond6" atomRefs="Hyaluronan-NAc-glucosaminide-atom12 Hyaluronan-NAc-glucosaminide-atom4" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond7" atomRefs="Hyaluronan-NAc-glucosaminide-atom5 Hyaluronan-NAc-glucosaminide-atom14" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond8" atomRefs="Hyaluronan-NAc-glucosaminide-atom6 Hyaluronan-NAc-glucosaminide-atom15" order="2"/> <bond id="Hyaluronan-NAc-glucosaminide-bond9" atomRefs="Hyaluronan-NAc-glucosaminide-atom10 Hyaluronan-NAc-glucosaminide-atom7" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond10" atomRefs="Hyaluronan-NAc-glucosaminide-atom7 Hyaluronan-NAc-glucosaminide-atom15" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond11" atomRefs="Hyaluronan-NAc-glucosaminide-atom9 Hyaluronan-NAc-glucosaminide-atom10" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond12" atomRefs="Hyaluronan-NAc-glucosaminide-atom10 Hyaluronan-NAc-glucosaminide-atom11" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond13" atomRefs="Hyaluronan-NAc-glucosaminide-atom11 Hyaluronan-NAc-glucosaminide-atom12" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond14" atomRefs="Hyaluronan-NAc-glucosaminide-atom12 Hyaluronan-NAc-glucosaminide-atom13" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond15" atomRefs="Hyaluronan-NAc-glucosaminide-atom13 Hyaluronan-NAc-glucosaminide-atom14" order="1"/> <bond id="Hyaluronan-NAc-glucosaminide-bond16" atomRefs="Hyaluronan-NAc-glucosaminide-atom15 Hyaluronan-NAc-glucosaminide-atom16" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(NC1(C(C(C(CO)OC1O[hyaluronan])O)O))=O</string> </molecule> </cml>
<cml> <molecule id="CPD-8900" title="protein N6,N6-dimethyl-L-lysine" formalCharge="1" dictRef="dictCPD-8900"> <atomArray> <atom id="CPD-8900-atom1" elementType="Protein" x2="-18562.0" y2="4714.0"/> <atom id="CPD-8900-atom2" elementType="N" x2="-11418.0" y2="589.0"/> <atom id="CPD-8900-atom3" elementType="C" x2="-4273.0" y2="4714.0"/> <atom id="CPD-8900-atom4" elementType="C" x2="2872.0" y2="589.0"/> <atom id="CPD-8900-atom5" elementType="C" x2="10016.0" y2="4714.0"/> <atom id="CPD-8900-atom6" elementType="C" x2="17161.0" y2="589.0"/> <atom id="CPD-8900-atom7" elementType="C" x2="24306.0" y2="4714.0"/> <atom id="CPD-8900-atom8" elementType="C" x2="31450.0" y2="589.0"/> <atom id="CPD-8900-atom9" elementType="N" x2="38595.0" y2="4714.0" formalCharge="1"/> <atom id="CPD-8900-atom10" elementType="C" x2="45740.0" y2="589.0"/> <atom id="CPD-8900-atom11" elementType="O" x2="-4273.0" y2="12964.0"/> <atom id="CPD-8900-atom12" elementType="N" x2="2872.0" y2="-7661.0"/> <atom id="CPD-8900-atom13" elementType="C" x2="-2962.0" y2="-13494.0"/> <atom id="CPD-8900-atom14" elementType="Protein" x2="-2962.0" y2="-21744.0"/> <atom id="CPD-8900-atom15" elementType="O" x2="-10107.0" y2="-9369.0"/> <atom id="CPD-8900-atom16" elementType="C" x2="38595.0" y2="12964.0"/> </atomArray> <bondArray> <bond id="CPD-8900-bond1" atomRefs="CPD-8900-atom1 CPD-8900-atom2" order="1"/> <bond id="CPD-8900-bond2" atomRefs="CPD-8900-atom2 CPD-8900-atom3" order="1"/> <bond id="CPD-8900-bond3" atomRefs="CPD-8900-atom3 CPD-8900-atom4" order="1"/> <bond id="CPD-8900-bond4" atomRefs="CPD-8900-atom4 CPD-8900-atom5" order="1"/> <bond id="CPD-8900-bond5" atomRefs="CPD-8900-atom5 CPD-8900-atom6" order="1"/> <bond id="CPD-8900-bond6" atomRefs="CPD-8900-atom6 CPD-8900-atom7" order="1"/> <bond id="CPD-8900-bond7" atomRefs="CPD-8900-atom7 CPD-8900-atom8" order="1"/> <bond id="CPD-8900-bond8" atomRefs="CPD-8900-atom8 CPD-8900-atom9" order="1"/> <bond id="CPD-8900-bond9" atomRefs="CPD-8900-atom9 CPD-8900-atom10" order="1"/> <bond id="CPD-8900-bond10" atomRefs="CPD-8900-atom3 CPD-8900-atom11" order="2"/> <bond id="CPD-8900-bond11" atomRefs="CPD-8900-atom4 CPD-8900-atom12" order="1"/> <bond id="CPD-8900-bond12" atomRefs="CPD-8900-atom12 CPD-8900-atom13" order="1"/> <bond id="CPD-8900-bond13" atomRefs="CPD-8900-atom13 CPD-8900-atom14" order="1"/> <bond id="CPD-8900-bond14" atomRefs="CPD-8900-atom13 CPD-8900-atom15" order="2"/> <bond id="CPD-8900-bond15" atomRefs="CPD-8900-atom9 CPD-8900-atom16" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([N+](C)C)CCCC(NC(=O)[Protein])C(=O)N[Protein]</string> </molecule> </cml>
<cml> <molecule id="Heparan-Glc-N-3-6-trisulfate" title="[heparan sulfate]-alpha-D-N-sulfoglucosamine-3,6-O-bissulfate" formalCharge="-3" dictRef="dictHeparan-Glc-N-3-6-trisulfate"> <atomArray> <atom id="Heparan-Glc-N-3-6-trisulfate-atom1" elementType="O" x2="-259290.0" y2="-106070.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom2" elementType="C" x2="-330730.0" y2="-64820.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom3" elementType="C" x2="-330730.0" y2="17680.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom4" elementType="C" x2="-259290.0" y2="58930.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom5" elementType="C" x2="-187840.0" y2="17680.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom6" elementType="C" x2="-187840.0" y2="-64820.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom7" elementType="O" x2="-116390.0" y2="-106070.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom8" elementType="N" x2="-129500.0" y2="76020.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom9" elementType="O" x2="-259290.0" y2="141430.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom10" elementType="O" x2="-402180.0" y2="58930.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom11" elementType="C" x2="-389070.0" y2="-123160.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom12" elementType="O" x2="-460520.0" y2="-81910.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom13" elementType="R1" x2="-116390.0" y2="-188570.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom14" elementType="R2" x2="-402180.0" y2="141430.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom15" elementType="S" x2="-47000.0" y2="76020.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom16" elementType="O" x2="35500.0" y2="76020.0" formalCharge="-1"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom17" elementType="O" x2="-47000.0" y2="-6480.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom18" elementType="O" x2="-47000.0" y2="158520.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom19" elementType="S" x2="-543020.0" y2="-81910.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom20" elementType="O" x2="-625520.0" y2="-81910.0" formalCharge="-1"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom21" elementType="O" x2="-543020.0" y2="-164410.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom22" elementType="O" x2="-543020.0" y2="590.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom23" elementType="S" x2="-259290.0" y2="223930.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom24" elementType="O" x2="-259290.0" y2="306430.0" formalCharge="-1"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom25" elementType="O" x2="-176790.0" y2="223930.0"/> <atom id="Heparan-Glc-N-3-6-trisulfate-atom26" elementType="O" x2="-341790.0" y2="223930.0"/> </atomArray> <bondArray> <bond id="Heparan-Glc-N-3-6-trisulfate-bond1" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom1 Heparan-Glc-N-3-6-trisulfate-atom2" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond2" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom2 Heparan-Glc-N-3-6-trisulfate-atom3" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond3" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom3 Heparan-Glc-N-3-6-trisulfate-atom4" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond4" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom4 Heparan-Glc-N-3-6-trisulfate-atom5" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond5" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom5 Heparan-Glc-N-3-6-trisulfate-atom6" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond6" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom1 Heparan-Glc-N-3-6-trisulfate-atom6" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond7" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom6 Heparan-Glc-N-3-6-trisulfate-atom7" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond8" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom5 Heparan-Glc-N-3-6-trisulfate-atom8" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond9" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom4 Heparan-Glc-N-3-6-trisulfate-atom9" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond10" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom3 Heparan-Glc-N-3-6-trisulfate-atom10" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond11" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom2 Heparan-Glc-N-3-6-trisulfate-atom11" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond12" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom11 Heparan-Glc-N-3-6-trisulfate-atom12" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond13" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom7 Heparan-Glc-N-3-6-trisulfate-atom13" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond14" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom10 Heparan-Glc-N-3-6-trisulfate-atom14" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond15" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom8 Heparan-Glc-N-3-6-trisulfate-atom15" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond16" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom15 Heparan-Glc-N-3-6-trisulfate-atom16" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond17" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom15 Heparan-Glc-N-3-6-trisulfate-atom17" order="2"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond18" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom15 Heparan-Glc-N-3-6-trisulfate-atom18" order="2"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond19" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom12 Heparan-Glc-N-3-6-trisulfate-atom19" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond20" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom19 Heparan-Glc-N-3-6-trisulfate-atom20" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond21" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom19 Heparan-Glc-N-3-6-trisulfate-atom21" order="2"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond22" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom19 Heparan-Glc-N-3-6-trisulfate-atom22" order="2"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond23" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom9 Heparan-Glc-N-3-6-trisulfate-atom23" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond24" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom23 Heparan-Glc-N-3-6-trisulfate-atom24" order="1"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond25" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom23 Heparan-Glc-N-3-6-trisulfate-atom25" order="2"/> <bond id="Heparan-Glc-N-3-6-trisulfate-bond26" atomRefs="Heparan-Glc-N-3-6-trisulfate-atom23 Heparan-Glc-N-3-6-trisulfate-atom26" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OS(=O)(=O)[O-])C1(C(O[R2])C(OS(=O)(=O)[O-])C(NS(=O)(=O)[O-])C(O[R1])O1)</string> </molecule> </cml>
<atom id="PRO-atom1" elementType="N" x2="-23866.0" y2="1125.0" formalCharge="1"/> <atom id="PRO-atom2" elementType="C" x2="-30541.0" y2="-3724.0"/> <atom id="PRO-atom3" elementType="C" x2="-27992.0" y2="-11570.0"/> <atom id="PRO-atom4" elementType="C" x2="-19741.0" y2="-11570.0"/> <atom id="PRO-atom5" elementType="C" x2="-17192.0" y2="-3724.0"/> <atom id="PRO-atom6" elementType="C" x2="-9223.0" y2="-1589.0"/> <atom id="PRO-atom7" elementType="O" x2="-3390.0" y2="-7423.0" formalCharge="-1"/> <atom id="PRO-atom8" elementType="O" x2="-7088.0" y2="6380.0"/> <bond id="PRO-bond1" atomRefs="PRO-atom1 PRO-atom2" order="1"/> <bond id="PRO-bond2" atomRefs="PRO-atom2 PRO-atom3" order="1"/> <bond id="PRO-bond3" atomRefs="PRO-atom3 PRO-atom4" order="1"/> <bond id="PRO-bond4" atomRefs="PRO-atom4 PRO-atom5" order="1"/> <bond id="PRO-bond5" atomRefs="PRO-atom1 PRO-atom5" order="1"/> <bond id="PRO-bond6" atomRefs="PRO-atom5 PRO-atom6" order="1"/> <bond id="PRO-bond7" atomRefs="PRO-atom6 PRO-atom7" order="1"/> <bond id="PRO-bond8" atomRefs="PRO-atom6 PRO-atom8" order="2"/> <formula concise="H 9 O 2 C 5 N 1"/> 115.132 C(=O)([O-])C1([N+]CCC1)
<cml> <molecule id="Heparan-sulfate-D-GlcNS" title="[heparan sulfate]-alpha-D-N-sulfoglucosamine" formalCharge="-1" dictRef="dictHeparan-sulfate-D-GlcNS"> <atomArray> <atom id="Heparan-sulfate-D-GlcNS-atom1" elementType="O" x2="-5801.0" y2="-7064.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom2" elementType="C" x2="-12945.0" y2="-2939.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom3" elementType="C" x2="-12945.0" y2="5312.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom4" elementType="C" x2="-5801.0" y2="9437.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom5" elementType="C" x2="1344.0" y2="5312.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom6" elementType="C" x2="1344.0" y2="-2939.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom7" elementType="O" x2="-20085.0" y2="9437.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom8" elementType="C" x2="-20085.0" y2="-7064.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom9" elementType="O" x2="8489.0" y2="-7064.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom10" elementType="O" x2="-5801.0" y2="17683.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom11" elementType="N" x2="8489.0" y2="9437.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom12" elementType="O" x2="-27230.0" y2="-2939.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom13" elementType="S" x2="16736.0" y2="9437.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom14" elementType="O" x2="24986.0" y2="9437.0" formalCharge="-1"/> <atom id="Heparan-sulfate-D-GlcNS-atom15" elementType="O" x2="16736.0" y2="1187.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom16" elementType="O" x2="16736.0" y2="17684.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom17" elementType="R1" x2="8489.0" y2="-15314.0"/> <atom id="Heparan-sulfate-D-GlcNS-atom18" elementType="R2" x2="-20085.0" y2="17687.0"/> </atomArray> <bondArray> <bond id="Heparan-sulfate-D-GlcNS-bond1" atomRefs="Heparan-sulfate-D-GlcNS-atom1 Heparan-sulfate-D-GlcNS-atom2" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond2" atomRefs="Heparan-sulfate-D-GlcNS-atom2 Heparan-sulfate-D-GlcNS-atom3" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond3" atomRefs="Heparan-sulfate-D-GlcNS-atom3 Heparan-sulfate-D-GlcNS-atom4" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond4" atomRefs="Heparan-sulfate-D-GlcNS-atom4 Heparan-sulfate-D-GlcNS-atom5" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond5" atomRefs="Heparan-sulfate-D-GlcNS-atom5 Heparan-sulfate-D-GlcNS-atom6" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond6" atomRefs="Heparan-sulfate-D-GlcNS-atom1 Heparan-sulfate-D-GlcNS-atom6" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond7" atomRefs="Heparan-sulfate-D-GlcNS-atom3 Heparan-sulfate-D-GlcNS-atom7" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond8" atomRefs="Heparan-sulfate-D-GlcNS-atom2 Heparan-sulfate-D-GlcNS-atom8" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond9" atomRefs="Heparan-sulfate-D-GlcNS-atom6 Heparan-sulfate-D-GlcNS-atom9" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond10" atomRefs="Heparan-sulfate-D-GlcNS-atom4 Heparan-sulfate-D-GlcNS-atom10" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond11" atomRefs="Heparan-sulfate-D-GlcNS-atom5 Heparan-sulfate-D-GlcNS-atom11" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond12" atomRefs="Heparan-sulfate-D-GlcNS-atom8 Heparan-sulfate-D-GlcNS-atom12" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond13" atomRefs="Heparan-sulfate-D-GlcNS-atom11 Heparan-sulfate-D-GlcNS-atom13" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond14" atomRefs="Heparan-sulfate-D-GlcNS-atom13 Heparan-sulfate-D-GlcNS-atom14" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond15" atomRefs="Heparan-sulfate-D-GlcNS-atom13 Heparan-sulfate-D-GlcNS-atom15" order="2"/> <bond id="Heparan-sulfate-D-GlcNS-bond16" atomRefs="Heparan-sulfate-D-GlcNS-atom13 Heparan-sulfate-D-GlcNS-atom16" order="2"/> <bond id="Heparan-sulfate-D-GlcNS-bond17" atomRefs="Heparan-sulfate-D-GlcNS-atom9 Heparan-sulfate-D-GlcNS-atom17" order="1"/> <bond id="Heparan-sulfate-D-GlcNS-bond18" atomRefs="Heparan-sulfate-D-GlcNS-atom7 Heparan-sulfate-D-GlcNS-atom18" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O[R2])C(O)C(NS(=O)(=O)[O-])C(O[R1])O1)</string> </molecule> </cml>
<atom id="3-PYRIDYLACETIC-ACID-atom1" elementType="O" x2="2858.0" y2="-412.0"/> <atom id="3-PYRIDYLACETIC-ACID-atom2" elementType="O" x2="3572.0" y2="-1650.0" formalCharge="-1"/> <atom id="3-PYRIDYLACETIC-ACID-atom3" elementType="C" x2="0.0" y2="-1238.0"/> <atom id="3-PYRIDYLACETIC-ACID-atom4" elementType="C" x2="0.0" y2="-412.0"/> <atom id="3-PYRIDYLACETIC-ACID-atom5" elementType="C" x2="714.0" y2="-1650.0"/> <atom id="3-PYRIDYLACETIC-ACID-atom6" elementType="C" x2="1429.0" y2="-412.0"/> <atom id="3-PYRIDYLACETIC-ACID-atom7" elementType="C" x2="2143.0" y2="-1650.0"/> <atom id="3-PYRIDYLACETIC-ACID-atom8" elementType="N" x2="714.0" y2="0.0"/> <atom id="3-PYRIDYLACETIC-ACID-atom9" elementType="C" x2="2858.0" y2="-1238.0"/> <atom id="3-PYRIDYLACETIC-ACID-atom10" elementType="C" x2="1429.0" y2="-1238.0"/> <bond id="3-PYRIDYLACETIC-ACID-bond1" atomRefs="3-PYRIDYLACETIC-ACID-atom7 3-PYRIDYLACETIC-ACID-atom10" order="1"/> <bond id="3-PYRIDYLACETIC-ACID-bond2" atomRefs="3-PYRIDYLACETIC-ACID-atom7 3-PYRIDYLACETIC-ACID-atom9" order="1"/> <bond id="3-PYRIDYLACETIC-ACID-bond3" atomRefs="3-PYRIDYLACETIC-ACID-atom10 3-PYRIDYLACETIC-ACID-atom6" order="2"/> <bond id="3-PYRIDYLACETIC-ACID-bond4" atomRefs="3-PYRIDYLACETIC-ACID-atom6 3-PYRIDYLACETIC-ACID-atom8" order="1"/> <bond id="3-PYRIDYLACETIC-ACID-bond5" atomRefs="3-PYRIDYLACETIC-ACID-atom5 3-PYRIDYLACETIC-ACID-atom10" order="1"/> <bond id="3-PYRIDYLACETIC-ACID-bond6" atomRefs="3-PYRIDYLACETIC-ACID-atom8 3-PYRIDYLACETIC-ACID-atom4" order="2"/> <bond id="3-PYRIDYLACETIC-ACID-bond7" atomRefs="3-PYRIDYLACETIC-ACID-atom3 3-PYRIDYLACETIC-ACID-atom5" order="2"/> <bond id="3-PYRIDYLACETIC-ACID-bond8" atomRefs="3-PYRIDYLACETIC-ACID-atom4 3-PYRIDYLACETIC-ACID-atom3" order="1"/> <bond id="3-PYRIDYLACETIC-ACID-bond9" atomRefs="3-PYRIDYLACETIC-ACID-atom2 3-PYRIDYLACETIC-ACID-atom9" order="1"/> <bond id="3-PYRIDYLACETIC-ACID-bond10" atomRefs="3-PYRIDYLACETIC-ACID-atom1 3-PYRIDYLACETIC-ACID-atom9" order="2"/> <formula concise="H 6 N 1 C 7 O 2"/> 136.13 C1(N=CC=CC=1CC(=O)[O-])
<atom id="MALONYL-COA-atom1" elementType="C" x2="41419.0" y2="-15243.0"/> <atom id="MALONYL-COA-atom2" elementType="O" x2="38339.0" y2="-26021.0"/> <atom id="MALONYL-COA-atom3" elementType="C" x2="38339.0" y2="-21094.0"/> <atom id="MALONYL-COA-atom4" elementType="C" x2="-16475.0" y2="-31257.0"/> <atom id="MALONYL-COA-atom5" elementType="N" x2="28485.0" y2="-2156.0"/> <atom id="MALONYL-COA-atom6" elementType="C" x2="-40495.0" y2="-36030.0"/> <atom id="MALONYL-COA-atom7" elementType="O" x2="33874.0" y2="-46500.0" formalCharge="-1"/> <atom id="MALONYL-COA-atom8" elementType="C" x2="-40187.0" y2="-7545.0"/> <atom id="MALONYL-COA-atom9" elementType="O" x2="-31565.0" y2="-23250.0"/> <atom id="MALONYL-COA-atom10" elementType="C" x2="46346.0" y2="5543.0"/> <atom id="MALONYL-COA-atom11" elementType="O" x2="25560.0" y2="-38185.0"/> <atom id="MALONYL-COA-atom12" elementType="N" x2="21248.0" y2="9084.0"/> <atom id="MALONYL-COA-atom13" elementType="S" x2="-2925.0" y2="-30795.0"/> <atom id="MALONYL-COA-atom14" elementType="O" x2="33566.0" y2="-10932.0"/> <atom id="MALONYL-COA-atom15" elementType="O" x2="-40187.0" y2="770.0"/> <atom id="MALONYL-COA-atom16" elementType="N" x2="27715.0" y2="21402.0"/> <atom id="MALONYL-COA-atom17" elementType="C" x2="-31565.0" y2="-31565.0"/> <atom id="MALONYL-COA-atom18" elementType="C" x2="21248.0" y2="1694.0"/> <atom id="MALONYL-COA-atom19" elementType="O" x2="16783.0" y2="-43883.0"/> <atom id="MALONYL-COA-atom20" elementType="O" x2="-5081.0" y2="2002.0"/> <atom id="MALONYL-COA-atom21" elementType="O" x2="-14628.0" y2="-6313.0"/> <atom id="MALONYL-COA-atom22" elementType="C" x2="4311.0" y2="-36030.0"/> <atom id="MALONYL-COA-atom23" elementType="C" x2="27715.0" y2="13088.0"/> <atom id="MALONYL-COA-atom24" elementType="O" x2="10162.0" y2="-14628.0" formalCharge="-1"/> <atom id="MALONYL-COA-atom25" elementType="C" x2="-28023.0" y2="-7545.0"/> <atom id="MALONYL-COA-atom26" elementType="N" x2="41419.0" y2="-1848.0"/> <atom id="MALONYL-COA-atom27" elementType="C" x2="-28023.0" y2="-15859.0"/> <atom id="MALONYL-COA-atom28" elementType="P" x2="33874.0" y2="-38185.0"/> <atom id="MALONYL-COA-atom29" elementType="O" x2="18169.0" y2="-6313.0"/> <atom id="MALONYL-COA-atom30" elementType="O" x2="33874.0" y2="-29101.0"/> <atom id="MALONYL-COA-atom31" elementType="O" x2="10162.0" y2="2002.0"/> <atom id="MALONYL-COA-atom32" elementType="O" x2="2002.0" y2="-6313.0"/> <atom id="MALONYL-COA-atom33" elementType="N" x2="-46500.0" y2="-11086.0"/> <atom id="MALONYL-COA-atom34" elementType="N" x2="-24482.0" y2="-35722.0"/> <atom id="MALONYL-COA-atom35" elementType="O" x2="-35568.0" y2="-19555.0"/> <atom id="MALONYL-COA-atom36" elementType="C" x2="34336.0" y2="9393.0"/> <atom id="MALONYL-COA-atom37" elementType="C" x2="-9239.0" y2="-35722.0"/> <atom id="MALONYL-COA-atom38" elementType="O" x2="4311.0" y2="-44344.0"/> <atom id="MALONYL-COA-atom39" elementType="C" x2="-46500.0" y2="-32026.0"/> <atom id="MALONYL-COA-atom40" elementType="C" x2="16783.0" y2="-35568.0"/> <atom id="MALONYL-COA-atom41" elementType="C" x2="-22018.0" y2="-11086.0"/> <atom id="MALONYL-COA-atom42" elementType="N" x2="40957.0" y2="12318.0"/> <atom id="MALONYL-COA-atom43" elementType="P" x2="10162.0" y2="-6313.0"/> <atom id="MALONYL-COA-atom44" elementType="C" x2="34336.0" y2="2002.0"/> <atom id="MALONYL-COA-atom45" elementType="C" x2="-28023.0" y2="770.0"/> <atom id="MALONYL-COA-atom46" elementType="P" x2="-5081.0" y2="-6313.0"/> <atom id="MALONYL-COA-atom47" elementType="C" x2="25868.0" y2="-6313.0"/> <atom id="MALONYL-COA-atom48" elementType="O" x2="23558.0" y2="-30795.0" formalCharge="-1"/> <atom id="MALONYL-COA-atom49" elementType="C" x2="10624.0" y2="-31257.0"/> <atom id="MALONYL-COA-atom50" elementType="C" x2="-35568.0" y2="-11240.0"/> <atom id="MALONYL-COA-atom51" elementType="C" x2="25868.0" y2="-15243.0"/> <atom id="MALONYL-COA-atom52" elementType="O" x2="42189.0" y2="-38185.0" formalCharge="-1"/> <atom id="MALONYL-COA-atom53" elementType="C" x2="28947.0" y2="-21094.0"/> <atom id="MALONYL-COA-atom54" elementType="O" x2="-5081.0" y2="-14628.0" formalCharge="-1"/> <bond id="MALONYL-COA-bond1" atomRefs="MALONYL-COA-atom54 MALONYL-COA-atom46" order="1"/> <bond id="MALONYL-COA-bond2" atomRefs="MALONYL-COA-atom53 MALONYL-COA-atom30" order="1"/> <bond id="MALONYL-COA-bond3" atomRefs="MALONYL-COA-atom53 MALONYL-COA-atom3" order="1"/> <bond id="MALONYL-COA-bond4" atomRefs="MALONYL-COA-atom52 MALONYL-COA-atom28" order="1"/> <bond id="MALONYL-COA-bond5" atomRefs="MALONYL-COA-atom51 MALONYL-COA-atom14" order="1"/> <bond id="MALONYL-COA-bond6" atomRefs="MALONYL-COA-atom51 MALONYL-COA-atom53" order="1"/> <bond id="MALONYL-COA-bond7" atomRefs="MALONYL-COA-atom50 MALONYL-COA-atom25" order="1"/> <bond id="MALONYL-COA-bond8" atomRefs="MALONYL-COA-atom49 MALONYL-COA-atom22" order="1"/> <bond id="MALONYL-COA-bond9" atomRefs="MALONYL-COA-atom48 MALONYL-COA-atom40" order="1"/> <bond id="MALONYL-COA-bond10" atomRefs="MALONYL-COA-atom47 MALONYL-COA-atom51" order="1"/> <bond id="MALONYL-COA-bond11" atomRefs="MALONYL-COA-atom46 MALONYL-COA-atom32" order="1"/> <bond id="MALONYL-COA-bond12" atomRefs="MALONYL-COA-atom45 MALONYL-COA-atom25" order="1"/> <bond id="MALONYL-COA-bond13" atomRefs="MALONYL-COA-atom26 MALONYL-COA-atom44" order="1"/> <bond id="MALONYL-COA-bond14" atomRefs="MALONYL-COA-atom43 MALONYL-COA-atom29" order="1"/> <bond id="MALONYL-COA-bond15" atomRefs="MALONYL-COA-atom42 MALONYL-COA-atom10" order="2"/> <bond id="MALONYL-COA-bond16" atomRefs="MALONYL-COA-atom36 MALONYL-COA-atom42" order="1"/> <bond id="MALONYL-COA-bond17" atomRefs="MALONYL-COA-atom41 MALONYL-COA-atom21" order="1"/> <bond id="MALONYL-COA-bond18" atomRefs="MALONYL-COA-atom40 MALONYL-COA-atom49" order="1"/> <bond id="MALONYL-COA-bond19" atomRefs="MALONYL-COA-atom39 MALONYL-COA-atom33" order="1"/> <bond id="MALONYL-COA-bond20" atomRefs="MALONYL-COA-atom38 MALONYL-COA-atom22" order="2"/> <bond id="MALONYL-COA-bond21" atomRefs="MALONYL-COA-atom37 MALONYL-COA-atom4" order="1"/> <bond id="MALONYL-COA-bond22" atomRefs="MALONYL-COA-atom44 MALONYL-COA-atom36" order="2"/> <bond id="MALONYL-COA-bond23" atomRefs="MALONYL-COA-atom35 MALONYL-COA-atom50" order="1"/> <bond id="MALONYL-COA-bond24" atomRefs="MALONYL-COA-atom34 MALONYL-COA-atom17" order="1"/> <bond id="MALONYL-COA-bond25" atomRefs="MALONYL-COA-atom33 MALONYL-COA-atom8" order="1"/> <bond id="MALONYL-COA-bond26" atomRefs="MALONYL-COA-atom32 MALONYL-COA-atom43" order="1"/> <bond id="MALONYL-COA-bond27" atomRefs="MALONYL-COA-atom31 MALONYL-COA-atom43" order="2"/> <bond id="MALONYL-COA-bond28" atomRefs="MALONYL-COA-atom29 MALONYL-COA-atom47" order="1"/> <bond id="MALONYL-COA-bond29" atomRefs="MALONYL-COA-atom28 MALONYL-COA-atom30" order="1"/> <bond id="MALONYL-COA-bond30" atomRefs="MALONYL-COA-atom27 MALONYL-COA-atom25" order="1"/> <bond id="MALONYL-COA-bond31" atomRefs="MALONYL-COA-atom25 MALONYL-COA-atom41" order="1"/> <bond id="MALONYL-COA-bond32" atomRefs="MALONYL-COA-atom24 MALONYL-COA-atom43" order="1"/> <bond id="MALONYL-COA-bond33" atomRefs="MALONYL-COA-atom36 MALONYL-COA-atom23" order="1"/> <bond id="MALONYL-COA-bond34" atomRefs="MALONYL-COA-atom23 MALONYL-COA-atom12" order="2"/> <bond id="MALONYL-COA-bond35" atomRefs="MALONYL-COA-atom22 MALONYL-COA-atom13" order="1"/> <bond id="MALONYL-COA-bond36" atomRefs="MALONYL-COA-atom21 MALONYL-COA-atom46" order="1"/> <bond id="MALONYL-COA-bond37" atomRefs="MALONYL-COA-atom20 MALONYL-COA-atom46" order="2"/> <bond id="MALONYL-COA-bond38" atomRefs="MALONYL-COA-atom19 MALONYL-COA-atom40" order="2"/> <bond id="MALONYL-COA-bond39" atomRefs="MALONYL-COA-atom18 MALONYL-COA-atom5" order="2"/> <bond id="MALONYL-COA-bond40" atomRefs="MALONYL-COA-atom17 MALONYL-COA-atom6" order="1"/> <bond id="MALONYL-COA-bond41" atomRefs="MALONYL-COA-atom16 MALONYL-COA-atom23" order="1"/> <bond id="MALONYL-COA-bond42" atomRefs="MALONYL-COA-atom15 MALONYL-COA-atom8" order="2"/> <bond id="MALONYL-COA-bond43" atomRefs="MALONYL-COA-atom14 MALONYL-COA-atom1" order="1"/> <bond id="MALONYL-COA-bond44" atomRefs="MALONYL-COA-atom13 MALONYL-COA-atom37" order="1"/> <bond id="MALONYL-COA-bond45" atomRefs="MALONYL-COA-atom12 MALONYL-COA-atom18" order="1"/> <bond id="MALONYL-COA-bond46" atomRefs="MALONYL-COA-atom11 MALONYL-COA-atom28" order="2"/> <bond id="MALONYL-COA-bond47" atomRefs="MALONYL-COA-atom10 MALONYL-COA-atom26" order="1"/> <bond id="MALONYL-COA-bond48" atomRefs="MALONYL-COA-atom9 MALONYL-COA-atom17" order="2"/> <bond id="MALONYL-COA-bond49" atomRefs="MALONYL-COA-atom8 MALONYL-COA-atom50" order="1"/> <bond id="MALONYL-COA-bond50" atomRefs="MALONYL-COA-atom7 MALONYL-COA-atom28" order="1"/> <bond id="MALONYL-COA-bond51" atomRefs="MALONYL-COA-atom6 MALONYL-COA-atom39" order="1"/> <bond id="MALONYL-COA-bond52" atomRefs="MALONYL-COA-atom5 MALONYL-COA-atom44" order="1"/> <bond id="MALONYL-COA-bond53" atomRefs="MALONYL-COA-atom4 MALONYL-COA-atom34" order="1"/> <bond id="MALONYL-COA-bond54" atomRefs="MALONYL-COA-atom2 MALONYL-COA-atom3" order="1"/> <bond id="MALONYL-COA-bond55" atomRefs="MALONYL-COA-atom1 MALONYL-COA-atom26" order="1"/> <bond id="MALONYL-COA-bond56" atomRefs="MALONYL-COA-atom1 MALONYL-COA-atom3" order="1"/> <formula concise="H 33 P 3 S 1 N 7 O 19 C 24"/> 848.541 C(NC(=O)CCNC(C(O)C(COP(=O)(OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(N)=NC=NC=12)))O3)O)OP([O-])(=O)[O-]))[O-])(C)C)=O)CSC(=O)CC(=O)[O-]
<atom id="MO+2-atom1" elementType="MO" x2="999.0" y2="-555.0" formalCharge="2"/> <formula concise="MO 1"/> 95.94 [Mo++]
<cml> <molecule id="Sterols" title="a sterol" formalCharge="0" dictRef="dictSterols"> <atomArray> <atom id="Sterols-atom1" elementType="C" x2="7288.0" y2="-5600.0"/> <atom id="Sterols-atom2" elementType="C" x2="3640.0" y2="-3500.0"/> <atom id="Sterols-atom3" elementType="O" x2="0.0" y2="0.0"/> <atom id="Sterols-atom4" elementType="R" x2="9039.0" y2="-5964.0"/> <atom id="Sterols-atom5" elementType="C" x2="9429.0" y2="-3500.0"/> <atom id="Sterols-atom6" elementType="C" x2="4850.0" y2="0.0"/> <atom id="Sterols-atom7" elementType="C" x2="1212.0" y2="-2100.0"/> <atom id="Sterols-atom8" elementType="C" x2="6062.0" y2="-700.0"/> <atom id="Sterols-atom9" elementType="C" x2="8606.0" y2="-2367.0"/> <atom id="Sterols-atom10" elementType="C" x2="4850.0" y2="-4200.0"/> <atom id="Sterols-atom11" elementType="C" x2="2425.0" y2="-2800.0"/> <atom id="Sterols-atom12" elementType="C" x2="6062.0" y2="-4900.0"/> <atom id="Sterols-atom13" elementType="C" x2="2425.0" y2="0.0"/> <atom id="Sterols-atom14" elementType="C" x2="1212.0" y2="-700.0"/> <atom id="Sterols-atom15" elementType="C" x2="8606.0" y2="-4633.0"/> <atom id="Sterols-atom16" elementType="C" x2="3637.0" y2="-700.0"/> <atom id="Sterols-atom17" elementType="C" x2="6062.0" y2="-2100.0"/> <atom id="Sterols-atom18" elementType="C" x2="7275.0" y2="-2800.0"/> <atom id="Sterols-atom19" elementType="C" x2="4850.0" y2="-2800.0"/> <atom id="Sterols-atom20" elementType="C" x2="7275.0" y2="-4200.0"/> <atom id="Sterols-atom21" elementType="C" x2="3637.0" y2="-2100.0"/> </atomArray> <bondArray> <bond id="Sterols-bond1" atomRefs="Sterols-atom19 Sterols-atom21" order="1"/> <bond id="Sterols-bond2" atomRefs="Sterols-atom18 Sterols-atom20" order="1"/> <bond id="Sterols-bond3" atomRefs="Sterols-atom17 Sterols-atom19" order="1"/> <bond id="Sterols-bond4" atomRefs="Sterols-atom17 Sterols-atom18" order="1"/> <bond id="Sterols-bond5" atomRefs="Sterols-atom16 Sterols-atom21" order="1"/> <bond id="Sterols-bond6" atomRefs="Sterols-atom15 Sterols-atom20" order="1"/> <bond id="Sterols-bond7" atomRefs="Sterols-atom13 Sterols-atom16" order="1"/> <bond id="Sterols-bond8" atomRefs="Sterols-atom13 Sterols-atom14" order="1"/> <bond id="Sterols-bond9" atomRefs="Sterols-atom12 Sterols-atom20" order="1"/> <bond id="Sterols-bond10" atomRefs="Sterols-atom11 Sterols-atom21" order="1"/> <bond id="Sterols-bond11" atomRefs="Sterols-atom10 Sterols-atom19" order="1"/> <bond id="Sterols-bond12" atomRefs="Sterols-atom10 Sterols-atom12" order="1"/> <bond id="Sterols-bond13" atomRefs="Sterols-atom9 Sterols-atom18" order="1"/> <bond id="Sterols-bond14" atomRefs="Sterols-atom8 Sterols-atom17" order="1"/> <bond id="Sterols-bond15" atomRefs="Sterols-atom7 Sterols-atom14" order="1"/> <bond id="Sterols-bond16" atomRefs="Sterols-atom7 Sterols-atom11" order="1"/> <bond id="Sterols-bond17" atomRefs="Sterols-atom6 Sterols-atom16" order="1"/> <bond id="Sterols-bond18" atomRefs="Sterols-atom6 Sterols-atom8" order="1"/> <bond id="Sterols-bond19" atomRefs="Sterols-atom5 Sterols-atom15" order="1"/> <bond id="Sterols-bond20" atomRefs="Sterols-atom5 Sterols-atom9" order="1"/> <bond id="Sterols-bond21" atomRefs="Sterols-atom4 Sterols-atom15" order="1"/> <bond id="Sterols-bond22" atomRefs="Sterols-atom3 Sterols-atom14" order="1"/> <bond id="Sterols-bond23" atomRefs="Sterols-atom2 Sterols-atom21" order="1"/> <bond id="Sterols-bond24" atomRefs="Sterols-atom1 Sterols-atom20" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC34(CCC2(C(CCC1(CC(O)CCC(C)12))C(CCC([R])3)4))</string> </molecule> </cml>
<cml> <molecule id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE" title="a protein c-terminal S-farnesyl-L-cysteine" formalCharge="-1" dictRef="dictPROTEIN-C-TERMINAL-S-ETC-CYSTEINE"> <atomArray> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom1" elementType="C" x2="-1050.0" y2="-26230.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom2" elementType="C" x2="-72140.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom3" elementType="C" x2="72140.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom4" elementType="N" x2="-1050.0" y2="56970.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom5" elementType="O" x2="-72140.0" y2="-148750.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom6" elementType="Protein" x2="-90910.0" y2="115910.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom7" elementType="O" x2="-143580.0" y2="-24990.0" formalCharge="-1"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom8" elementType="S" x2="143590.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom9" elementType="C" x2="215030.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom10" elementType="C" x2="286470.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom11" elementType="C" x2="357920.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom12" elementType="C" x2="429370.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom13" elementType="C" x2="500810.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom14" elementType="C" x2="572250.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom15" elementType="C" x2="643700.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom16" elementType="C" x2="715150.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom17" elementType="C" x2="786590.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom18" elementType="C" x2="858040.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom19" elementType="C" x2="929480.0" y2="-66250.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom20" elementType="C" x2="1000920.0" y2="-25000.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom21" elementType="C" x2="929480.0" y2="-148750.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom22" elementType="C" x2="643700.0" y2="-148750.0"/> <atom id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom23" elementType="C" x2="357920.0" y2="-148750.0"/> </atomArray> <bondArray> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond1" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom1 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom4" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond2" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom2 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom1" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond3" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom3 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom1" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond4" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom2 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom5" order="2"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond5" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom4 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom6" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond6" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom2 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom7" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond7" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom3 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom8" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond8" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom8 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom9" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond9" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom9 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom10" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond10" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom10 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom11" order="2"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond11" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom11 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom12" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond12" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom12 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom13" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond13" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom13 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom14" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond14" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom14 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom15" order="2"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond15" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom15 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom16" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond16" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom16 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom17" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond17" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom17 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom18" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond18" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom18 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom19" order="2"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond19" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom19 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom20" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond20" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom19 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom21" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond21" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom15 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom22" order="1"/> <bond id="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-bond22" atomRefs="PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom11 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE-atom23" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([O-])(=O)C(CSCC=C(C)CCC=C(C)CCC=C(C)C)N[Protein]</string> </molecule> </cml>
<atom id="INOSITOL-1-4-BISPHOSPHATE-atom1" elementType="O" x2="4365.0" y2="-6600.0" formalCharge="-1"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom2" elementType="O" x2="3540.0" y2="-825.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom3" elementType="O" x2="5190.0" y2="-5775.0" formalCharge="-1"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom4" elementType="O" x2="3540.0" y2="-5775.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom5" elementType="O" x2="4365.0" y2="0.0" formalCharge="-1"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom6" elementType="O" x2="5190.0" y2="-825.0" formalCharge="-1"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom7" elementType="O" x2="5794.0" y2="-4125.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom8" elementType="O" x2="5794.0" y2="-2475.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom9" elementType="O" x2="4365.0" y2="-4950.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom10" elementType="O" x2="4365.0" y2="-1650.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom11" elementType="O" x2="2936.0" y2="-4125.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom12" elementType="O" x2="2936.0" y2="-2475.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom13" elementType="C" x2="5080.0" y2="-3712.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom14" elementType="C" x2="5080.0" y2="-2888.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom15" elementType="C" x2="4365.0" y2="-4125.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom16" elementType="C" x2="4365.0" y2="-2475.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom17" elementType="C" x2="3651.0" y2="-3712.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom18" elementType="C" x2="3651.0" y2="-2888.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom19" elementType="P" x2="4365.0" y2="-5775.0"/> <atom id="INOSITOL-1-4-BISPHOSPHATE-atom20" elementType="P" x2="4365.0" y2="-825.0"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond1" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom17 INOSITOL-1-4-BISPHOSPHATE-atom18" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond2" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom16 INOSITOL-1-4-BISPHOSPHATE-atom18" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond3" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom15 INOSITOL-1-4-BISPHOSPHATE-atom17" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond4" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom14 INOSITOL-1-4-BISPHOSPHATE-atom16" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond5" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom13 INOSITOL-1-4-BISPHOSPHATE-atom15" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond6" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom13 INOSITOL-1-4-BISPHOSPHATE-atom14" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond7" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom18 INOSITOL-1-4-BISPHOSPHATE-atom12" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond8" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom17 INOSITOL-1-4-BISPHOSPHATE-atom11" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond9" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom10 INOSITOL-1-4-BISPHOSPHATE-atom20" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond10" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom16 INOSITOL-1-4-BISPHOSPHATE-atom10" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond11" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom9 INOSITOL-1-4-BISPHOSPHATE-atom19" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond12" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom15 INOSITOL-1-4-BISPHOSPHATE-atom9" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond13" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom14 INOSITOL-1-4-BISPHOSPHATE-atom8" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond14" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom13 INOSITOL-1-4-BISPHOSPHATE-atom7" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond15" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom6 INOSITOL-1-4-BISPHOSPHATE-atom20" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond16" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom5 INOSITOL-1-4-BISPHOSPHATE-atom20" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond17" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom4 INOSITOL-1-4-BISPHOSPHATE-atom19" order="2"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond18" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom3 INOSITOL-1-4-BISPHOSPHATE-atom19" order="1"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond19" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom2 INOSITOL-1-4-BISPHOSPHATE-atom20" order="2"/> <bond id="INOSITOL-1-4-BISPHOSPHATE-bond20" atomRefs="INOSITOL-1-4-BISPHOSPHATE-atom1 INOSITOL-1-4-BISPHOSPHATE-atom19" order="1"/> <formula concise="H 10 P 2 C 6 O 12"/> 336.085 C1(O)(C(O)C(OP(=O)([O-])[O-])C(O)C(O)C(OP([O-])([O-])=O)1)
<atom id="GUANOSINE-atom1" elementType="C" x2="9372.0" y2="10517.0"/> <atom id="GUANOSINE-atom2" elementType="N" x2="2227.0" y2="14642.0"/> <atom id="GUANOSINE-atom3" elementType="N" x2="9371.0" y2="27017.0"/> <atom id="GUANOSINE-atom4" elementType="C" x2="16516.0" y2="22892.0"/> <atom id="GUANOSINE-atom5" elementType="C" x2="16516.0" y2="14642.0"/> <atom id="GUANOSINE-atom6" elementType="N" x2="24362.0" y2="12093.0"/> <atom id="GUANOSINE-atom7" elementType="C" x2="29212.0" y2="18768.0"/> <atom id="GUANOSINE-atom8" elementType="N" x2="24362.0" y2="25442.0"/> <atom id="GUANOSINE-atom9" elementType="C" x2="26912.0" y2="33290.0"/> <atom id="GUANOSINE-atom10" elementType="O" x2="22062.0" y2="39963.0"/> <atom id="GUANOSINE-atom11" elementType="C" x2="26911.0" y2="46639.0"/> <atom id="GUANOSINE-atom12" elementType="C" x2="24361.0" y2="54485.0"/> <atom id="GUANOSINE-atom13" elementType="O" x2="29882.0" y2="60616.0"/> <atom id="GUANOSINE-atom14" elementType="C" x2="34757.0" y2="44089.0"/> <atom id="GUANOSINE-atom15" elementType="O" x2="41432.0" y2="48939.0"/> <atom id="GUANOSINE-atom16" elementType="C" x2="34758.0" y2="35839.0"/> <atom id="GUANOSINE-atom17" elementType="O" x2="41432.0" y2="30990.0"/> <atom id="GUANOSINE-atom18" elementType="C" x2="2226.0" y2="22892.0"/> <atom id="GUANOSINE-atom19" elementType="N" x2="-4919.0" y2="27017.0"/> <atom id="GUANOSINE-atom20" elementType="O" x2="9372.0" y2="2267.0"/> <bond id="GUANOSINE-bond1" atomRefs="GUANOSINE-atom20 GUANOSINE-atom1" order="2"/> <bond id="GUANOSINE-bond2" atomRefs="GUANOSINE-atom1 GUANOSINE-atom2" order="1"/> <bond id="GUANOSINE-bond3" atomRefs="GUANOSINE-atom1 GUANOSINE-atom5" order="1"/> <bond id="GUANOSINE-bond4" atomRefs="GUANOSINE-atom2 GUANOSINE-atom18" order="1"/> <bond id="GUANOSINE-bond5" atomRefs="GUANOSINE-atom18 GUANOSINE-atom3" order="2"/> <bond id="GUANOSINE-bond6" atomRefs="GUANOSINE-atom3 GUANOSINE-atom4" order="1"/> <bond id="GUANOSINE-bond7" atomRefs="GUANOSINE-atom4 GUANOSINE-atom5" order="2"/> <bond id="GUANOSINE-bond8" atomRefs="GUANOSINE-atom4 GUANOSINE-atom8" order="1"/> <bond id="GUANOSINE-bond9" atomRefs="GUANOSINE-atom5 GUANOSINE-atom6" order="1"/> <bond id="GUANOSINE-bond10" atomRefs="GUANOSINE-atom6 GUANOSINE-atom7" order="2"/> <bond id="GUANOSINE-bond11" atomRefs="GUANOSINE-atom7 GUANOSINE-atom8" order="1"/> <bond id="GUANOSINE-bond12" atomRefs="GUANOSINE-atom9 GUANOSINE-atom8" order="1"/> <bond id="GUANOSINE-bond13" atomRefs="GUANOSINE-atom9 GUANOSINE-atom10" order="1"/> <bond id="GUANOSINE-bond14" atomRefs="GUANOSINE-atom9 GUANOSINE-atom16" order="1"/> <bond id="GUANOSINE-bond15" atomRefs="GUANOSINE-atom10 GUANOSINE-atom11" order="1"/> <bond id="GUANOSINE-bond16" atomRefs="GUANOSINE-atom11 GUANOSINE-atom12" order="1"/> <bond id="GUANOSINE-bond17" atomRefs="GUANOSINE-atom11 GUANOSINE-atom14" order="1"/> <bond id="GUANOSINE-bond18" atomRefs="GUANOSINE-atom12 GUANOSINE-atom13" order="1"/> <bond id="GUANOSINE-bond19" atomRefs="GUANOSINE-atom14 GUANOSINE-atom15" order="1"/> <bond id="GUANOSINE-bond20" atomRefs="GUANOSINE-atom14 GUANOSINE-atom16" order="1"/> <bond id="GUANOSINE-bond21" atomRefs="GUANOSINE-atom16 GUANOSINE-atom17" order="1"/> <bond id="GUANOSINE-bond22" atomRefs="GUANOSINE-atom18 GUANOSINE-atom19" order="1"/> <formula concise="H 13 O 5 N 5 C 10"/> 283.243 C2(N(C1(C(O)C(O)C(CO)O1))C3(=C(N=2)C(NC(N)=N3)=O))
<cml> <molecule id="1-Alkyl-sn-glycero-3-phosphocholines" title="a 1-alkyl-sn-glycero-3-phosphocholine" formalCharge="0" dictRef="dict1-Alkyl-sn-glycero-3-phosphocholines"> <atomArray> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom1" elementType="C" x2="551820.0" y2="-70830.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom2" elementType="C" x2="426670.0" y2="-1720.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom3" elementType="C" x2="509020.0" y2="0.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom4" elementType="O" x2="224600.0" y2="-135710.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom5" elementType="O" x2="0.0" y2="-359570.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom6" elementType="O" x2="224260.0" y2="-300700.0" formalCharge="-1"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom7" elementType="R1" x2="225570.0" y2="-441920.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom8" elementType="C" x2="347180.0" y2="-146460.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom9" elementType="C" x2="429660.0" y2="-144660.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom10" elementType="C" x2="82680.0" y2="-442220.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom11" elementType="C" x2="82710.0" y2="-277220.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom12" elementType="O" x2="154220.0" y2="-483310.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom13" elementType="O" x2="306100.0" y2="-218010.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom14" elementType="O" x2="141100.0" y2="-218930.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom15" elementType="C" x2="82500.0" y2="-359720.0"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom16" elementType="N" x2="469340.0" y2="-72330.0" formalCharge="1"/> <atom id="1-Alkyl-sn-glycero-3-phosphocholines-atom17" elementType="P" x2="223590.0" y2="-218210.0"/> </atomArray> <bondArray> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond1" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom1 1-Alkyl-sn-glycero-3-phosphocholines-atom16" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond2" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom2 1-Alkyl-sn-glycero-3-phosphocholines-atom16" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond3" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom3 1-Alkyl-sn-glycero-3-phosphocholines-atom16" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond4" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom4 1-Alkyl-sn-glycero-3-phosphocholines-atom17" order="2"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond5" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom5 1-Alkyl-sn-glycero-3-phosphocholines-atom15" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond6" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom6 1-Alkyl-sn-glycero-3-phosphocholines-atom17" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond7" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom7 1-Alkyl-sn-glycero-3-phosphocholines-atom12" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond8" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom8 1-Alkyl-sn-glycero-3-phosphocholines-atom9" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond9" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom8 1-Alkyl-sn-glycero-3-phosphocholines-atom13" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond10" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom9 1-Alkyl-sn-glycero-3-phosphocholines-atom16" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond11" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom10 1-Alkyl-sn-glycero-3-phosphocholines-atom12" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond12" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom10 1-Alkyl-sn-glycero-3-phosphocholines-atom15" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond13" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom11 1-Alkyl-sn-glycero-3-phosphocholines-atom14" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond14" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom11 1-Alkyl-sn-glycero-3-phosphocholines-atom15" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond15" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom13 1-Alkyl-sn-glycero-3-phosphocholines-atom17" order="1"/> <bond id="1-Alkyl-sn-glycero-3-phosphocholines-bond16" atomRefs="1-Alkyl-sn-glycero-3-phosphocholines-atom14 1-Alkyl-sn-glycero-3-phosphocholines-atom17" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(OCC(CO[R1])O)([O-])=O)C[N+](C)(C)C</string> </molecule> </cml>
<cml> <molecule id="11-Oxosteroids" title="an 11-oxosteroid" formalCharge="0" dictRef="dict11-Oxosteroids"> <atomArray> <atom id="11-Oxosteroids-atom1" elementType="C" x2="6062.0" y2="-5600.0"/> <atom id="11-Oxosteroids-atom2" elementType="C" x2="2425.0" y2="-3500.0"/> <atom id="11-Oxosteroids-atom3" elementType="O" x2="2425.0" y2="-4900.0"/> <atom id="11-Oxosteroids-atom4" elementType="R" x2="7826.0" y2="-5964.0"/> <atom id="11-Oxosteroids-atom5" elementType="C" x2="0.0" y2="-700.0"/> <atom id="11-Oxosteroids-atom6" elementType="C" x2="0.0" y2="-2100.0"/> <atom id="11-Oxosteroids-atom7" elementType="C" x2="1212.0" y2="0.0"/> <atom id="11-Oxosteroids-atom8" elementType="C" x2="8217.0" y2="-3500.0"/> <atom id="11-Oxosteroids-atom9" elementType="C" x2="3637.0" y2="0.0"/> <atom id="11-Oxosteroids-atom10" elementType="C" x2="4850.0" y2="-700.0"/> <atom id="11-Oxosteroids-atom11" elementType="C" x2="7394.0" y2="-2367.0"/> <atom id="11-Oxosteroids-atom12" elementType="C" x2="1212.0" y2="-2800.0"/> <atom id="11-Oxosteroids-atom13" elementType="C" x2="4850.0" y2="-4900.0"/> <atom id="11-Oxosteroids-atom14" elementType="C" x2="3637.0" y2="-4200.0"/> <atom id="11-Oxosteroids-atom15" elementType="C" x2="7394.0" y2="-4633.0"/> <atom id="11-Oxosteroids-atom16" elementType="C" x2="2425.0" y2="-700.0"/> <atom id="11-Oxosteroids-atom17" elementType="C" x2="4850.0" y2="-2100.0"/> <atom id="11-Oxosteroids-atom18" elementType="C" x2="6062.0" y2="-2800.0"/> <atom id="11-Oxosteroids-atom19" elementType="C" x2="3637.0" y2="-2800.0"/> <atom id="11-Oxosteroids-atom20" elementType="C" x2="6062.0" y2="-4200.0"/> <atom id="11-Oxosteroids-atom21" elementType="C" x2="2425.0" y2="-2100.0"/> </atomArray> <bondArray> <bond id="11-Oxosteroids-bond1" atomRefs="11-Oxosteroids-atom19 11-Oxosteroids-atom21" order="1"/> <bond id="11-Oxosteroids-bond2" atomRefs="11-Oxosteroids-atom18 11-Oxosteroids-atom20" order="1"/> <bond id="11-Oxosteroids-bond3" atomRefs="11-Oxosteroids-atom17 11-Oxosteroids-atom19" order="1"/> <bond id="11-Oxosteroids-bond4" atomRefs="11-Oxosteroids-atom17 11-Oxosteroids-atom18" order="1"/> <bond id="11-Oxosteroids-bond5" atomRefs="11-Oxosteroids-atom16 11-Oxosteroids-atom21" order="1"/> <bond id="11-Oxosteroids-bond6" atomRefs="11-Oxosteroids-atom15 11-Oxosteroids-atom20" order="1"/> <bond id="11-Oxosteroids-bond7" atomRefs="11-Oxosteroids-atom14 11-Oxosteroids-atom19" order="1"/> <bond id="11-Oxosteroids-bond8" atomRefs="11-Oxosteroids-atom13 11-Oxosteroids-atom20" order="1"/> <bond id="11-Oxosteroids-bond9" atomRefs="11-Oxosteroids-atom13 11-Oxosteroids-atom14" order="1"/> <bond id="11-Oxosteroids-bond10" atomRefs="11-Oxosteroids-atom12 11-Oxosteroids-atom21" order="1"/> <bond id="11-Oxosteroids-bond11" atomRefs="11-Oxosteroids-atom11 11-Oxosteroids-atom18" order="1"/> <bond id="11-Oxosteroids-bond12" atomRefs="11-Oxosteroids-atom10 11-Oxosteroids-atom17" order="1"/> <bond id="11-Oxosteroids-bond13" atomRefs="11-Oxosteroids-atom9 11-Oxosteroids-atom16" order="1"/> <bond id="11-Oxosteroids-bond14" atomRefs="11-Oxosteroids-atom9 11-Oxosteroids-atom10" order="1"/> <bond id="11-Oxosteroids-bond15" atomRefs="11-Oxosteroids-atom8 11-Oxosteroids-atom15" order="1"/> <bond id="11-Oxosteroids-bond16" atomRefs="11-Oxosteroids-atom8 11-Oxosteroids-atom11" order="1"/> <bond id="11-Oxosteroids-bond17" atomRefs="11-Oxosteroids-atom7 11-Oxosteroids-atom16" order="1"/> <bond id="11-Oxosteroids-bond18" atomRefs="11-Oxosteroids-atom6 11-Oxosteroids-atom12" order="1"/> <bond id="11-Oxosteroids-bond19" atomRefs="11-Oxosteroids-atom5 11-Oxosteroids-atom7" order="1"/> <bond id="11-Oxosteroids-bond20" atomRefs="11-Oxosteroids-atom5 11-Oxosteroids-atom6" order="1"/> <bond id="11-Oxosteroids-bond21" atomRefs="11-Oxosteroids-atom4 11-Oxosteroids-atom15" order="1"/> <bond id="11-Oxosteroids-bond22" atomRefs="11-Oxosteroids-atom3 11-Oxosteroids-atom14" order="2"/> <bond id="11-Oxosteroids-bond23" atomRefs="11-Oxosteroids-atom2 11-Oxosteroids-atom21" order="1"/> <bond id="11-Oxosteroids-bond24" atomRefs="11-Oxosteroids-atom1 11-Oxosteroids-atom20" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC34(CC(=O)C2(C(CCC1(CCCCC(C)12))C(CCC([R])3)4))</string> </molecule> </cml>
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id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom10" elementType="O" x2="24028.0" y2="-16446.0"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom11" elementType="O" x2="19950.0" y2="-733.0" formalCharge="-1"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom12" elementType="O" x2="28839.0" y2="-5010.0" formalCharge="-1"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom13" elementType="O" x2="12201.0" y2="7704.0"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom14" elementType="P" x2="15269.0" y2="15132.0"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom15" elementType="O" x2="23528.0" y2="14901.0"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom16" elementType="O" x2="7336.0" y2="16611.0" formalCharge="-1"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom17" elementType="O" x2="16766.0" y2="22981.0" formalCharge="-1"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom18" elementType="O" x2="-2042.0" y2="16586.0"/> <atom 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elementType="C" x2="-9644.0" y2="3813.0"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom29" elementType="P" x2="-21886.0" y2="13309.0"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom30" elementType="O" x2="-27719.0" y2="7475.0" formalCharge="-1"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom31" elementType="O" x2="-29030.0" y2="17434.0" formalCharge="-1"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom32" elementType="O" x2="-16858.0" y2="19520.0"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom33" elementType="P" x2="11830.0" y2="42884.0"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom34" elementType="O" x2="20998.0" y2="34899.0" formalCharge="-1"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom35" elementType="O" x2="7690.0" y2="49983.0"/> <atom id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom36" elementType="O" x2="20998.0" y2="49983.0" formalCharge="-1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond1" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom28 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom1" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond2" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom27 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom2" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond3" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom23 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom18" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond4" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom24 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom13" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond5" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom25 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom8" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond6" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom26 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom3" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond7" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom27 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom28" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond8" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom26 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom27" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond9" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom25 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom26" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond10" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom24 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom25" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond11" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom23 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom28" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond12" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom23 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom24" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond13" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom19 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom22" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond14" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom19 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom21" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond15" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom19 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom20" order="2"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond16" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom18 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom19" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond17" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom14 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom17" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond18" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom14 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom16" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond19" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom14 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom15" order="2"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond20" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom13 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom14" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond21" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom9 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom12" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond22" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom9 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom11" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond23" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom9 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom10" order="2"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond24" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom8 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom9" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond25" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom4 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom7" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond26" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom4 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom6" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond27" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom4 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom5" order="2"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond28" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom3 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom4" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond29" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom29 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom30" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond30" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom29 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom31" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond31" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom1 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom29" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond32" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom29 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom32" order="2"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond33" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom33 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom35" order="2"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond34" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom33 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom22" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond35" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom33 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom34" order="1"/> <bond id="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-bond36" atomRefs="DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom33 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH-atom36" order="1"/> <formula concise="H 7 C 6 P 6 O 24"/> 648.949 C1(C(C(C(C(C1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP([O-])([O-])=O
<atom id="CYSTAMINE-atom1" elementType="S" x2="-5668.0" y2="-5875.0"/> <atom id="CYSTAMINE-atom2" elementType="C" x2="1477.0" y2="-10000.0"/> <atom id="CYSTAMINE-atom3" elementType="C" x2="8622.0" y2="-5875.0"/> <atom id="CYSTAMINE-atom4" elementType="N" x2="15766.0" y2="-10000.0" formalCharge="1"/> <atom id="CYSTAMINE-atom5" elementType="S" x2="-12812.0" y2="-10000.0"/> <atom id="CYSTAMINE-atom6" elementType="C" x2="-19956.0" y2="-5875.0"/> <atom id="CYSTAMINE-atom7" elementType="C" x2="-27101.0" y2="-10000.0"/> <atom id="CYSTAMINE-atom8" elementType="N" x2="-34246.0" y2="-5875.0" formalCharge="1"/> <bond id="CYSTAMINE-bond1" atomRefs="CYSTAMINE-atom7 CYSTAMINE-atom8" order="1"/> <bond id="CYSTAMINE-bond2" atomRefs="CYSTAMINE-atom6 CYSTAMINE-atom7" order="1"/> <bond id="CYSTAMINE-bond3" atomRefs="CYSTAMINE-atom5 CYSTAMINE-atom6" order="1"/> <bond id="CYSTAMINE-bond4" atomRefs="CYSTAMINE-atom3 CYSTAMINE-atom4" order="1"/> <bond id="CYSTAMINE-bond5" atomRefs="CYSTAMINE-atom2 CYSTAMINE-atom3" order="1"/> <bond id="CYSTAMINE-bond6" atomRefs="CYSTAMINE-atom1 CYSTAMINE-atom2" order="1"/> <bond id="CYSTAMINE-bond7" atomRefs="CYSTAMINE-atom5 CYSTAMINE-atom1" order="1"/> <formula concise="H 14 N 2 C 4 S 2"/> 154.288 C(CSSCC[N+])[N+]
<atom id="KYNURENATE-atom1" elementType="O" x2="215520.0" y2="-94910.0"/> <atom id="KYNURENATE-atom2" elementType="O" x2="-710.0" y2="112040.0" formalCharge="-1"/> <atom id="KYNURENATE-atom3" elementType="C" x2="-216230.0" y2="-12130.0"/> <atom id="KYNURENATE-atom4" elementType="N" x2="-710.0" y2="-133450.0"/> <atom id="KYNURENATE-atom5" elementType="C" x2="-72790.0" y2="-12130.0"/> <atom id="KYNURENATE-atom6" elementType="C" x2="-710.0" y2="29260.0"/> <atom id="KYNURENATE-atom7" elementType="C" x2="70650.0" y2="-92060.0"/> <atom id="KYNURENATE-atom8" elementType="O" x2="142020.0" y2="-216230.0" formalCharge="-1"/> <atom id="KYNURENATE-atom9" elementType="C" x2="-216230.0" y2="-92060.0"/> <atom id="KYNURENATE-atom10" elementType="C" x2="142020.0" y2="-133450.0"/> <atom id="KYNURENATE-atom11" elementType="C" x2="70650.0" y2="-12130.0"/> <atom id="KYNURENATE-atom12" elementType="C" x2="-144160.0" y2="-133450.0"/> <atom id="KYNURENATE-atom13" elementType="C" x2="-144160.0" y2="29260.0"/> <atom id="KYNURENATE-atom14" elementType="C" x2="-72790.0" y2="-92060.0"/> <bond id="KYNURENATE-bond1" atomRefs="KYNURENATE-atom14 KYNURENATE-atom4" order="1"/> <bond id="KYNURENATE-bond2" atomRefs="KYNURENATE-atom13 KYNURENATE-atom5" order="2"/> <bond id="KYNURENATE-bond3" atomRefs="KYNURENATE-atom14 KYNURENATE-atom12" order="2"/> <bond id="KYNURENATE-bond4" atomRefs="KYNURENATE-atom7 KYNURENATE-atom11" order="1"/> <bond id="KYNURENATE-bond5" atomRefs="KYNURENATE-atom10 KYNURENATE-atom7" order="1"/> <bond id="KYNURENATE-bond6" atomRefs="KYNURENATE-atom12 KYNURENATE-atom9" order="1"/> <bond id="KYNURENATE-bond7" atomRefs="KYNURENATE-atom8 KYNURENATE-atom10" order="1"/> <bond id="KYNURENATE-bond8" atomRefs="KYNURENATE-atom4 KYNURENATE-atom7" order="2"/> <bond id="KYNURENATE-bond9" atomRefs="KYNURENATE-atom11 KYNURENATE-atom6" order="2"/> <bond id="KYNURENATE-bond10" atomRefs="KYNURENATE-atom6 KYNURENATE-atom5" order="1"/> <bond id="KYNURENATE-bond11" atomRefs="KYNURENATE-atom5 KYNURENATE-atom14" order="1"/> <bond id="KYNURENATE-bond12" atomRefs="KYNURENATE-atom9 KYNURENATE-atom3" order="2"/> <bond id="KYNURENATE-bond13" atomRefs="KYNURENATE-atom3 KYNURENATE-atom13" order="1"/> <bond id="KYNURENATE-bond14" atomRefs="KYNURENATE-atom2 KYNURENATE-atom6" order="1"/> <bond id="KYNURENATE-bond15" atomRefs="KYNURENATE-atom1 KYNURENATE-atom10" order="2"/> <formula concise="H 5 N 1 C 10 O 3"/> 187.154 C1(C=C2(C(=CC=1)N=C(C(=O)[O-])C=C([O-])2)) Quinaldic acid, 4-hydroxy-
<cml> <molecule id="D-Amino-Acids" title="a D-amino acid" formalCharge="0" dictRef="dictD-Amino-Acids"> <atomArray> <atom id="D-Amino-Acids-atom1" elementType="R" x2="2141500.0" y2="-1236900.0"/> <atom id="D-Amino-Acids-atom2" elementType="O" x2="713700.0" y2="-2060200.0"/> <atom id="D-Amino-Acids-atom3" elementType="O" x2="-700.0" y2="-824300.0" formalCharge="-1"/> <atom id="D-Amino-Acids-atom4" elementType="N" x2="1428100.0" y2="0.0" formalCharge="1"/> <atom id="D-Amino-Acids-atom5" elementType="C" x2="713700.0" y2="-1236900.0"/> <atom id="D-Amino-Acids-atom6" elementType="C" x2="1428100.0" y2="-824300.0"/> </atomArray> <bondArray> <bond id="D-Amino-Acids-bond1" atomRefs="D-Amino-Acids-atom1 D-Amino-Acids-atom6" order="1"/> <bond id="D-Amino-Acids-bond2" atomRefs="D-Amino-Acids-atom2 D-Amino-Acids-atom5" order="2"/> <bond id="D-Amino-Acids-bond3" atomRefs="D-Amino-Acids-atom3 D-Amino-Acids-atom5" order="1"/> <bond id="D-Amino-Acids-bond4" atomRefs="D-Amino-Acids-atom6 D-Amino-Acids-atom4" order="1"/> <bond id="D-Amino-Acids-bond5" atomRefs="D-Amino-Acids-atom5 D-Amino-Acids-atom6" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C([N+])[R])([O-])=O</string> </molecule> </cml>
<cml> <molecule id="Thyroglobulin-L-tyrosines" title="[thyroglobulin]-L-tyrosine" formalCharge="0" dictRef="dictThyroglobulin-L-tyrosines"> <atomArray> <atom id="Thyroglobulin-L-tyrosines-atom1" elementType="Protein" x2="-39704.0" y2="-22687.0"/> <atom id="Thyroglobulin-L-tyrosines-atom2" elementType="N" x2="-32559.0" y2="-18562.0"/> <atom id="Thyroglobulin-L-tyrosines-atom3" elementType="C" x2="-25414.0" y2="-22687.0"/> <atom id="Thyroglobulin-L-tyrosines-atom4" elementType="C" x2="-18269.0" y2="-18562.0"/> <atom id="Thyroglobulin-L-tyrosines-atom5" elementType="C" x2="-11125.0" y2="-22687.0"/> <atom id="Thyroglobulin-L-tyrosines-atom6" elementType="O" x2="-25414.0" y2="-30937.0"/> <atom id="Thyroglobulin-L-tyrosines-atom7" elementType="N" x2="-18269.0" y2="-10312.0"/> <atom id="Thyroglobulin-L-tyrosines-atom8" elementType="C" x2="-24735.0" y2="-5188.0"/> <atom id="Thyroglobulin-L-tyrosines-atom9" elementType="Protein" x2="-24629.0" y2="3061.0"/> <atom id="Thyroglobulin-L-tyrosines-atom10" elementType="O" x2="-32185.0" y2="-8731.0"/> <atom id="Thyroglobulin-L-tyrosines-atom11" elementType="C" x2="-3980.0" y2="-18562.0"/> <atom id="Thyroglobulin-L-tyrosines-atom12" elementType="C" x2="3165.0" y2="-22688.0"/> <atom id="Thyroglobulin-L-tyrosines-atom13" elementType="C" x2="-3980.0" y2="-10312.0"/> <atom id="Thyroglobulin-L-tyrosines-atom14" elementType="C" x2="3165.0" y2="-6187.0"/> <atom id="Thyroglobulin-L-tyrosines-atom15" elementType="C" x2="10309.0" y2="-10312.0"/> <atom id="Thyroglobulin-L-tyrosines-atom16" elementType="C" x2="10309.0" y2="-18562.0"/> <atom id="Thyroglobulin-L-tyrosines-atom17" elementType="O" x2="17454.0" y2="-6187.0"/> </atomArray> <bondArray> <bond id="Thyroglobulin-L-tyrosines-bond1" atomRefs="Thyroglobulin-L-tyrosines-atom1 Thyroglobulin-L-tyrosines-atom2" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond2" atomRefs="Thyroglobulin-L-tyrosines-atom2 Thyroglobulin-L-tyrosines-atom3" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond3" atomRefs="Thyroglobulin-L-tyrosines-atom3 Thyroglobulin-L-tyrosines-atom4" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond4" atomRefs="Thyroglobulin-L-tyrosines-atom4 Thyroglobulin-L-tyrosines-atom5" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond5" atomRefs="Thyroglobulin-L-tyrosines-atom3 Thyroglobulin-L-tyrosines-atom6" order="2"/> <bond id="Thyroglobulin-L-tyrosines-bond6" atomRefs="Thyroglobulin-L-tyrosines-atom4 Thyroglobulin-L-tyrosines-atom7" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond7" atomRefs="Thyroglobulin-L-tyrosines-atom7 Thyroglobulin-L-tyrosines-atom8" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond8" atomRefs="Thyroglobulin-L-tyrosines-atom8 Thyroglobulin-L-tyrosines-atom9" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond9" atomRefs="Thyroglobulin-L-tyrosines-atom8 Thyroglobulin-L-tyrosines-atom10" order="2"/> <bond id="Thyroglobulin-L-tyrosines-bond10" atomRefs="Thyroglobulin-L-tyrosines-atom5 Thyroglobulin-L-tyrosines-atom11" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond11" atomRefs="Thyroglobulin-L-tyrosines-atom12 Thyroglobulin-L-tyrosines-atom11" order="2"/> <bond id="Thyroglobulin-L-tyrosines-bond12" atomRefs="Thyroglobulin-L-tyrosines-atom11 Thyroglobulin-L-tyrosines-atom13" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond13" atomRefs="Thyroglobulin-L-tyrosines-atom13 Thyroglobulin-L-tyrosines-atom14" order="2"/> <bond id="Thyroglobulin-L-tyrosines-bond14" atomRefs="Thyroglobulin-L-tyrosines-atom14 Thyroglobulin-L-tyrosines-atom15" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond15" atomRefs="Thyroglobulin-L-tyrosines-atom15 Thyroglobulin-L-tyrosines-atom16" order="2"/> <bond id="Thyroglobulin-L-tyrosines-bond16" atomRefs="Thyroglobulin-L-tyrosines-atom12 Thyroglobulin-L-tyrosines-atom16" order="1"/> <bond id="Thyroglobulin-L-tyrosines-bond17" atomRefs="Thyroglobulin-L-tyrosines-atom15 Thyroglobulin-L-tyrosines-atom17" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([Protein])NC(CC1(C=CC(O)=CC=1))C(=O)N[Protein]</string> </molecule> </cml>
<atom id="SQUALENE-atom1" elementType="C" x2="360.0" y2="-2834.0"/> <atom id="SQUALENE-atom2" elementType="C" x2="5291.0" y2="868.0"/> <atom id="SQUALENE-atom3" elementType="C" x2="-3887.0" y2="448.0"/> <atom id="SQUALENE-atom4" elementType="C" x2="3185.0" y2="-2834.0"/> <atom id="SQUALENE-atom5" elementType="C" x2="-1729.0" y2="1694.0"/> <atom id="SQUALENE-atom6" elementType="C" x2="1062.0" y2="-3238.0"/> <atom id="SQUALENE-atom7" elementType="C" x2="1764.0" y2="-5309.0"/> <atom id="SQUALENE-atom8" elementType="C" x2="-1027.0" y2="-378.0"/> <atom id="SQUALENE-atom9" elementType="C" x2="3887.0" y2="868.0"/> <atom id="SQUALENE-atom10" elementType="C" x2="-1729.0" y2="868.0"/> <atom id="SQUALENE-atom11" elementType="C" x2="1764.0" y2="-4484.0"/> <atom id="SQUALENE-atom12" elementType="C" x2="4607.0" y2="448.0"/> <atom id="SQUALENE-atom13" elementType="C" x2="3185.0" y2="-2009.0"/> <atom id="SQUALENE-atom14" elementType="C" x2="-1027.0" y2="448.0"/> <atom id="SQUALENE-atom15" elementType="C" x2="2484.0" y2="-3238.0"/> <atom id="SQUALENE-atom16" elementType="C" x2="-2448.0" y2="448.0"/> <atom id="SQUALENE-atom17" elementType="C" x2="4607.0" y2="-378.0"/> <atom id="SQUALENE-atom18" elementType="C" x2="-4607.0" y2="1694.0"/> <atom id="SQUALENE-atom19" elementType="C" x2="3887.0" y2="-1588.0"/> <atom id="SQUALENE-atom20" elementType="C" x2="2466.0" y2="-1588.0"/> <atom id="SQUALENE-atom21" elementType="C" x2="-4607.0" y2="868.0"/> <atom id="SQUALENE-atom22" elementType="C" x2="360.0" y2="-2009.0"/> <atom id="SQUALENE-atom23" elementType="C" x2="1062.0" y2="-4063.0"/> <atom id="SQUALENE-atom24" elementType="C" x2="-325.0" y2="-1588.0"/> <atom id="SQUALENE-atom25" elementType="C" x2="-5309.0" y2="448.0"/> <atom id="SQUALENE-atom26" elementType="C" x2="-3168.0" y2="868.0"/> <atom id="SQUALENE-atom27" elementType="C" x2="-325.0" y2="-781.0"/> <atom id="SQUALENE-atom28" elementType="C" x2="3887.0" y2="-781.0"/> <atom id="SQUALENE-atom29" elementType="C" x2="2484.0" y2="-4063.0"/> <atom id="SQUALENE-atom30" elementType="C" x2="-1044.0" y2="-2009.0"/> <bond id="SQUALENE-bond1" atomRefs="SQUALENE-atom30 SQUALENE-atom24" order="1"/> <bond id="SQUALENE-bond2" atomRefs="SQUALENE-atom29 SQUALENE-atom11" order="1"/> <bond id="SQUALENE-bond3" atomRefs="SQUALENE-atom28 SQUALENE-atom19" order="1"/> <bond id="SQUALENE-bond4" atomRefs="SQUALENE-atom27 SQUALENE-atom8" order="1"/> <bond id="SQUALENE-bond5" atomRefs="SQUALENE-atom26 SQUALENE-atom16" order="1"/> <bond id="SQUALENE-bond6" atomRefs="SQUALENE-atom25 SQUALENE-atom21" order="1"/> <bond id="SQUALENE-bond7" atomRefs="SQUALENE-atom24 SQUALENE-atom27" order="1"/> <bond id="SQUALENE-bond8" atomRefs="SQUALENE-atom23 SQUALENE-atom6" order="1"/> <bond id="SQUALENE-bond9" atomRefs="SQUALENE-atom22 SQUALENE-atom24" order="2"/> <bond id="SQUALENE-bond10" atomRefs="SQUALENE-atom21 SQUALENE-atom3" order="2"/> <bond id="SQUALENE-bond11" atomRefs="SQUALENE-atom20 SQUALENE-atom13" order="1"/> <bond id="SQUALENE-bond12" atomRefs="SQUALENE-atom19 SQUALENE-atom13" order="1"/> <bond id="SQUALENE-bond13" atomRefs="SQUALENE-atom18 SQUALENE-atom21" order="1"/> <bond id="SQUALENE-bond14" atomRefs="SQUALENE-atom17 SQUALENE-atom28" order="1"/> <bond id="SQUALENE-bond15" atomRefs="SQUALENE-atom16 SQUALENE-atom10" order="1"/> <bond id="SQUALENE-bond16" atomRefs="SQUALENE-atom15 SQUALENE-atom29" order="1"/> <bond id="SQUALENE-bond17" atomRefs="SQUALENE-atom14 SQUALENE-atom10" order="2"/> <bond id="SQUALENE-bond18" atomRefs="SQUALENE-atom13 SQUALENE-atom4" order="2"/> <bond id="SQUALENE-bond19" atomRefs="SQUALENE-atom12 SQUALENE-atom17" order="2"/> <bond id="SQUALENE-bond20" atomRefs="SQUALENE-atom11 SQUALENE-atom23" order="2"/> <bond id="SQUALENE-bond21" atomRefs="SQUALENE-atom9 SQUALENE-atom12" order="1"/> <bond id="SQUALENE-bond22" atomRefs="SQUALENE-atom8 SQUALENE-atom14" order="1"/> <bond id="SQUALENE-bond23" atomRefs="SQUALENE-atom7 SQUALENE-atom11" order="1"/> <bond id="SQUALENE-bond24" atomRefs="SQUALENE-atom6 SQUALENE-atom1" order="1"/> <bond id="SQUALENE-bond25" atomRefs="SQUALENE-atom5 SQUALENE-atom10" order="1"/> <bond id="SQUALENE-bond26" atomRefs="SQUALENE-atom4 SQUALENE-atom15" order="1"/> <bond id="SQUALENE-bond27" atomRefs="SQUALENE-atom3 SQUALENE-atom26" order="1"/> <bond id="SQUALENE-bond28" atomRefs="SQUALENE-atom2 SQUALENE-atom12" order="1"/> <bond id="SQUALENE-bond29" atomRefs="SQUALENE-atom1 SQUALENE-atom22" order="1"/> <formula concise="H 50 C 30"/> 410.725 CC(C)=CCCC(=CCCC(C)=CCCC=C(CCC=C(C)CCC=C(C)C)C)C
<cml> <molecule id="Alpha-D-Galactosides" title="an alpha-D-galactoside" formalCharge="0"> <atomArray> <atom id="Alpha-D-Galactosides-atom1" elementType="R" x2="1881.0" y2="1054.0"/> <atom id="Alpha-D-Galactosides-atom2" elementType="O" x2="1798.0" y2="1054.0"/> <atom id="Alpha-D-Galactosides-atom3" elementType="C" x2="1726.0" y2="1097.0"/> <atom id="Alpha-D-Galactosides-atom4" elementType="C" x2="1726.0" y2="1179.0"/> <atom id="Alpha-D-Galactosides-atom5" elementType="O" x2="1798.0" y2="1220.0"/> <atom id="Alpha-D-Galactosides-atom6" elementType="C" x2="1583.0" y2="1179.0"/> <atom id="Alpha-D-Galactosides-atom7" elementType="O" x2="1511.0" y2="1220.0"/> <atom id="Alpha-D-Galactosides-atom8" elementType="C" x2="1655.0" y2="1220.0"/> <atom id="Alpha-D-Galactosides-atom9" elementType="C" x2="1583.0" y2="1097.0"/> <atom id="Alpha-D-Galactosides-atom10" elementType="C" x2="1511.0" y2="1054.0"/> <atom id="Alpha-D-Galactosides-atom11" elementType="O" x2="1440.0" y2="1097.0"/> <atom id="Alpha-D-Galactosides-atom12" elementType="O" x2="1655.0" y2="1054.0"/> <atom id="Alpha-D-Galactosides-atom13" elementType="O" x2="1655.0" y2="1303.0"/> </atomArray> <bondArray> <bond id="Alpha-D-Galactosides-bond1" atomRefs="Alpha-D-Galactosides-atom1 Alpha-D-Galactosides-atom2" order="1"/> <bond id="Alpha-D-Galactosides-bond2" atomRefs="Alpha-D-Galactosides-atom3 Alpha-D-Galactosides-atom2" order="1"/> <bond id="Alpha-D-Galactosides-bond3" atomRefs="Alpha-D-Galactosides-atom4 Alpha-D-Galactosides-atom3" order="1"/> <bond id="Alpha-D-Galactosides-bond4" atomRefs="Alpha-D-Galactosides-atom12 Alpha-D-Galactosides-atom3" order="1"/> <bond id="Alpha-D-Galactosides-bond5" atomRefs="Alpha-D-Galactosides-atom12 Alpha-D-Galactosides-atom9" order="1"/> <bond id="Alpha-D-Galactosides-bond6" atomRefs="Alpha-D-Galactosides-atom9 Alpha-D-Galactosides-atom6" order="1"/> <bond id="Alpha-D-Galactosides-bond7" atomRefs="Alpha-D-Galactosides-atom6 Alpha-D-Galactosides-atom8" order="1"/> <bond id="Alpha-D-Galactosides-bond8" atomRefs="Alpha-D-Galactosides-atom8 Alpha-D-Galactosides-atom4" order="1"/> <bond id="Alpha-D-Galactosides-bond9" atomRefs="Alpha-D-Galactosides-atom4 Alpha-D-Galactosides-atom5" order="1"/> <bond id="Alpha-D-Galactosides-bond10" atomRefs="Alpha-D-Galactosides-atom6 Alpha-D-Galactosides-atom7" order="1"/> <bond id="Alpha-D-Galactosides-bond11" atomRefs="Alpha-D-Galactosides-atom8 Alpha-D-Galactosides-atom13" order="1"/> <bond id="Alpha-D-Galactosides-bond12" atomRefs="Alpha-D-Galactosides-atom9 Alpha-D-Galactosides-atom10" order="1"/> <bond id="Alpha-D-Galactosides-bond13" atomRefs="Alpha-D-Galactosides-atom10 Alpha-D-Galactosides-atom11" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O)C(O)C(O)C(O1)O[R])</string> </molecule> </cml>
<atom id="HIS-atom1" elementType="C" x2="1371.0" y2="977.0"/> <atom id="HIS-atom2" elementType="C" x2="1442.0" y2="936.0"/> <atom id="HIS-atom3" elementType="C" x2="1516.0" y2="977.0"/> <atom id="HIS-atom4" elementType="C" x2="1587.0" y2="936.0"/> <atom id="HIS-atom5" elementType="N" x2="1516.0" y2="1060.0" formalCharge="1"/> <atom id="HIS-atom6" elementType="O" x2="1657.0" y2="977.0" formalCharge="-1"/> <atom id="HIS-atom7" elementType="O" x2="1587.0" y2="851.0"/> <atom id="HIS-atom8" elementType="N" x2="1304.0" y2="929.0"/> <atom id="HIS-atom9" elementType="C" x2="1345.0" y2="1055.0"/> <atom id="HIS-atom10" elementType="N" x2="1263.0" y2="1055.0"/> <atom id="HIS-atom11" elementType="C" x2="1237.0" y2="977.0"/> <bond id="HIS-bond1" atomRefs="HIS-atom4 HIS-atom7" order="2"/> <bond id="HIS-bond2" atomRefs="HIS-atom4 HIS-atom6" order="1"/> <bond id="HIS-bond3" atomRefs="HIS-atom3 HIS-atom5" order="1"/> <bond id="HIS-bond4" atomRefs="HIS-atom3 HIS-atom4" order="1"/> <bond id="HIS-bond5" atomRefs="HIS-atom2 HIS-atom3" order="1"/> <bond id="HIS-bond6" atomRefs="HIS-atom1 HIS-atom2" order="1"/> <bond id="HIS-bond7" atomRefs="HIS-atom8 HIS-atom1" order="1"/> <bond id="HIS-bond8" atomRefs="HIS-atom1 HIS-atom9" order="2"/> <bond id="HIS-bond9" atomRefs="HIS-atom9 HIS-atom10" order="1"/> <bond id="HIS-bond10" atomRefs="HIS-atom10 HIS-atom11" order="1"/> <bond id="HIS-bond11" atomRefs="HIS-atom8 HIS-atom11" order="2"/> <formula concise="H 9 O 2 N 3 C 6"/> 155.156 C(C(CC1(=CNC=N1))[N+])([O-])=O
<atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom1" elementType="C" x2="-3010.0" y2="-486090.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom2" elementType="N" x2="82050.0" y2="-519020.0" formalCharge="1"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom3" elementType="N" x2="104570.0" y2="-314390.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom4" elementType="C" x2="125370.0" y2="-448800.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom5" elementType="C" x2="80700.0" y2="-384870.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom6" elementType="N" x2="3750.0" y2="-393110.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom7" elementType="C" x2="-37500.0" y2="-321650.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom8" elementType="O" x2="-104240.0" y2="-370140.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom9" elementType="C" x2="-171000.0" y2="-321650.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom10" elementType="C" x2="-145510.0" y2="-243190.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom11" elementType="C" x2="-62990.0" y2="-243190.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom12" elementType="C" x2="-229340.0" y2="-380000.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom13" elementType="O" x2="-21740.0" y2="-171740.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom14" elementType="O" x2="-186760.0" y2="-171740.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom15" elementType="O" x2="-311840.0" y2="-380000.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom16" elementType="P" x2="-394340.0" y2="-380000.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom17" elementType="O" x2="-476840.0" y2="-380000.0" formalCharge="-1"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom18" elementType="O" x2="-394340.0" y2="-462500.0"/> <atom id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom19" elementType="O" x2="-394340.0" y2="-297500.0" formalCharge="-1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond1" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom6 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom5" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond2" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom5 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom4" order="2"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond3" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom3 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom5" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond4" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom4 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom2" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond5" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom1 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom6" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond6" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom2 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom1" order="2"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond7" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom7 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom6" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond8" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom11 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom7" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond9" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom8 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom7" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond10" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom8 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom9" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond11" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom9 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom10" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond12" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom10 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom11" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond13" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom9 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom12" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond14" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom11 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom13" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond15" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom10 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom14" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond16" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom12 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom15" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond17" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom15 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom16" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond18" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom16 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom17" order="1"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond19" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom16 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom18" order="2"/> <bond id="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-bond20" atomRefs="5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom16 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE-atom19" order="1"/> <formula concise="H 13 P 1 O 7 N 3 C 8"/> 294.18 C2(=[N+]C=C(N)N(C1(OC(COP([O-])(=O)[O-])C(O)C(O)1))2)
<cml> <molecule id="Long-Chain-Trans-23-Dehydroacyl-CoA" title="a long-chain trans-2,3-dehydroacyl-CoA" formalCharge="-4" dictRef="dictLong-Chain-Trans-23-Dehydroacyl-CoA"> <atomArray> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom1" elementType="O" x2="3370.0" y2="-540290.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom2" elementType="C" x2="212070.0" y2="-407320.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom3" elementType="C" x2="74050.0" y2="-400580.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom4" elementType="C" x2="3370.0" y2="-451080.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom5" elementType="C" x2="139710.0" y2="-446040.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom6" elementType="R" x2="283510.0" y2="-448570.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom7" elementType="C" x2="-593140.0" y2="76710.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom8" elementType="O" x2="-913510.0" y2="-112880.0" formalCharge="-1"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom9" elementType="O" x2="-568210.0" y2="221580.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom10" elementType="O" x2="-777490.0" y2="-262330.0" formalCharge="-1"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom11" elementType="N" x2="-515030.0" y2="50170.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom12" elementType="N" x2="-437920.0" y2="179680.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom13" elementType="O" x2="-881950.0" y2="2170.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom14" elementType="N" x2="-408090.0" y2="-29730.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom15" elementType="N" x2="-567730.0" y2="-442590.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom16" elementType="O" x2="-829900.0" y2="306750.0" formalCharge="-1"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom17" elementType="O" x2="-802360.0" y2="-148340.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom18" elementType="C" x2="-700080.0" y2="156590.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom19" elementType="C" x2="-782130.0" y2="-401650.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom20" elementType="C" x2="-447640.0" y2="97760.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom21" elementType="P" x2="-840200.0" y2="-75030.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom22" elementType="C" x2="-362120.0" y2="212230.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom23" elementType="O" x2="-660530.0" y2="29110.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom24" elementType="O" x2="-664900.0" y2="306200.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom25" elementType="O" x2="-747130.0" y2="388980.0" formalCharge="-1"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom26" elementType="C" x2="-853640.0" y2="-360500.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom27" elementType="C" x2="-490580.0" y2="-28630.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom28" elementType="O" x2="-747680.0" y2="223980.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom29" elementType="C" x2="-805410.0" y2="54040.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom30" elementType="P" x2="-846920.0" y2="-217770.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom31" elementType="C" x2="-726620.0" y2="78490.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom32" elementType="P" x2="-747400.0" y2="306480.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom33" elementType="O" x2="-891480.0" y2="-287200.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom34" elementType="C" x2="-381550.0" y2="48390.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom35" elementType="N" x2="-296030.0" y2="162850.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom36" elementType="O" x2="-916350.0" y2="-173200.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom37" elementType="O" x2="-766890.0" y2="-37190.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom38" elementType="N" x2="-239650.0" y2="31560.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom39" elementType="C" x2="-305740.0" y2="80940.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom40" elementType="C" x2="-617590.0" y2="155490.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom41" elementType="C" x2="-639240.0" y2="-401440.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom42" elementType="C" x2="-710630.0" y2="-442800.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom43" elementType="O" x2="-639360.0" y2="-318940.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom44" elementType="O" x2="-710510.0" y2="-525300.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom45" elementType="C" x2="-823280.0" y2="-473160.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom46" elementType="C" x2="-740990.0" y2="-330140.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom47" elementType="C" x2="-496340.0" y2="-401240.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom48" elementType="C" x2="-424840.0" y2="-442380.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom49" elementType="C" x2="-353450.0" y2="-401030.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom50" elementType="N" x2="-281940.0" y2="-442170.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom51" elementType="C" x2="-210560.0" y2="-400820.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom52" elementType="C" x2="-139050.0" y2="-441970.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom53" elementType="S" x2="-67660.0" y2="-400610.0"/> <atom id="Long-Chain-Trans-23-Dehydroacyl-CoA-atom54" elementType="O" x2="-353570.0" y2="-318530.0"/> </atomArray> <bondArray> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond1" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom5 Long-Chain-Trans-23-Dehydroacyl-CoA-atom2" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond2" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom5 Long-Chain-Trans-23-Dehydroacyl-CoA-atom3" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond3" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom3 Long-Chain-Trans-23-Dehydroacyl-CoA-atom4" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond4" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom1 Long-Chain-Trans-23-Dehydroacyl-CoA-atom4" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond5" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom2 Long-Chain-Trans-23-Dehydroacyl-CoA-atom6" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond6" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom7 Long-Chain-Trans-23-Dehydroacyl-CoA-atom11" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond7" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom7 Long-Chain-Trans-23-Dehydroacyl-CoA-atom40" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond8" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom23 Long-Chain-Trans-23-Dehydroacyl-CoA-atom7" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond9" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom8 Long-Chain-Trans-23-Dehydroacyl-CoA-atom21" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond10" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom40 Long-Chain-Trans-23-Dehydroacyl-CoA-atom9" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond11" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom10 Long-Chain-Trans-23-Dehydroacyl-CoA-atom30" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond12" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom11 Long-Chain-Trans-23-Dehydroacyl-CoA-atom27" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond13" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom20 Long-Chain-Trans-23-Dehydroacyl-CoA-atom11" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond14" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom22 Long-Chain-Trans-23-Dehydroacyl-CoA-atom12" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond15" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom12 Long-Chain-Trans-23-Dehydroacyl-CoA-atom20" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond16" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom13 Long-Chain-Trans-23-Dehydroacyl-CoA-atom29" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond17" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom21 Long-Chain-Trans-23-Dehydroacyl-CoA-atom13" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond18" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom14 Long-Chain-Trans-23-Dehydroacyl-CoA-atom34" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond19" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom27 Long-Chain-Trans-23-Dehydroacyl-CoA-atom14" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond20" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom15 Long-Chain-Trans-23-Dehydroacyl-CoA-atom41" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond21" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom15 Long-Chain-Trans-23-Dehydroacyl-CoA-atom47" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond22" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom16 Long-Chain-Trans-23-Dehydroacyl-CoA-atom32" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond23" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom17 Long-Chain-Trans-23-Dehydroacyl-CoA-atom21" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond24" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom30 Long-Chain-Trans-23-Dehydroacyl-CoA-atom17" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond25" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom18 Long-Chain-Trans-23-Dehydroacyl-CoA-atom40" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond26" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom18 Long-Chain-Trans-23-Dehydroacyl-CoA-atom28" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond27" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom31 Long-Chain-Trans-23-Dehydroacyl-CoA-atom18" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond28" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom19 Long-Chain-Trans-23-Dehydroacyl-CoA-atom26" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond29" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom42 Long-Chain-Trans-23-Dehydroacyl-CoA-atom19" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond30" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom19 Long-Chain-Trans-23-Dehydroacyl-CoA-atom45" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond31" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom19 Long-Chain-Trans-23-Dehydroacyl-CoA-atom46" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond32" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom34 Long-Chain-Trans-23-Dehydroacyl-CoA-atom20" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond33" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom37 Long-Chain-Trans-23-Dehydroacyl-CoA-atom21" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond34" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom35 Long-Chain-Trans-23-Dehydroacyl-CoA-atom22" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond35" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom31 Long-Chain-Trans-23-Dehydroacyl-CoA-atom23" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond36" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom24 Long-Chain-Trans-23-Dehydroacyl-CoA-atom32" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond37" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom25 Long-Chain-Trans-23-Dehydroacyl-CoA-atom32" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond38" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom26 Long-Chain-Trans-23-Dehydroacyl-CoA-atom33" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond39" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom28 Long-Chain-Trans-23-Dehydroacyl-CoA-atom32" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond40" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom31 Long-Chain-Trans-23-Dehydroacyl-CoA-atom29" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond41" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom33 Long-Chain-Trans-23-Dehydroacyl-CoA-atom30" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond42" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom36 Long-Chain-Trans-23-Dehydroacyl-CoA-atom30" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond43" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom34 Long-Chain-Trans-23-Dehydroacyl-CoA-atom39" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond44" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom39 Long-Chain-Trans-23-Dehydroacyl-CoA-atom35" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond45" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom38 Long-Chain-Trans-23-Dehydroacyl-CoA-atom39" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond46" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom41 Long-Chain-Trans-23-Dehydroacyl-CoA-atom42" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond47" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom43 Long-Chain-Trans-23-Dehydroacyl-CoA-atom41" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond48" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom42 Long-Chain-Trans-23-Dehydroacyl-CoA-atom44" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond49" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom47 Long-Chain-Trans-23-Dehydroacyl-CoA-atom48" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond50" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom48 Long-Chain-Trans-23-Dehydroacyl-CoA-atom49" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond51" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom49 Long-Chain-Trans-23-Dehydroacyl-CoA-atom50" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond52" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom49 Long-Chain-Trans-23-Dehydroacyl-CoA-atom54" order="2"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond53" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom50 Long-Chain-Trans-23-Dehydroacyl-CoA-atom51" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond54" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom51 Long-Chain-Trans-23-Dehydroacyl-CoA-atom52" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond55" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom52 Long-Chain-Trans-23-Dehydroacyl-CoA-atom53" order="1"/> <bond id="Long-Chain-Trans-23-Dehydroacyl-CoA-bond56" atomRefs="Long-Chain-Trans-23-Dehydroacyl-CoA-atom53 Long-Chain-Trans-23-Dehydroacyl-CoA-atom4" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])C=CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(OC(C(C1OP([O-])(=O)[O-])O)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O</string> </molecule> </cml>
<atom id="AGMATHINE-atom1" elementType="N" x2="-1074.0" y2="-2509.0"/> <atom id="AGMATHINE-atom2" elementType="N" x2="2509.0" y2="-2094.0" formalCharge="1"/> <atom id="AGMATHINE-atom3" elementType="C" x2="352.0" y2="-2509.0"/> <atom id="AGMATHINE-atom4" elementType="N" x2="-2517.0" y2="-2517.0" formalCharge="1"/> <atom id="AGMATHINE-atom5" elementType="C" x2="-361.0" y2="-2094.0"/> <atom id="AGMATHINE-atom6" elementType="C" x2="1074.0" y2="-2094.0"/> <atom id="AGMATHINE-atom7" elementType="C" x2="1787.0" y2="-2509.0"/> <atom id="AGMATHINE-atom8" elementType="C" x2="-1795.0" y2="-2094.0"/> <atom id="AGMATHINE-atom9" elementType="N" x2="-1795.0" y2="-1265.0"/> <bond id="AGMATHINE-bond1" atomRefs="AGMATHINE-atom9 AGMATHINE-atom8" order="1"/> <bond id="AGMATHINE-bond2" atomRefs="AGMATHINE-atom7 AGMATHINE-atom6" order="1"/> <bond id="AGMATHINE-bond3" atomRefs="AGMATHINE-atom6 AGMATHINE-atom3" order="1"/> <bond id="AGMATHINE-bond4" atomRefs="AGMATHINE-atom5 AGMATHINE-atom1" order="1"/> <bond id="AGMATHINE-bond5" atomRefs="AGMATHINE-atom4 AGMATHINE-atom8" order="2"/> <bond id="AGMATHINE-bond6" atomRefs="AGMATHINE-atom3 AGMATHINE-atom5" order="1"/> <bond id="AGMATHINE-bond7" atomRefs="AGMATHINE-atom2 AGMATHINE-atom7" order="1"/> <bond id="AGMATHINE-bond8" atomRefs="AGMATHINE-atom1 AGMATHINE-atom8" order="1"/> <formula concise="H 16 C 5 N 4"/> 132.208 C(CCC[N+])NC(=[N+])N guanidine, (4-aminobutyl)-
<cml> <molecule id="Protein-Dithiols" title="a protein dithiol" formalCharge="0" dictRef="dictProtein-Dithiols"> <atomArray> <atom id="Protein-Dithiols-atom1" elementType="S" x2="-4437.0" y2="581.0"/> <atom id="Protein-Dithiols-atom2" elementType="S" x2="-2787.0" y2="581.0"/> <atom id="Protein-Dithiols-atom3" elementType="R1" x2="-4437.0" y2="1406.0"/> <atom id="Protein-Dithiols-atom4" elementType="Protein" x2="-5262.0" y2="1406.0"/> <atom id="Protein-Dithiols-atom5" elementType="Protein" x2="-1962.0" y2="1406.0"/> <atom id="Protein-Dithiols-atom6" elementType="R2" x2="-3612.0" y2="1406.0"/> <atom id="Protein-Dithiols-atom7" elementType="R3" x2="-2787.0" y2="1406.0"/> </atomArray> <bondArray> <bond id="Protein-Dithiols-bond1" atomRefs="Protein-Dithiols-atom7 Protein-Dithiols-atom5" order="1"/> <bond id="Protein-Dithiols-bond2" atomRefs="Protein-Dithiols-atom3 Protein-Dithiols-atom4" order="1"/> <bond id="Protein-Dithiols-bond3" atomRefs="Protein-Dithiols-atom3 Protein-Dithiols-atom6" order="1"/> <bond id="Protein-Dithiols-bond4" atomRefs="Protein-Dithiols-atom6 Protein-Dithiols-atom7" order="1"/> <bond id="Protein-Dithiols-bond5" atomRefs="Protein-Dithiols-atom3 Protein-Dithiols-atom1" order="1"/> <bond id="Protein-Dithiols-bond6" atomRefs="Protein-Dithiols-atom7 Protein-Dithiols-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">S[R1]([R2][R3](S)[Protein])[Protein]</string> </molecule> </cml>
<cml> <molecule id="L-PHOSPHATIDATE" title="a 1,2-diacyl-sn-glycerol-3-phosphate" formalCharge="-2" dictRef="dictL-PHOSPHATIDATE"> <atomArray> <atom id="L-PHOSPHATIDATE-atom1" elementType="O" x2="3483.0" y2="-5161.0"/> <atom id="L-PHOSPHATIDATE-atom2" elementType="C" x2="4198.0" y2="-4748.0"/> <atom id="L-PHOSPHATIDATE-atom3" elementType="C" x2="4912.0" y2="-5161.0"/> <atom id="L-PHOSPHATIDATE-atom4" elementType="O" x2="5627.0" y2="-4748.0"/> <atom id="L-PHOSPHATIDATE-atom5" elementType="C" x2="4912.0" y2="-5986.0"/> <atom id="L-PHOSPHATIDATE-atom6" elementType="C" x2="6341.0" y2="-5161.0"/> <atom id="L-PHOSPHATIDATE-atom7" elementType="O" x2="6341.0" y2="-5986.0"/> <atom id="L-PHOSPHATIDATE-atom8" elementType="C" x2="2769.0" y2="-4748.0"/> <atom id="L-PHOSPHATIDATE-atom9" elementType="R1" x2="2054.0" y2="-5161.0"/> <atom id="L-PHOSPHATIDATE-atom10" elementType="O" x2="2769.0" y2="-3924.0"/> <atom id="L-PHOSPHATIDATE-atom11" elementType="O" x2="4198.0" y2="-6398.0"/> <atom id="L-PHOSPHATIDATE-atom12" elementType="P" x2="4198.0" y2="-7224.0"/> <atom id="L-PHOSPHATIDATE-atom13" elementType="O" x2="3369.0" y2="-7219.0" formalCharge="-1"/> <atom id="L-PHOSPHATIDATE-atom14" elementType="O" x2="5019.0" y2="-7219.0"/> <atom id="L-PHOSPHATIDATE-atom15" elementType="O" x2="4183.0" y2="-8071.0" formalCharge="-1"/> <atom id="L-PHOSPHATIDATE-atom16" elementType="R2" x2="7056.0" y2="-4748.0"/> </atomArray> <bondArray> <bond id="L-PHOSPHATIDATE-bond1" atomRefs="L-PHOSPHATIDATE-atom1 L-PHOSPHATIDATE-atom2" order="1"/> <bond id="L-PHOSPHATIDATE-bond2" atomRefs="L-PHOSPHATIDATE-atom2 L-PHOSPHATIDATE-atom3" order="1"/> <bond id="L-PHOSPHATIDATE-bond3" atomRefs="L-PHOSPHATIDATE-atom3 L-PHOSPHATIDATE-atom4" order="1"/> <bond id="L-PHOSPHATIDATE-bond4" atomRefs="L-PHOSPHATIDATE-atom3 L-PHOSPHATIDATE-atom5" order="1"/> <bond id="L-PHOSPHATIDATE-bond5" atomRefs="L-PHOSPHATIDATE-atom4 L-PHOSPHATIDATE-atom6" order="1"/> <bond id="L-PHOSPHATIDATE-bond6" atomRefs="L-PHOSPHATIDATE-atom6 L-PHOSPHATIDATE-atom16" order="1"/> <bond id="L-PHOSPHATIDATE-bond7" atomRefs="L-PHOSPHATIDATE-atom6 L-PHOSPHATIDATE-atom7" order="2"/> <bond id="L-PHOSPHATIDATE-bond8" atomRefs="L-PHOSPHATIDATE-atom1 L-PHOSPHATIDATE-atom8" order="1"/> <bond id="L-PHOSPHATIDATE-bond9" atomRefs="L-PHOSPHATIDATE-atom8 L-PHOSPHATIDATE-atom9" order="1"/> <bond id="L-PHOSPHATIDATE-bond10" atomRefs="L-PHOSPHATIDATE-atom8 L-PHOSPHATIDATE-atom10" order="2"/> <bond id="L-PHOSPHATIDATE-bond11" atomRefs="L-PHOSPHATIDATE-atom5 L-PHOSPHATIDATE-atom11" order="1"/> <bond id="L-PHOSPHATIDATE-bond12" atomRefs="L-PHOSPHATIDATE-atom11 L-PHOSPHATIDATE-atom12" order="1"/> <bond id="L-PHOSPHATIDATE-bond13" atomRefs="L-PHOSPHATIDATE-atom12 L-PHOSPHATIDATE-atom13" order="1"/> <bond id="L-PHOSPHATIDATE-bond14" atomRefs="L-PHOSPHATIDATE-atom12 L-PHOSPHATIDATE-atom14" order="2"/> <bond id="L-PHOSPHATIDATE-bond15" atomRefs="L-PHOSPHATIDATE-atom12 L-PHOSPHATIDATE-atom15" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP([O-])(=O)[O-])C(OC(=O)[R2])COC(=O)[R1]</string> </molecule> </cml>
<atom id="DEOXY-RIBOSE-5P-atom1" elementType="O" x2="-8268.0" y2="-10845.0" formalCharge="-1"/> <atom id="DEOXY-RIBOSE-5P-atom2" elementType="O" x2="-8268.0" y2="-25101.0"/> <atom id="DEOXY-RIBOSE-5P-atom3" elementType="P" x2="-8268.0" y2="-18093.0"/> <atom id="DEOXY-RIBOSE-5P-atom4" elementType="O" x2="-2278.0" y2="-18093.0"/> <atom id="DEOXY-RIBOSE-5P-atom5" elementType="O" x2="-15217.0" y2="-18093.0" formalCharge="-1"/> <atom id="DEOXY-RIBOSE-5P-atom6" elementType="C" x2="8992.0" y2="-6823.0"/> <atom id="DEOXY-RIBOSE-5P-atom7" elementType="O" x2="15667.0" y2="-11673.0"/> <atom id="DEOXY-RIBOSE-5P-atom8" elementType="C" x2="22341.0" y2="-6823.0"/> <atom id="DEOXY-RIBOSE-5P-atom9" elementType="C" x2="19792.0" y2="1023.0"/> <atom id="DEOXY-RIBOSE-5P-atom10" elementType="C" x2="11542.0" y2="1023.0"/> <atom id="DEOXY-RIBOSE-5P-atom11" elementType="O" x2="30310.0" y2="-8958.0"/> <atom id="DEOXY-RIBOSE-5P-atom12" elementType="O" x2="5708.0" y2="6856.0"/> <atom id="DEOXY-RIBOSE-5P-atom13" elementType="C" x2="1847.0" y2="-10948.0"/> <bond id="DEOXY-RIBOSE-5P-bond1" atomRefs="DEOXY-RIBOSE-5P-atom5 DEOXY-RIBOSE-5P-atom3" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond2" atomRefs="DEOXY-RIBOSE-5P-atom3 DEOXY-RIBOSE-5P-atom4" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond3" atomRefs="DEOXY-RIBOSE-5P-atom2 DEOXY-RIBOSE-5P-atom3" order="2"/> <bond id="DEOXY-RIBOSE-5P-bond4" atomRefs="DEOXY-RIBOSE-5P-atom1 DEOXY-RIBOSE-5P-atom3" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond5" atomRefs="DEOXY-RIBOSE-5P-atom10 DEOXY-RIBOSE-5P-atom6" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond6" atomRefs="DEOXY-RIBOSE-5P-atom7 DEOXY-RIBOSE-5P-atom6" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond7" atomRefs="DEOXY-RIBOSE-5P-atom7 DEOXY-RIBOSE-5P-atom8" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond8" atomRefs="DEOXY-RIBOSE-5P-atom8 DEOXY-RIBOSE-5P-atom9" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond9" atomRefs="DEOXY-RIBOSE-5P-atom9 DEOXY-RIBOSE-5P-atom10" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond10" atomRefs="DEOXY-RIBOSE-5P-atom8 DEOXY-RIBOSE-5P-atom11" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond11" atomRefs="DEOXY-RIBOSE-5P-atom10 DEOXY-RIBOSE-5P-atom12" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond12" atomRefs="DEOXY-RIBOSE-5P-atom6 DEOXY-RIBOSE-5P-atom13" order="1"/> <bond id="DEOXY-RIBOSE-5P-bond13" atomRefs="DEOXY-RIBOSE-5P-atom13 DEOXY-RIBOSE-5P-atom4" order="1"/> <formula concise="H 9 C 5 P 1 O 7"/> 212.096 C(OP([O-])(=O)[O-])C1(OC(O)CC(O)1)
<atom id="Poly-ADP-Riboses-atom1" elementType="O" x2="496330.0" y2="172590.0"/> <atom id="Poly-ADP-Riboses-atom2" elementType="C" x2="447450.0" y2="106250.0"/> <atom id="Poly-ADP-Riboses-atom3" elementType="C" x2="-235590.0" y2="101300.0"/> <atom id="Poly-ADP-Riboses-atom4" elementType="C" x2="-210090.0" y2="22840.0"/> <atom id="Poly-ADP-Riboses-atom5" elementType="O" x2="-276840.0" y2="-25660.0"/> <atom id="Poly-ADP-Riboses-atom6" elementType="C" x2="-343580.0" y2="22840.0"/> <atom id="Poly-ADP-Riboses-atom7" elementType="C" x2="-318090.0" y2="101300.0"/> <atom id="Poly-ADP-Riboses-atom8" elementType="C" x2="-131090.0" y2="910.0"/> <atom id="Poly-ADP-Riboses-atom9" elementType="O" x2="-360260.0" y2="172340.0"/> <atom id="Poly-ADP-Riboses-atom10" elementType="O" x2="-214970.0" y2="180590.0"/> <atom id="Poly-ADP-Riboses-atom11" elementType="O" x2="-110000.0" y2="-78840.0"/> <atom id="Poly-ADP-Riboses-atom12" elementType="P" x2="-27500.0" y2="-78840.0"/> <atom id="Poly-ADP-Riboses-atom13" elementType="O" x2="-27960.0" y2="3660.0"/> <atom id="Poly-ADP-Riboses-atom14" elementType="O" x2="-27960.0" y2="-161340.0" formalCharge="-1"/> <atom id="Poly-ADP-Riboses-atom15" elementType="O" x2="55000.0" y2="-78840.0"/> <atom id="Poly-ADP-Riboses-atom16" elementType="P" x2="137500.0" y2="-78840.0"/> <atom id="Poly-ADP-Riboses-atom17" elementType="O" x2="137040.0" y2="-161340.0" formalCharge="-1"/> <atom id="Poly-ADP-Riboses-atom18" elementType="O" x2="137040.0" y2="3660.0"/> <atom id="Poly-ADP-Riboses-atom19" elementType="O" x2="220000.0" y2="-78840.0"/> <atom id="Poly-ADP-Riboses-atom20" elementType="C" x2="473290.0" y2="27410.0"/> <atom id="Poly-ADP-Riboses-atom21" elementType="O" x2="406540.0" y2="-21090.0"/> <atom id="Poly-ADP-Riboses-atom22" elementType="C" x2="339810.0" y2="27410.0"/> <atom id="Poly-ADP-Riboses-atom23" elementType="C" x2="365290.0" y2="105880.0"/> <atom id="Poly-ADP-Riboses-atom24" elementType="O" x2="323130.0" y2="176920.0"/> <atom id="Poly-ADP-Riboses-atom25" elementType="C" x2="259880.0" y2="5500.0"/> <atom id="Poly-ADP-Riboses-atom26" elementType="N" x2="-719900.0" y2="-221150.0"/> <atom id="Poly-ADP-Riboses-atom27" elementType="C" x2="-719900.0" y2="-138650.0"/> <atom id="Poly-ADP-Riboses-atom28" elementType="N" x2="-648450.0" y2="-97390.0"/> <atom id="Poly-ADP-Riboses-atom29" elementType="C" x2="-648450.0" y2="-262400.0"/> <atom id="Poly-ADP-Riboses-atom30" elementType="N" x2="-498570.0" y2="-246160.0"/> <atom id="Poly-ADP-Riboses-atom31" elementType="C" x2="-577010.0" y2="-221150.0"/> <atom id="Poly-ADP-Riboses-atom32" elementType="C" x2="-577350.0" y2="-138760.0"/> <atom id="Poly-ADP-Riboses-atom33" elementType="N" x2="-499020.0" y2="-113100.0"/> <atom id="Poly-ADP-Riboses-atom34" elementType="C" x2="-450540.0" y2="-179740.0"/> <atom id="Poly-ADP-Riboses-atom35" elementType="N" x2="-649320.0" y2="-344900.0"/> <atom id="Poly-ADP-Riboses-atom36" elementType="O" x2="1215930.0" y2="-203290.0"/> <atom id="Poly-ADP-Riboses-atom37" elementType="C" x2="1167050.0" y2="-269630.0"/> <atom id="Poly-ADP-Riboses-atom38" elementType="C" x2="484010.0" y2="-274580.0"/> <atom id="Poly-ADP-Riboses-atom39" elementType="C" x2="509510.0" y2="-353040.0"/> <atom id="Poly-ADP-Riboses-atom40" elementType="O" x2="442760.0" y2="-401540.0"/> <atom id="Poly-ADP-Riboses-atom41" elementType="C" x2="376020.0" y2="-353040.0"/> <atom id="Poly-ADP-Riboses-atom42" elementType="C" x2="401510.0" y2="-274580.0"/> <atom id="Poly-ADP-Riboses-atom43" elementType="C" x2="588510.0" y2="-374970.0"/> <atom id="Poly-ADP-Riboses-atom44" elementType="N" x2="304340.0" y2="-394670.0"/> <atom id="Poly-ADP-Riboses-atom45" elementType="O" x2="359340.0" y2="-203540.0"/> <atom id="Poly-ADP-Riboses-atom46" elementType="O" x2="504630.0" y2="-195290.0"/> <atom id="Poly-ADP-Riboses-atom47" elementType="O" x2="609600.0" y2="-454720.0"/> <atom id="Poly-ADP-Riboses-atom48" elementType="P" x2="692100.0" y2="-454720.0"/> <atom id="Poly-ADP-Riboses-atom49" elementType="O" x2="691640.0" y2="-372220.0"/> <atom id="Poly-ADP-Riboses-atom50" elementType="O" x2="691640.0" y2="-537220.0" formalCharge="-1"/> <atom id="Poly-ADP-Riboses-atom51" elementType="O" x2="774600.0" y2="-454720.0"/> <atom id="Poly-ADP-Riboses-atom52" elementType="P" x2="857100.0" y2="-454720.0"/> <atom id="Poly-ADP-Riboses-atom53" elementType="O" x2="856640.0" y2="-537220.0" formalCharge="-1"/> <atom id="Poly-ADP-Riboses-atom54" elementType="O" x2="856640.0" y2="-372220.0"/> <atom id="Poly-ADP-Riboses-atom55" elementType="O" x2="939600.0" y2="-454720.0"/> <atom id="Poly-ADP-Riboses-atom56" elementType="C" x2="1192890.0" y2="-348470.0"/> <atom id="Poly-ADP-Riboses-atom57" elementType="O" x2="1126140.0" y2="-396970.0"/> <atom id="Poly-ADP-Riboses-atom58" elementType="C" x2="1059410.0" y2="-348470.0"/> <atom id="Poly-ADP-Riboses-atom59" elementType="C" x2="1084890.0" y2="-270000.0"/> <atom id="Poly-ADP-Riboses-atom60" elementType="O" x2="1042730.0" y2="-198960.0"/> <atom id="Poly-ADP-Riboses-atom61" elementType="C" x2="979480.0" y2="-370380.0"/> <atom id="Poly-ADP-Riboses-atom62" elementType="N" x2="83460.0" y2="-502720.0"/> <atom id="Poly-ADP-Riboses-atom63" elementType="C" x2="83460.0" y2="-420220.0"/> <atom id="Poly-ADP-Riboses-atom64" elementType="N" x2="154910.0" y2="-378960.0"/> <atom id="Poly-ADP-Riboses-atom65" elementType="C" x2="154910.0" y2="-543970.0"/> <atom id="Poly-ADP-Riboses-atom66" elementType="N" x2="304790.0" y2="-527730.0"/> <atom id="Poly-ADP-Riboses-atom67" elementType="C" x2="226350.0" y2="-502720.0"/> <atom id="Poly-ADP-Riboses-atom68" elementType="C" x2="226010.0" y2="-420330.0"/> <atom id="Poly-ADP-Riboses-atom69" elementType="C" x2="352820.0" y2="-461310.0"/> <atom id="Poly-ADP-Riboses-atom70" elementType="N" x2="154040.0" y2="-626470.0"/> <atom id="Poly-ADP-Riboses-atom71" elementType="O" x2="1264340.0" y2="-389720.0"/> <bond id="Poly-ADP-Riboses-bond1" atomRefs="Poly-ADP-Riboses-atom19 Poly-ADP-Riboses-atom25" order="1"/> <bond id="Poly-ADP-Riboses-bond2" atomRefs="Poly-ADP-Riboses-atom22 Poly-ADP-Riboses-atom25" order="1"/> <bond id="Poly-ADP-Riboses-bond3" atomRefs="Poly-ADP-Riboses-atom23 Poly-ADP-Riboses-atom24" order="1"/> <bond id="Poly-ADP-Riboses-bond4" atomRefs="Poly-ADP-Riboses-atom4 Poly-ADP-Riboses-atom8" order="1"/> <bond id="Poly-ADP-Riboses-bond5" atomRefs="Poly-ADP-Riboses-atom23 Poly-ADP-Riboses-atom2" order="1"/> <bond id="Poly-ADP-Riboses-bond6" atomRefs="Poly-ADP-Riboses-atom22 Poly-ADP-Riboses-atom23" order="1"/> <bond id="Poly-ADP-Riboses-bond7" atomRefs="Poly-ADP-Riboses-atom21 Poly-ADP-Riboses-atom22" order="1"/> <bond id="Poly-ADP-Riboses-bond8" atomRefs="Poly-ADP-Riboses-atom20 Poly-ADP-Riboses-atom21" order="1"/> <bond id="Poly-ADP-Riboses-bond9" atomRefs="Poly-ADP-Riboses-atom2 Poly-ADP-Riboses-atom20" order="1"/> <bond id="Poly-ADP-Riboses-bond10" atomRefs="Poly-ADP-Riboses-atom7 Poly-ADP-Riboses-atom3" order="1"/> <bond id="Poly-ADP-Riboses-bond11" atomRefs="Poly-ADP-Riboses-atom6 Poly-ADP-Riboses-atom7" order="1"/> <bond id="Poly-ADP-Riboses-bond12" atomRefs="Poly-ADP-Riboses-atom5 Poly-ADP-Riboses-atom6" order="1"/> <bond id="Poly-ADP-Riboses-bond13" atomRefs="Poly-ADP-Riboses-atom4 Poly-ADP-Riboses-atom5" order="1"/> <bond id="Poly-ADP-Riboses-bond14" atomRefs="Poly-ADP-Riboses-atom16 Poly-ADP-Riboses-atom19" order="1"/> <bond id="Poly-ADP-Riboses-bond15" atomRefs="Poly-ADP-Riboses-atom3 Poly-ADP-Riboses-atom4" order="1"/> <bond id="Poly-ADP-Riboses-bond16" atomRefs="Poly-ADP-Riboses-atom16 Poly-ADP-Riboses-atom18" order="2"/> <bond id="Poly-ADP-Riboses-bond17" atomRefs="Poly-ADP-Riboses-atom16 Poly-ADP-Riboses-atom17" order="1"/> <bond id="Poly-ADP-Riboses-bond18" atomRefs="Poly-ADP-Riboses-atom15 Poly-ADP-Riboses-atom16" order="1"/> <bond id="Poly-ADP-Riboses-bond19" atomRefs="Poly-ADP-Riboses-atom12 Poly-ADP-Riboses-atom15" order="1"/> <bond id="Poly-ADP-Riboses-bond20" atomRefs="Poly-ADP-Riboses-atom12 Poly-ADP-Riboses-atom14" order="1"/> <bond id="Poly-ADP-Riboses-bond21" atomRefs="Poly-ADP-Riboses-atom12 Poly-ADP-Riboses-atom13" order="2"/> <bond id="Poly-ADP-Riboses-bond22" atomRefs="Poly-ADP-Riboses-atom11 Poly-ADP-Riboses-atom12" order="1"/> <bond id="Poly-ADP-Riboses-bond23" atomRefs="Poly-ADP-Riboses-atom8 Poly-ADP-Riboses-atom11" order="1"/> <bond id="Poly-ADP-Riboses-bond24" atomRefs="Poly-ADP-Riboses-atom3 Poly-ADP-Riboses-atom10" order="1"/> <bond id="Poly-ADP-Riboses-bond25" atomRefs="Poly-ADP-Riboses-atom7 Poly-ADP-Riboses-atom9" order="1"/> <bond id="Poly-ADP-Riboses-bond26" atomRefs="Poly-ADP-Riboses-atom2 Poly-ADP-Riboses-atom1" order="1"/> <bond id="Poly-ADP-Riboses-bond27" atomRefs="Poly-ADP-Riboses-atom30 Poly-ADP-Riboses-atom31" order="1"/> <bond id="Poly-ADP-Riboses-bond28" atomRefs="Poly-ADP-Riboses-atom31 Poly-ADP-Riboses-atom29" order="2"/> <bond id="Poly-ADP-Riboses-bond29" atomRefs="Poly-ADP-Riboses-atom28 Poly-ADP-Riboses-atom32" order="2"/> <bond id="Poly-ADP-Riboses-bond30" atomRefs="Poly-ADP-Riboses-atom27 Poly-ADP-Riboses-atom28" order="1"/> <bond id="Poly-ADP-Riboses-bond31" atomRefs="Poly-ADP-Riboses-atom26 Poly-ADP-Riboses-atom27" order="2"/> <bond id="Poly-ADP-Riboses-bond32" atomRefs="Poly-ADP-Riboses-atom31 Poly-ADP-Riboses-atom32" order="1"/> <bond id="Poly-ADP-Riboses-bond33" atomRefs="Poly-ADP-Riboses-atom29 Poly-ADP-Riboses-atom35" order="1"/> <bond id="Poly-ADP-Riboses-bond34" atomRefs="Poly-ADP-Riboses-atom29 Poly-ADP-Riboses-atom26" order="1"/> <bond id="Poly-ADP-Riboses-bond35" atomRefs="Poly-ADP-Riboses-atom34 Poly-ADP-Riboses-atom30" order="2"/> <bond id="Poly-ADP-Riboses-bond36" atomRefs="Poly-ADP-Riboses-atom33 Poly-ADP-Riboses-atom34" order="1"/> <bond id="Poly-ADP-Riboses-bond37" atomRefs="Poly-ADP-Riboses-atom32 Poly-ADP-Riboses-atom33" order="1"/> <bond id="Poly-ADP-Riboses-bond38" atomRefs="Poly-ADP-Riboses-atom6 Poly-ADP-Riboses-atom33" order="1"/> <bond id="Poly-ADP-Riboses-bond39" atomRefs="Poly-ADP-Riboses-atom55 Poly-ADP-Riboses-atom61" order="1"/> <bond id="Poly-ADP-Riboses-bond40" atomRefs="Poly-ADP-Riboses-atom58 Poly-ADP-Riboses-atom61" order="1"/> <bond id="Poly-ADP-Riboses-bond41" atomRefs="Poly-ADP-Riboses-atom41 Poly-ADP-Riboses-atom44" order="1"/> <bond id="Poly-ADP-Riboses-bond42" atomRefs="Poly-ADP-Riboses-atom59 Poly-ADP-Riboses-atom60" order="1"/> <bond id="Poly-ADP-Riboses-bond43" atomRefs="Poly-ADP-Riboses-atom39 Poly-ADP-Riboses-atom43" order="1"/> <bond id="Poly-ADP-Riboses-bond44" atomRefs="Poly-ADP-Riboses-atom59 Poly-ADP-Riboses-atom37" order="1"/> <bond id="Poly-ADP-Riboses-bond45" atomRefs="Poly-ADP-Riboses-atom58 Poly-ADP-Riboses-atom59" order="1"/> <bond id="Poly-ADP-Riboses-bond46" atomRefs="Poly-ADP-Riboses-atom57 Poly-ADP-Riboses-atom58" order="1"/> <bond id="Poly-ADP-Riboses-bond47" atomRefs="Poly-ADP-Riboses-atom56 Poly-ADP-Riboses-atom57" order="1"/> <bond id="Poly-ADP-Riboses-bond48" atomRefs="Poly-ADP-Riboses-atom37 Poly-ADP-Riboses-atom56" order="1"/> <bond id="Poly-ADP-Riboses-bond49" atomRefs="Poly-ADP-Riboses-atom42 Poly-ADP-Riboses-atom38" order="1"/> <bond id="Poly-ADP-Riboses-bond50" atomRefs="Poly-ADP-Riboses-atom41 Poly-ADP-Riboses-atom42" order="1"/> <bond id="Poly-ADP-Riboses-bond51" atomRefs="Poly-ADP-Riboses-atom40 Poly-ADP-Riboses-atom41" order="1"/> <bond id="Poly-ADP-Riboses-bond52" atomRefs="Poly-ADP-Riboses-atom39 Poly-ADP-Riboses-atom40" order="1"/> <bond id="Poly-ADP-Riboses-bond53" atomRefs="Poly-ADP-Riboses-atom52 Poly-ADP-Riboses-atom55" order="1"/> <bond id="Poly-ADP-Riboses-bond54" atomRefs="Poly-ADP-Riboses-atom38 Poly-ADP-Riboses-atom39" order="1"/> <bond id="Poly-ADP-Riboses-bond55" atomRefs="Poly-ADP-Riboses-atom52 Poly-ADP-Riboses-atom54" order="2"/> <bond id="Poly-ADP-Riboses-bond56" atomRefs="Poly-ADP-Riboses-atom52 Poly-ADP-Riboses-atom53" order="1"/> <bond id="Poly-ADP-Riboses-bond57" atomRefs="Poly-ADP-Riboses-atom51 Poly-ADP-Riboses-atom52" order="1"/> <bond id="Poly-ADP-Riboses-bond58" atomRefs="Poly-ADP-Riboses-atom48 Poly-ADP-Riboses-atom51" order="1"/> <bond id="Poly-ADP-Riboses-bond59" atomRefs="Poly-ADP-Riboses-atom48 Poly-ADP-Riboses-atom50" order="1"/> <bond id="Poly-ADP-Riboses-bond60" atomRefs="Poly-ADP-Riboses-atom48 Poly-ADP-Riboses-atom49" order="2"/> <bond id="Poly-ADP-Riboses-bond61" atomRefs="Poly-ADP-Riboses-atom47 Poly-ADP-Riboses-atom48" order="1"/> <bond id="Poly-ADP-Riboses-bond62" atomRefs="Poly-ADP-Riboses-atom43 Poly-ADP-Riboses-atom47" order="1"/> <bond id="Poly-ADP-Riboses-bond63" atomRefs="Poly-ADP-Riboses-atom38 Poly-ADP-Riboses-atom46" order="1"/> <bond id="Poly-ADP-Riboses-bond64" atomRefs="Poly-ADP-Riboses-atom42 Poly-ADP-Riboses-atom45" order="1"/> <bond id="Poly-ADP-Riboses-bond65" atomRefs="Poly-ADP-Riboses-atom37 Poly-ADP-Riboses-atom36" order="1"/> <bond id="Poly-ADP-Riboses-bond66" atomRefs="Poly-ADP-Riboses-atom20 Poly-ADP-Riboses-atom46" order="1"/> <bond id="Poly-ADP-Riboses-bond67" atomRefs="Poly-ADP-Riboses-atom44 Poly-ADP-Riboses-atom69" order="1"/> <bond id="Poly-ADP-Riboses-bond68" atomRefs="Poly-ADP-Riboses-atom68 Poly-ADP-Riboses-atom44" order="1"/> <bond id="Poly-ADP-Riboses-bond69" atomRefs="Poly-ADP-Riboses-atom66 Poly-ADP-Riboses-atom67" order="1"/> <bond id="Poly-ADP-Riboses-bond70" atomRefs="Poly-ADP-Riboses-atom67 Poly-ADP-Riboses-atom65" order="2"/> <bond id="Poly-ADP-Riboses-bond71" atomRefs="Poly-ADP-Riboses-atom64 Poly-ADP-Riboses-atom68" order="2"/> <bond id="Poly-ADP-Riboses-bond72" atomRefs="Poly-ADP-Riboses-atom63 Poly-ADP-Riboses-atom64" order="1"/> <bond id="Poly-ADP-Riboses-bond73" atomRefs="Poly-ADP-Riboses-atom62 Poly-ADP-Riboses-atom63" order="2"/> <bond id="Poly-ADP-Riboses-bond74" atomRefs="Poly-ADP-Riboses-atom67 Poly-ADP-Riboses-atom68" order="1"/> <bond id="Poly-ADP-Riboses-bond75" atomRefs="Poly-ADP-Riboses-atom65 Poly-ADP-Riboses-atom70" order="1"/> <bond id="Poly-ADP-Riboses-bond76" atomRefs="Poly-ADP-Riboses-atom65 Poly-ADP-Riboses-atom62" order="1"/> <bond id="Poly-ADP-Riboses-bond77" atomRefs="Poly-ADP-Riboses-atom69 Poly-ADP-Riboses-atom66" order="2"/> <bond id="Poly-ADP-Riboses-bond78" atomRefs="Poly-ADP-Riboses-atom56 Poly-ADP-Riboses-atom71" order="1"/> <formula concise="H 40 N 10 P 4 C 30 O 27"/> 1096.592 C(OP(=O)([O-])OP([O-])(=O)OCC5(OC(OC1(C(OC(C(O)1)N3(C2(C(=C(N=CN=2)N)N=C3)))COP(=O)([O-])OP([O-])(=O)OCC4(OC(O)C(O)C4O)))C(O)C5O))C8(C(O)C(O)C(N7(C6(C(=C(N=CN=6)N)N=C7)))O8)
<cml> <molecule id="CPD-8624" title="peptidylproline (omega = 180)" formalCharge="0" dictRef="dictCPD-8624"> <atomArray> <atom id="CPD-8624-atom1" elementType="C" x2="2950.0" y2="15270.0"/> <atom id="CPD-8624-atom2" elementType="N" x2="-63800.0" y2="63760.0"/> <atom id="CPD-8624-atom3" elementType="C" x2="-38300.0" y2="142220.0"/> <atom id="CPD-8624-atom4" elementType="C" x2="44200.0" y2="142220.0"/> <atom id="CPD-8624-atom5" elementType="C" x2="69690.0" y2="63760.0"/> <atom id="CPD-8624-atom6" elementType="C" x2="-135240.0" y2="22510.0"/> <atom id="CPD-8624-atom7" elementType="Protein" x2="-206690.0" y2="63760.0"/> <atom id="CPD-8624-atom8" elementType="O" x2="-135240.0" y2="-59990.0"/> <atom id="CPD-8624-atom9" elementType="C" x2="2950.0" y2="-67230.0"/> <atom id="CPD-8624-atom10" elementType="O" x2="-55390.0" y2="-125570.0"/> <atom id="CPD-8624-atom11" elementType="N" x2="74390.0" y2="-108480.0"/> <atom id="CPD-8624-atom12" elementType="Protein" x2="74390.0" y2="-190980.0"/> </atomArray> <bondArray> <bond id="CPD-8624-bond1" atomRefs="CPD-8624-atom1 CPD-8624-atom2" order="1"/> <bond id="CPD-8624-bond2" atomRefs="CPD-8624-atom2 CPD-8624-atom3" order="1"/> <bond id="CPD-8624-bond3" atomRefs="CPD-8624-atom3 CPD-8624-atom4" order="1"/> <bond id="CPD-8624-bond4" atomRefs="CPD-8624-atom4 CPD-8624-atom5" order="1"/> <bond id="CPD-8624-bond5" atomRefs="CPD-8624-atom1 CPD-8624-atom5" order="1"/> <bond id="CPD-8624-bond6" atomRefs="CPD-8624-atom2 CPD-8624-atom6" order="1"/> <bond id="CPD-8624-bond7" atomRefs="CPD-8624-atom6 CPD-8624-atom7" order="1"/> <bond id="CPD-8624-bond8" atomRefs="CPD-8624-atom6 CPD-8624-atom8" order="2"/> <bond id="CPD-8624-bond9" atomRefs="CPD-8624-atom1 CPD-8624-atom9" order="1"/> <bond id="CPD-8624-bond10" atomRefs="CPD-8624-atom9 CPD-8624-atom10" order="2"/> <bond id="CPD-8624-bond11" atomRefs="CPD-8624-atom9 CPD-8624-atom11" order="1"/> <bond id="CPD-8624-bond12" atomRefs="CPD-8624-atom11 CPD-8624-atom12" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([Protein])N1(CCCC(C(N[Protein])=O)1)</string> </molecule> </cml>
<atom id="ADT-atom1" elementType="C" x2="-2357.0" y2="-2062.0"/> <atom id="ADT-atom2" elementType="C" x2="-3072.0" y2="-1650.0"/> <atom id="ADT-atom3" elementType="C" x2="-3072.0" y2="-825.0"/> <atom id="ADT-atom4" elementType="N" x2="-2357.0" y2="-412.0" formalCharge="1"/> <atom id="ADT-atom5" elementType="C" x2="-1643.0" y2="-825.0"/> <atom id="ADT-atom6" elementType="S" x2="-1643.0" y2="-1650.0"/> <atom id="ADT-atom7" elementType="N" x2="-928.0" y2="-412.0"/> <bond id="ADT-bond1" atomRefs="ADT-atom1 ADT-atom2" order="1"/> <bond id="ADT-bond2" atomRefs="ADT-atom2 ADT-atom3" order="1"/> <bond id="ADT-bond3" atomRefs="ADT-atom3 ADT-atom4" order="1"/> <bond id="ADT-bond4" atomRefs="ADT-atom4 ADT-atom5" order="2"/> <bond id="ADT-bond5" atomRefs="ADT-atom5 ADT-atom6" order="1"/> <bond id="ADT-bond6" atomRefs="ADT-atom1 ADT-atom6" order="1"/> <bond id="ADT-bond7" atomRefs="ADT-atom5 ADT-atom7" order="1"/> <formula concise="H 9 S 1 N 2 C 4"/> 117.188 C1(SC(N)=[N+]CC1)
<atom id="GLN-atom1" elementType="C" x2="1405.0" y2="1029.0"/> <atom id="GLN-atom2" elementType="C" x2="1475.0" y2="985.0"/> <atom id="GLN-atom3" elementType="C" x2="1333.0" y2="990.0"/> <atom id="GLN-atom4" elementType="N" x2="1407.0" y2="1111.0" formalCharge="1"/> <atom id="GLN-atom5" elementType="C" x2="1548.0" y2="1024.0"/> <atom id="GLN-atom6" elementType="O" x2="1264.0" y2="1037.0" formalCharge="-1"/> <atom id="GLN-atom7" elementType="O" x2="1334.0" y2="908.0"/> <atom id="GLN-atom8" elementType="C" x2="1618.0" y2="981.0"/> <atom id="GLN-atom9" elementType="N" x2="1690.0" y2="1020.0"/> <atom id="GLN-atom10" elementType="O" x2="1619.0" y2="898.0"/> <bond id="GLN-bond1" atomRefs="GLN-atom1 GLN-atom2" order="1"/> <bond id="GLN-bond2" atomRefs="GLN-atom1 GLN-atom3" order="1"/> <bond id="GLN-bond3" atomRefs="GLN-atom1 GLN-atom4" order="1"/> <bond id="GLN-bond4" atomRefs="GLN-atom2 GLN-atom5" order="1"/> <bond id="GLN-bond5" atomRefs="GLN-atom3 GLN-atom6" order="1"/> <bond id="GLN-bond6" atomRefs="GLN-atom3 GLN-atom7" order="2"/> <bond id="GLN-bond7" atomRefs="GLN-atom5 GLN-atom8" order="1"/> <bond id="GLN-bond8" atomRefs="GLN-atom8 GLN-atom9" order="1"/> <bond id="GLN-bond9" atomRefs="GLN-atom8 GLN-atom10" order="2"/> <formula concise="H 10 O 3 N 2 C 5"/> 146.146 C(=O)([O-])C([N+])CCC(=O)N
<cml> <molecule id="PROT-CYS" title="a [protein]-L-cysteine" formalCharge="0" dictRef="dictPROT-CYS"> <atomArray> <atom id="PROT-CYS-atom1" elementType="C" x2="-1050.0" y2="-15800.0"/> <atom id="PROT-CYS-atom2" elementType="C" x2="-72140.0" y2="24220.0"/> <atom id="PROT-CYS-atom3" elementType="C" x2="72140.0" y2="24220.0"/> <atom id="PROT-CYS-atom4" elementType="N" x2="-1050.0" y2="-99000.0"/> <atom id="PROT-CYS-atom5" elementType="O" x2="-72140.0" y2="106720.0"/> <atom id="PROT-CYS-atom6" elementType="S" x2="130470.0" y2="-34110.0"/> <atom id="PROT-CYS-atom7" elementType="Protein" x2="57290.0" y2="-157330.0"/> <atom id="PROT-CYS-atom8" elementType="Protein" x2="-143580.0" y2="-17030.0"/> </atomArray> <bondArray> <bond id="PROT-CYS-bond1" atomRefs="PROT-CYS-atom1 PROT-CYS-atom4" order="1"/> <bond id="PROT-CYS-bond2" atomRefs="PROT-CYS-atom2 PROT-CYS-atom1" order="1"/> <bond id="PROT-CYS-bond3" atomRefs="PROT-CYS-atom3 PROT-CYS-atom1" order="1"/> <bond id="PROT-CYS-bond4" atomRefs="PROT-CYS-atom2 PROT-CYS-atom5" order="2"/> <bond id="PROT-CYS-bond5" atomRefs="PROT-CYS-atom3 PROT-CYS-atom6" order="1"/> <bond id="PROT-CYS-bond6" atomRefs="PROT-CYS-atom4 PROT-CYS-atom7" order="1"/> <bond id="PROT-CYS-bond7" atomRefs="PROT-CYS-atom2 PROT-CYS-atom8" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([Protein])(=O)C(CS)N[Protein]</string> </molecule> </cml>
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y2="-1784.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom11" elementType="O" x2="5190.0" y2="-5775.0" formalCharge="-1"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom12" elementType="O" x2="3540.0" y2="-5775.0" formalCharge="-1"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom13" elementType="O" x2="4365.0" y2="0.0" formalCharge="-1"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom14" elementType="O" x2="5190.0" y2="-825.0" formalCharge="-1"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom15" elementType="O" x2="2563.0" y2="-5269.0" formalCharge="-1"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom16" elementType="O" x2="1834.0" y2="-3789.0" formalCharge="-1"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom17" elementType="O" x2="1822.0" y2="-2819.0" formalCharge="-1"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom18" elementType="O" x2="5794.0" y2="-4125.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom19" elementType="O" x2="5794.0" y2="-2475.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom20" elementType="O" x2="4365.0" y2="-4950.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom21" elementType="O" x2="4365.0" y2="-1650.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom22" elementType="O" x2="2936.0" y2="-4125.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom23" elementType="O" x2="2936.0" y2="-2475.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom24" elementType="O" x2="1457.0" y2="-1747.0" formalCharge="-1"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom25" elementType="C" x2="5080.0" y2="-3712.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom26" elementType="C" x2="5080.0" y2="-2888.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom27" elementType="C" x2="4365.0" y2="-4125.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom28" elementType="C" x2="4365.0" y2="-2475.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom29" elementType="C" x2="3651.0" y2="-3712.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom30" elementType="C" x2="3651.0" y2="-2888.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom31" elementType="P" x2="6619.0" y2="-4110.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom32" elementType="P" x2="6549.0" y2="-2142.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom33" elementType="P" x2="4365.0" y2="-5775.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom34" elementType="P" x2="4365.0" y2="-825.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom35" elementType="P" x2="2213.0" y2="-4522.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom36" elementType="P" x2="2208.0" y2="-2089.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom37" elementType="P" x2="8006.0" y2="-1372.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom38" elementType="O" x2="8721.0" y2="-959.0"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom39" elementType="O" x2="8419.0" y2="-2086.0" formalCharge="-1"/> <atom id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom40" elementType="O" x2="7594.0" y2="-657.0"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond1" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom29 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom30" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond2" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom28 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom30" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond3" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom27 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom29" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond4" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom26 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom28" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond5" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom25 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom27" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond6" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom25 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom26" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond7" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom24 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom36" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond8" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom23 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom36" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond9" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom30 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom23" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond10" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom22 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom35" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond11" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom29 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom22" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond12" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom21 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom34" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond13" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom28 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom21" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond14" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom20 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom33" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond15" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom27 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom20" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond16" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom19 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom32" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond17" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom26 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom19" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond18" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom18 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom31" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond19" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom25 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom18" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond20" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom17 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom36" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond21" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom16 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom35" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond22" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom15 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom35" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond23" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom14 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom34" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond24" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom13 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom34" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond25" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom12 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom33" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond26" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom11 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom33" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond27" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom10 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom32" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond28" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom9 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom32" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond29" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom8 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom31" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond30" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom7 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom31" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond31" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom6 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom36" order="2"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond32" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom5 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom35" order="2"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond33" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom4 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom34" order="2"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond34" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom3 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom33" order="2"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond35" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom2 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom32" order="2"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond36" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom1 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom31" order="2"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond37" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom10 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom37" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond38" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom37 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom38" order="2"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond39" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom37 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom39" order="1"/> <bond id="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-bond40" atomRefs="5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom37 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P-atom40" order="1"/> <formula concise="H 7 P 7 C 6 O 27"/> 727.921 C1(OP(=O)([O-])[O-])(C(OP(=O)([O-])OP(O)([O-])=O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1)
<atom id="PQQ-atom1" elementType="O" x2="-349.0" y2="-1661.0"/> <atom id="PQQ-atom2" elementType="O" x2="2526.0" y2="-4143.0"/> <atom id="PQQ-atom3" elementType="O" x2="5461.0" y2="-4509.0"/> <atom id="PQQ-atom4" elementType="O" x2="4675.0" y2="-1253.0"/> <atom id="PQQ-atom5" elementType="O" x2="3252.0" y2="-418.0"/> <atom id="PQQ-atom6" elementType="O" x2="365.0" y2="-424.0" formalCharge="-1"/> <atom id="PQQ-atom7" elementType="O" x2="1099.0" y2="-4150.0" formalCharge="-1"/> <atom id="PQQ-atom8" elementType="O" x2="4220.0" y2="-5214.0" formalCharge="-1"/> <atom id="PQQ-atom9" elementType="C" x2="1080.0" y2="-2499.0"/> <atom id="PQQ-atom10" elementType="C" x2="4572.0" y2="-3044.0"/> <atom id="PQQ-atom11" elementType="N" x2="1802.0" y2="-1244.0"/> <atom id="PQQ-atom12" elementType="C" x2="363.0" y2="-1247.0"/> <atom id="PQQ-atom13" elementType="C" x2="1811.0" y2="-3738.0"/> <atom id="PQQ-atom14" elementType="C" x2="4638.0" y2="-4506.0"/> <atom id="PQQ-atom15" elementType="C" x2="1074.0" y2="-1658.0"/> <atom id="PQQ-atom16" elementType="C" x2="1808.0" y2="-2915.0"/> <atom id="PQQ-atom17" elementType="C" x2="4232.0" y2="-3791.0"/> <atom id="PQQ-atom18" elementType="C" x2="3962.0" y2="-1661.0"/> <atom id="PQQ-atom19" elementType="C" x2="3250.0" y2="-1241.0"/> <atom id="PQQ-atom20" elementType="C" x2="3962.0" y2="-2492.0"/> <atom id="PQQ-atom21" elementType="C" x2="2528.0" y2="-1661.0"/> <atom id="PQQ-atom22" elementType="C" x2="2528.0" y2="-2492.0"/> <atom id="PQQ-atom23" elementType="C" x2="3250.0" y2="-2903.0"/> <atom id="PQQ-atom24" elementType="N" x2="3425.0" y2="-3704.0"/> <bond id="PQQ-bond1" atomRefs="PQQ-atom24 PQQ-atom23" order="1"/> <bond id="PQQ-bond2" atomRefs="PQQ-atom22 PQQ-atom23" order="1"/> <bond id="PQQ-bond3" atomRefs="PQQ-atom22 PQQ-atom21" order="2"/> <bond id="PQQ-bond4" atomRefs="PQQ-atom23 PQQ-atom20" order="2"/> <bond id="PQQ-bond5" atomRefs="PQQ-atom19 PQQ-atom21" order="1"/> <bond id="PQQ-bond6" atomRefs="PQQ-atom18 PQQ-atom20" order="1"/> <bond id="PQQ-bond7" atomRefs="PQQ-atom18 PQQ-atom19" order="1"/> <bond id="PQQ-bond8" atomRefs="PQQ-atom17 PQQ-atom24" order="1"/> <bond id="PQQ-bond9" atomRefs="PQQ-atom16 PQQ-atom22" order="1"/> <bond id="PQQ-bond10" atomRefs="PQQ-atom14 PQQ-atom17" order="1"/> <bond id="PQQ-bond11" atomRefs="PQQ-atom13 PQQ-atom16" order="1"/> <bond id="PQQ-bond12" atomRefs="PQQ-atom12 PQQ-atom15" order="1"/> <bond id="PQQ-bond13" atomRefs="PQQ-atom21 PQQ-atom11" order="1"/> <bond id="PQQ-bond14" atomRefs="PQQ-atom11 PQQ-atom15" order="2"/> <bond id="PQQ-bond15" atomRefs="PQQ-atom20 PQQ-atom10" order="1"/> <bond id="PQQ-bond16" atomRefs="PQQ-atom10 PQQ-atom17" order="2"/> <bond id="PQQ-bond17" atomRefs="PQQ-atom9 PQQ-atom16" order="2"/> <bond id="PQQ-bond18" atomRefs="PQQ-atom15 PQQ-atom9" order="1"/> <bond id="PQQ-bond19" atomRefs="PQQ-atom8 PQQ-atom14" order="1"/> <bond id="PQQ-bond20" atomRefs="PQQ-atom7 PQQ-atom13" order="1"/> <bond id="PQQ-bond21" atomRefs="PQQ-atom6 PQQ-atom12" order="1"/> <bond id="PQQ-bond22" atomRefs="PQQ-atom5 PQQ-atom19" order="2"/> <bond id="PQQ-bond23" atomRefs="PQQ-atom4 PQQ-atom18" order="2"/> <bond id="PQQ-bond24" atomRefs="PQQ-atom3 PQQ-atom14" order="2"/> <bond id="PQQ-bond25" atomRefs="PQQ-atom2 PQQ-atom13" order="2"/> <bond id="PQQ-bond26" atomRefs="PQQ-atom1 PQQ-atom12" order="2"/> <formula concise="H 3 N 2 C 14 O 8"/> 327.186 C2(C(=NC3(C(=O)C(=O)C1(C=C(C(=O)[O-])NC=1C(C=2C(=O)[O-])=3)))C(=O)[O-])
<cml> <molecule id="Thyroglobulin-L-thyroxines" title="[thyroglobulin]-L-thyroxine" formalCharge="0" dictRef="dictThyroglobulin-L-thyroxines"> <atomArray> <atom id="Thyroglobulin-L-thyroxines-atom1" elementType="Protein" x2="-39704.0" y2="-22687.0"/> <atom id="Thyroglobulin-L-thyroxines-atom2" elementType="N" x2="-32559.0" y2="-18562.0"/> <atom id="Thyroglobulin-L-thyroxines-atom3" elementType="C" x2="-25414.0" y2="-22687.0"/> <atom id="Thyroglobulin-L-thyroxines-atom4" elementType="C" x2="-18269.0" y2="-18562.0"/> <atom id="Thyroglobulin-L-thyroxines-atom5" elementType="C" x2="-11125.0" y2="-22687.0"/> <atom id="Thyroglobulin-L-thyroxines-atom6" elementType="O" x2="-25414.0" y2="-30937.0"/> <atom id="Thyroglobulin-L-thyroxines-atom7" elementType="N" x2="-18269.0" y2="-10312.0"/> <atom id="Thyroglobulin-L-thyroxines-atom8" elementType="C" x2="-24735.0" y2="-5188.0"/> <atom id="Thyroglobulin-L-thyroxines-atom9" elementType="Protein" x2="-24629.0" y2="3061.0"/> <atom id="Thyroglobulin-L-thyroxines-atom10" elementType="O" x2="-32185.0" y2="-8731.0"/> <atom id="Thyroglobulin-L-thyroxines-atom11" elementType="C" x2="-3980.0" y2="-18562.0"/> <atom id="Thyroglobulin-L-thyroxines-atom12" elementType="C" x2="3165.0" y2="-22688.0"/> <atom id="Thyroglobulin-L-thyroxines-atom13" elementType="C" x2="-3980.0" y2="-10312.0"/> <atom id="Thyroglobulin-L-thyroxines-atom14" elementType="C" x2="3165.0" y2="-6187.0"/> <atom id="Thyroglobulin-L-thyroxines-atom15" elementType="C" x2="10309.0" y2="-10312.0"/> <atom id="Thyroglobulin-L-thyroxines-atom16" elementType="C" x2="10309.0" y2="-18562.0"/> <atom id="Thyroglobulin-L-thyroxines-atom17" elementType="O" x2="17454.0" y2="-6187.0"/> <atom id="Thyroglobulin-L-thyroxines-atom18" elementType="I" x2="17454.0" y2="-22686.0"/> <atom id="Thyroglobulin-L-thyroxines-atom19" elementType="I" x2="3165.0" y2="2063.0"/> <atom id="Thyroglobulin-L-thyroxines-atom20" elementType="C" x2="24647.0" y2="-2147.0"/> <atom id="Thyroglobulin-L-thyroxines-atom21" elementType="C" x2="31792.0" y2="-6273.0"/> <atom id="Thyroglobulin-L-thyroxines-atom22" elementType="C" x2="24647.0" y2="6103.0"/> <atom id="Thyroglobulin-L-thyroxines-atom23" elementType="C" x2="31792.0" y2="10228.0"/> <atom id="Thyroglobulin-L-thyroxines-atom24" elementType="C" x2="38937.0" y2="6103.0"/> <atom id="Thyroglobulin-L-thyroxines-atom25" elementType="C" x2="38937.0" y2="-2147.0"/> <atom id="Thyroglobulin-L-thyroxines-atom26" elementType="O" x2="46081.0" y2="10228.0"/> <atom id="Thyroglobulin-L-thyroxines-atom27" elementType="I" x2="46081.0" y2="-6272.0"/> <atom id="Thyroglobulin-L-thyroxines-atom28" elementType="I" x2="31792.0" y2="18478.0"/> </atomArray> <bondArray> <bond id="Thyroglobulin-L-thyroxines-bond1" atomRefs="Thyroglobulin-L-thyroxines-atom1 Thyroglobulin-L-thyroxines-atom2" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond2" atomRefs="Thyroglobulin-L-thyroxines-atom2 Thyroglobulin-L-thyroxines-atom3" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond3" atomRefs="Thyroglobulin-L-thyroxines-atom3 Thyroglobulin-L-thyroxines-atom4" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond4" atomRefs="Thyroglobulin-L-thyroxines-atom4 Thyroglobulin-L-thyroxines-atom5" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond5" atomRefs="Thyroglobulin-L-thyroxines-atom3 Thyroglobulin-L-thyroxines-atom6" order="2"/> <bond id="Thyroglobulin-L-thyroxines-bond6" atomRefs="Thyroglobulin-L-thyroxines-atom4 Thyroglobulin-L-thyroxines-atom7" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond7" atomRefs="Thyroglobulin-L-thyroxines-atom7 Thyroglobulin-L-thyroxines-atom8" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond8" atomRefs="Thyroglobulin-L-thyroxines-atom8 Thyroglobulin-L-thyroxines-atom9" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond9" atomRefs="Thyroglobulin-L-thyroxines-atom8 Thyroglobulin-L-thyroxines-atom10" order="2"/> <bond id="Thyroglobulin-L-thyroxines-bond10" atomRefs="Thyroglobulin-L-thyroxines-atom5 Thyroglobulin-L-thyroxines-atom11" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond11" atomRefs="Thyroglobulin-L-thyroxines-atom12 Thyroglobulin-L-thyroxines-atom11" order="2"/> <bond id="Thyroglobulin-L-thyroxines-bond12" atomRefs="Thyroglobulin-L-thyroxines-atom11 Thyroglobulin-L-thyroxines-atom13" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond13" atomRefs="Thyroglobulin-L-thyroxines-atom13 Thyroglobulin-L-thyroxines-atom14" order="2"/> <bond id="Thyroglobulin-L-thyroxines-bond14" atomRefs="Thyroglobulin-L-thyroxines-atom14 Thyroglobulin-L-thyroxines-atom15" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond15" atomRefs="Thyroglobulin-L-thyroxines-atom15 Thyroglobulin-L-thyroxines-atom16" order="2"/> <bond id="Thyroglobulin-L-thyroxines-bond16" atomRefs="Thyroglobulin-L-thyroxines-atom12 Thyroglobulin-L-thyroxines-atom16" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond17" atomRefs="Thyroglobulin-L-thyroxines-atom15 Thyroglobulin-L-thyroxines-atom17" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond18" atomRefs="Thyroglobulin-L-thyroxines-atom16 Thyroglobulin-L-thyroxines-atom18" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond19" atomRefs="Thyroglobulin-L-thyroxines-atom14 Thyroglobulin-L-thyroxines-atom19" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond20" atomRefs="Thyroglobulin-L-thyroxines-atom17 Thyroglobulin-L-thyroxines-atom20" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond21" atomRefs="Thyroglobulin-L-thyroxines-atom21 Thyroglobulin-L-thyroxines-atom20" order="2"/> <bond id="Thyroglobulin-L-thyroxines-bond22" atomRefs="Thyroglobulin-L-thyroxines-atom20 Thyroglobulin-L-thyroxines-atom22" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond23" atomRefs="Thyroglobulin-L-thyroxines-atom22 Thyroglobulin-L-thyroxines-atom23" order="2"/> <bond id="Thyroglobulin-L-thyroxines-bond24" atomRefs="Thyroglobulin-L-thyroxines-atom23 Thyroglobulin-L-thyroxines-atom24" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond25" atomRefs="Thyroglobulin-L-thyroxines-atom24 Thyroglobulin-L-thyroxines-atom25" order="2"/> <bond id="Thyroglobulin-L-thyroxines-bond26" atomRefs="Thyroglobulin-L-thyroxines-atom21 Thyroglobulin-L-thyroxines-atom25" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond27" atomRefs="Thyroglobulin-L-thyroxines-atom24 Thyroglobulin-L-thyroxines-atom26" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond28" atomRefs="Thyroglobulin-L-thyroxines-atom25 Thyroglobulin-L-thyroxines-atom27" order="1"/> <bond id="Thyroglobulin-L-thyroxines-bond29" atomRefs="Thyroglobulin-L-thyroxines-atom23 Thyroglobulin-L-thyroxines-atom28" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([Protein])NC(CC2(C=C(I)C(OC1(C=C(I)C(O)=C(I)C=1))=C(I)C=2))C(=O)N[Protein]</string> </molecule> </cml>
<cml> <molecule id="DERMATAN-L-IDURONATE" title="[dermatan]-alpha-L-iduronate" formalCharge="-1" dictRef="dictDERMATAN-L-IDURONATE"> <atomArray> <atom id="DERMATAN-L-IDURONATE-atom1" elementType="O" x2="518.0" y2="-725.0"/> <atom id="DERMATAN-L-IDURONATE-atom2" elementType="O" x2="446.0" y2="-602.0" formalCharge="-1"/> <atom id="DERMATAN-L-IDURONATE-atom3" elementType="O" x2="805.0" y2="-478.0"/> <atom id="DERMATAN-L-IDURONATE-atom4" elementType="O" x2="805.0" y2="-643.0"/> <atom id="DERMATAN-L-IDURONATE-atom5" elementType="C" x2="589.0" y2="-519.0"/> <atom id="DERMATAN-L-IDURONATE-atom6" elementType="O" x2="661.0" y2="-394.0"/> <atom id="DERMATAN-L-IDURONATE-atom7" elementType="C" x2="518.0" y2="-643.0"/> <atom id="DERMATAN-L-IDURONATE-atom8" elementType="C" x2="732.0" y2="-519.0"/> <atom id="DERMATAN-L-IDURONATE-atom9" elementType="C" x2="732.0" y2="-602.0"/> <atom id="DERMATAN-L-IDURONATE-atom10" elementType="C" x2="661.0" y2="-478.0"/> <atom id="DERMATAN-L-IDURONATE-atom11" elementType="C" x2="589.0" y2="-602.0"/> <atom id="DERMATAN-L-IDURONATE-atom12" elementType="O" x2="661.0" y2="-643.0"/> <atom id="DERMATAN-L-IDURONATE-atom13" elementType="O" x2="517.0" y2="-478.0"/> <atom id="DERMATAN-L-IDURONATE-atom14" elementType="R1" x2="805.0" y2="-726.0"/> <atom id="DERMATAN-L-IDURONATE-atom15" elementType="R2" x2="517.0" y2="-394.0"/> </atomArray> <bondArray> <bond id="DERMATAN-L-IDURONATE-bond1" atomRefs="DERMATAN-L-IDURONATE-atom11 DERMATAN-L-IDURONATE-atom12" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond2" atomRefs="DERMATAN-L-IDURONATE-atom9 DERMATAN-L-IDURONATE-atom12" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond3" atomRefs="DERMATAN-L-IDURONATE-atom8 DERMATAN-L-IDURONATE-atom10" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond4" atomRefs="DERMATAN-L-IDURONATE-atom8 DERMATAN-L-IDURONATE-atom9" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond5" atomRefs="DERMATAN-L-IDURONATE-atom11 DERMATAN-L-IDURONATE-atom7" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond6" atomRefs="DERMATAN-L-IDURONATE-atom10 DERMATAN-L-IDURONATE-atom6" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond7" atomRefs="DERMATAN-L-IDURONATE-atom5 DERMATAN-L-IDURONATE-atom11" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond8" atomRefs="DERMATAN-L-IDURONATE-atom5 DERMATAN-L-IDURONATE-atom10" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond9" atomRefs="DERMATAN-L-IDURONATE-atom9 DERMATAN-L-IDURONATE-atom4" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond10" atomRefs="DERMATAN-L-IDURONATE-atom8 DERMATAN-L-IDURONATE-atom3" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond11" atomRefs="DERMATAN-L-IDURONATE-atom2 DERMATAN-L-IDURONATE-atom7" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond12" atomRefs="DERMATAN-L-IDURONATE-atom1 DERMATAN-L-IDURONATE-atom7" order="2"/> <bond id="DERMATAN-L-IDURONATE-bond13" atomRefs="DERMATAN-L-IDURONATE-atom5 DERMATAN-L-IDURONATE-atom13" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond14" atomRefs="DERMATAN-L-IDURONATE-atom4 DERMATAN-L-IDURONATE-atom14" order="1"/> <bond id="DERMATAN-L-IDURONATE-bond15" atomRefs="DERMATAN-L-IDURONATE-atom13 DERMATAN-L-IDURONATE-atom15" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(O[R1])(C(O)C(C(O[R2])C(C(=O)[O-])O1)O)</string> </molecule> </cml>
<cml> <molecule id="1-ALKYL-GLYCERONE-3-PHOSPHATE" title="1-alkyl-glycerone 3-phosphate" formalCharge="-2"> <atomArray> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom1" elementType="O" x2="825.0" y2="-2095.0"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom2" elementType="O" x2="2364.0" y2="-839.0"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom3" elementType="O" x2="1547.0" y2="0.0" formalCharge="-1"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom4" elementType="O" x2="1544.0" y2="-1650.0" formalCharge="-1"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom5" elementType="R" x2="1429.0" y2="-2920.0"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom6" elementType="C" x2="0.0" y2="-2920.0"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom7" elementType="C" x2="0.0" y2="-1270.0"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom8" elementType="O" x2="714.0" y2="-3332.0"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom9" elementType="O" x2="714.0" y2="-857.0"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom10" elementType="C" x2="0.0" y2="-2095.0"/> <atom id="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom11" elementType="P" x2="1539.0" y2="-825.0"/> </atomArray> <bondArray> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond1" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom9 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom11" order="1"/> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond2" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom7 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom10" order="1"/> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond3" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom7 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom9" order="1"/> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond4" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom6 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom10" order="1"/> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond5" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom6 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom8" order="1"/> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond6" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom5 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom8" order="1"/> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond7" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom4 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom11" order="1"/> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond8" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom3 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom11" order="1"/> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond9" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom2 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom11" order="2"/> <bond id="1-ALKYL-GLYCERONE-3-PHOSPHATE-bond10" atomRefs="1-ALKYL-GLYCERONE-3-PHOSPHATE-atom1 1-ALKYL-GLYCERONE-3-PHOSPHATE-atom10" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O[R])C(=O)COP(=O)([O-])[O-]</string> </molecule> </cml>
<atom id="DEOXYINOSINE-atom1" elementType="O" x2="-8153.0" y2="-8740.0"/> <atom id="DEOXYINOSINE-atom2" elementType="N" x2="-1376.0" y2="17974.0"/> <atom id="DEOXYINOSINE-atom3" elementType="C" x2="-15225.0" y2="19053.0"/> <atom id="DEOXYINOSINE-atom4" elementType="N" x2="-1573.0" y2="2946.0"/> <atom id="DEOXYINOSINE-atom5" elementType="C" x2="-1573.0" y2="-13750.0"/> <atom id="DEOXYINOSINE-atom6" elementType="C" x2="-17680.0" y2="-4224.0"/> <atom id="DEOXYINOSINE-atom7" elementType="C" x2="-8544.0" y2="7170.0"/> <atom id="DEOXYINOSINE-atom8" elementType="O" x2="-15225.0" y2="27206.0"/> <atom id="DEOXYINOSINE-atom9" elementType="C" x2="-3831.0" y2="-22294.0"/> <atom id="DEOXYINOSINE-atom10" elementType="N" x2="-15323.0" y2="2946.0"/> <atom id="DEOXYINOSINE-atom11" elementType="C" x2="-14930.0" y2="-13554.0"/> <atom id="DEOXYINOSINE-atom12" elementType="O" x2="-12374.0" y2="-27304.0"/> <atom id="DEOXYINOSINE-atom13" elementType="N" x2="-22196.0" y2="15323.0"/> <atom id="DEOXYINOSINE-atom14" elementType="C" x2="-8544.0" y2="15028.0"/> <atom id="DEOXYINOSINE-atom15" elementType="C" x2="-22196.0" y2="7072.0"/> <atom id="DEOXYINOSINE-atom16" elementType="O" x2="-25928.0" y2="-4224.0"/> <atom id="DEOXYINOSINE-atom17" elementType="C" x2="-12374.0" y2="-22294.0"/> <atom id="DEOXYINOSINE-atom18" elementType="C" x2="4126.0" y2="10215.0"/> <bond id="DEOXYINOSINE-bond1" atomRefs="DEOXYINOSINE-atom18 DEOXYINOSINE-atom2" order="2"/> <bond id="DEOXYINOSINE-bond2" atomRefs="DEOXYINOSINE-atom17 DEOXYINOSINE-atom9" order="1"/> <bond id="DEOXYINOSINE-bond3" atomRefs="DEOXYINOSINE-atom16 DEOXYINOSINE-atom6" order="1"/> <bond id="DEOXYINOSINE-bond4" atomRefs="DEOXYINOSINE-atom15 DEOXYINOSINE-atom10" order="2"/> <bond id="DEOXYINOSINE-bond5" atomRefs="DEOXYINOSINE-atom14 DEOXYINOSINE-atom3" order="1"/> <bond id="DEOXYINOSINE-bond6" atomRefs="DEOXYINOSINE-atom14 DEOXYINOSINE-atom7" order="2"/> <bond id="DEOXYINOSINE-bond7" atomRefs="DEOXYINOSINE-atom13 DEOXYINOSINE-atom15" order="1"/> <bond id="DEOXYINOSINE-bond8" atomRefs="DEOXYINOSINE-atom12 DEOXYINOSINE-atom17" order="1"/> <bond id="DEOXYINOSINE-bond9" atomRefs="DEOXYINOSINE-atom11 DEOXYINOSINE-atom1" order="1"/> <bond id="DEOXYINOSINE-bond10" atomRefs="DEOXYINOSINE-atom11 DEOXYINOSINE-atom17" order="1"/> <bond id="DEOXYINOSINE-bond11" atomRefs="DEOXYINOSINE-atom10 DEOXYINOSINE-atom7" order="1"/> <bond id="DEOXYINOSINE-bond12" atomRefs="DEOXYINOSINE-atom8 DEOXYINOSINE-atom3" order="2"/> <bond id="DEOXYINOSINE-bond13" atomRefs="DEOXYINOSINE-atom7 DEOXYINOSINE-atom4" order="1"/> <bond id="DEOXYINOSINE-bond14" atomRefs="DEOXYINOSINE-atom6 DEOXYINOSINE-atom11" order="1"/> <bond id="DEOXYINOSINE-bond15" atomRefs="DEOXYINOSINE-atom5 DEOXYINOSINE-atom4" order="1"/> <bond id="DEOXYINOSINE-bond16" atomRefs="DEOXYINOSINE-atom5 DEOXYINOSINE-atom9" order="1"/> <bond id="DEOXYINOSINE-bond17" atomRefs="DEOXYINOSINE-atom4 DEOXYINOSINE-atom18" order="1"/> <bond id="DEOXYINOSINE-bond18" atomRefs="DEOXYINOSINE-atom3 DEOXYINOSINE-atom13" order="1"/> <bond id="DEOXYINOSINE-bond19" atomRefs="DEOXYINOSINE-atom2 DEOXYINOSINE-atom14" order="1"/> <bond id="DEOXYINOSINE-bond20" atomRefs="DEOXYINOSINE-atom1 DEOXYINOSINE-atom5" order="1"/> <formula concise="H 12 C 10 N 4 O 4"/> 252.229 C2(NC(=O)C3(N=CN(C1(OC(CO)C(O)C1))C(N=2)=3))
<atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom1" elementType="C" x2="-7039.0" y2="-5487.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom2" elementType="C" x2="-1799.0" y2="-5880.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom3" elementType="O" x2="-7757.0" y2="-6668.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom4" elementType="C" x2="-7744.0" y2="-4122.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom5" elementType="C" x2="-4074.0" y2="-4120.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom6" elementType="C" x2="-7025.0" y2="-4548.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom7" elementType="C" x2="-7762.0" y2="-5885.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom8" elementType="C" x2="-8463.0" y2="-4594.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom9" elementType="C" x2="-4098.0" y2="-5892.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom10" elementType="C" x2="-4932.0" y2="-5912.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom11" elementType="C" x2="-6311.0" y2="-4122.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom12" elementType="O" x2="-8499.0" y2="-5447.0" formalCharge="-1"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom13" elementType="C" x2="-2650.0" y2="-4134.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom14" elementType="C" x2="-5616.0" y2="-5506.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom15" elementType="C" x2="-4918.0" y2="-4108.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom16" elementType="C" x2="-5609.0" y2="-4538.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom17" elementType="C" x2="-3397.0" y2="-5475.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom18" elementType="C" x2="-3352.0" y2="-4518.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom19" elementType="C" x2="-1358.0" y2="-5045.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom20" elementType="C" x2="-1782.0" y2="-4138.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom21" elementType="C" x2="-2675.0" y2="-5874.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom22" elementType="C" x2="-6339.0" y2="-5903.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom23" elementType="O" x2="-5142.0" y2="-6710.0"/> <atom id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom24" elementType="O" x2="-4555.0" y2="-7289.0"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond1" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom23 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom24" order="1"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond2" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom10 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom23" order="1"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond3" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom1 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom7" order="1"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond4" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom2 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom21" order="2"/> 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atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom10 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom14" order="1"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond12" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom11 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom16" order="1"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond13" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom12 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom7" order="1"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond14" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom13 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom20" order="2"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond15" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom14 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom22" order="1"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond16" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom15 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom5" order="2"/> <bond id="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-bond17" atomRefs="6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6-atom16 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id="ISOVALERYL-COA-bond38" atomRefs="ISOVALERYL-COA-atom18 ISOVALERYL-COA-atom54" order="1"/> <bond id="ISOVALERYL-COA-bond39" atomRefs="ISOVALERYL-COA-atom17 ISOVALERYL-COA-atom46" order="1"/> <bond id="ISOVALERYL-COA-bond40" atomRefs="ISOVALERYL-COA-atom16 ISOVALERYL-COA-atom18" order="1"/> <bond id="ISOVALERYL-COA-bond41" atomRefs="ISOVALERYL-COA-atom15 ISOVALERYL-COA-atom18" order="2"/> <bond id="ISOVALERYL-COA-bond42" atomRefs="ISOVALERYL-COA-atom14 ISOVALERYL-COA-atom1" order="1"/> <bond id="ISOVALERYL-COA-bond43" atomRefs="ISOVALERYL-COA-atom13 ISOVALERYL-COA-atom49" order="1"/> <bond id="ISOVALERYL-COA-bond44" atomRefs="ISOVALERYL-COA-atom12 ISOVALERYL-COA-atom47" order="1"/> <bond id="ISOVALERYL-COA-bond45" atomRefs="ISOVALERYL-COA-atom23 ISOVALERYL-COA-atom12" order="2"/> <bond id="ISOVALERYL-COA-bond46" atomRefs="ISOVALERYL-COA-atom11 ISOVALERYL-COA-atom28" order="2"/> <bond id="ISOVALERYL-COA-bond47" atomRefs="ISOVALERYL-COA-atom10 ISOVALERYL-COA-atom26" order="1"/> <bond id="ISOVALERYL-COA-bond48" atomRefs="ISOVALERYL-COA-atom9 ISOVALERYL-COA-atom46" order="1"/> <bond id="ISOVALERYL-COA-bond49" atomRefs="ISOVALERYL-COA-atom8 ISOVALERYL-COA-atom49" order="1"/> <bond id="ISOVALERYL-COA-bond50" atomRefs="ISOVALERYL-COA-atom7 ISOVALERYL-COA-atom28" order="1"/> <bond id="ISOVALERYL-COA-bond51" atomRefs="ISOVALERYL-COA-atom6 ISOVALERYL-COA-atom22" order="2"/> <bond id="ISOVALERYL-COA-bond52" atomRefs="ISOVALERYL-COA-atom5 ISOVALERYL-COA-atom44" order="1"/> <bond id="ISOVALERYL-COA-bond53" atomRefs="ISOVALERYL-COA-atom4 ISOVALERYL-COA-atom35" order="1"/> <bond id="ISOVALERYL-COA-bond54" atomRefs="ISOVALERYL-COA-atom2 ISOVALERYL-COA-atom43" order="1"/> <bond id="ISOVALERYL-COA-bond55" atomRefs="ISOVALERYL-COA-atom1 ISOVALERYL-COA-atom26" order="1"/> <bond id="ISOVALERYL-COA-bond56" atomRefs="ISOVALERYL-COA-atom1 ISOVALERYL-COA-atom3" order="1"/> <formula concise="H 40 S 1 P 3 N 7 O 17 C 26"/> 847.62 CC(CC(=O)SCCNC(=O)CCNC(C(O)C(COP([O-])(=O)OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])(=O)[O-]))(C)C)=O)C S-(3-methylbutanoate) coenzyme A
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id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom39" elementType="O" x2="-594900.0" y2="204750.0"/> <atom id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom40" elementType="C" x2="731130.0" y2="-99960.0"/> <atom id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom41" elementType="O" x2="388540.0" y2="145900.0"/> <atom id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom42" elementType="O" x2="848820.0" y2="-338560.0"/> <atom id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom43" elementType="O" x2="-498170.0" y2="498170.0"/> <atom id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom44" elementType="O" x2="-286970.0" y2="663420.0"/> <atom id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom45" elementType="O" x2="869780.0" y2="-30630.0"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond1" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom40 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom35" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond2" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom37 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom29" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond3" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom18 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom23" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond4" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom10 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom8" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond5" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom40 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom45" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond6" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom38 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom44" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond7" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom37 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom43" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond8" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom35 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom42" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond9" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom34 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom41" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond10" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom33 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom40" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond11" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom29 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom39" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond12" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom28 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom38" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond13" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom28 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom37" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond14" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom27 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom36" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond15" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom35 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom27" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond16" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom26 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom34" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond17" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom26 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom33" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond18" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom24 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom32" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond19" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom23 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom31" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond20" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom22 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom30" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond21" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom29 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom22" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond22" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom21 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom28" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond23" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom27 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom20" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond24" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom20 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom26" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond25" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom18 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom25" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond26" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom17 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom24" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond27" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom23 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom17" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond28" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom22 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom16" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond29" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom16 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom21" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond30" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom20 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom15" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond31" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom13 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom19" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond32" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom13 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom18" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond33" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom17 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom12" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond34" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom16 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom11" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond35" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom10 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom15" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond36" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom8 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom14" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond37" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom7 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom13" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond38" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom12 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom7" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond39" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom6 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom11" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond40" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom5 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom10" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond41" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom4 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom9" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond42" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom8 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom4" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond43" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom7 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom3" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond44" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom2 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom6" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond45" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom2 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom5" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond46" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom4 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom1" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond47" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom1 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom3" order="1"/> <bond id="6-alpha-D--1-4-alpha-D-Glucano--Glucan-bond48" atomRefs="6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom1 6-alpha-D--1-4-alpha-D-Glucano--Glucan-atom2" order="1"/> <formula concise="H 42 O 21 C 24"/> 666.583 C(C2(C(OC1(OC(C(O)C(C1O)O)CO))C(C(O)C(O2)OC3(C(OC(O)C(C3O)O)CO))O))OC4(OC(C(O)C(C4O)O)CO)
<cml> <molecule id="O-Acyl-L-Carnitines" title="an O-acyl-L-carnitine" formalCharge="0" dictRef="dictO-Acyl-L-Carnitines"> <atomArray> <atom id="O-Acyl-L-Carnitines-atom1" elementType="C" x2="5561.0" y2="6050.0"/> <atom id="O-Acyl-L-Carnitines-atom2" elementType="C" x2="4847.0" y2="5638.0"/> <atom id="O-Acyl-L-Carnitines-atom3" elementType="C" x2="4132.0" y2="6050.0"/> <atom id="O-Acyl-L-Carnitines-atom4" elementType="N" x2="3418.0" y2="5638.0" formalCharge="1"/> <atom id="O-Acyl-L-Carnitines-atom5" elementType="C" x2="2704.0" y2="6050.0"/> <atom id="O-Acyl-L-Carnitines-atom6" elementType="C" x2="3418.0" y2="4813.0"/> <atom id="O-Acyl-L-Carnitines-atom7" elementType="C" x2="2704.0" y2="5226.0"/> <atom id="O-Acyl-L-Carnitines-atom8" elementType="C" x2="6276.0" y2="5638.0"/> <atom id="O-Acyl-L-Carnitines-atom9" elementType="O" x2="6990.0" y2="6050.0" formalCharge="-1"/> <atom id="O-Acyl-L-Carnitines-atom10" elementType="O" x2="6276.0" y2="4813.0"/> <atom id="O-Acyl-L-Carnitines-atom11" elementType="O" x2="4847.0" y2="4813.0"/> <atom id="O-Acyl-L-Carnitines-atom12" elementType="C" x2="5388.0" y2="4190.0"/> <atom id="O-Acyl-L-Carnitines-atom13" elementType="O" x2="5118.0" y2="3410.0"/> <atom id="O-Acyl-L-Carnitines-atom14" elementType="R" x2="6208.0" y2="4104.0"/> </atomArray> <bondArray> <bond id="O-Acyl-L-Carnitines-bond1" atomRefs="O-Acyl-L-Carnitines-atom1 O-Acyl-L-Carnitines-atom2" order="1"/> <bond id="O-Acyl-L-Carnitines-bond2" atomRefs="O-Acyl-L-Carnitines-atom2 O-Acyl-L-Carnitines-atom3" order="1"/> <bond id="O-Acyl-L-Carnitines-bond3" atomRefs="O-Acyl-L-Carnitines-atom3 O-Acyl-L-Carnitines-atom4" order="1"/> <bond id="O-Acyl-L-Carnitines-bond4" atomRefs="O-Acyl-L-Carnitines-atom4 O-Acyl-L-Carnitines-atom5" order="1"/> <bond id="O-Acyl-L-Carnitines-bond5" atomRefs="O-Acyl-L-Carnitines-atom4 O-Acyl-L-Carnitines-atom6" order="1"/> <bond id="O-Acyl-L-Carnitines-bond6" atomRefs="O-Acyl-L-Carnitines-atom4 O-Acyl-L-Carnitines-atom7" order="1"/> <bond id="O-Acyl-L-Carnitines-bond7" atomRefs="O-Acyl-L-Carnitines-atom1 O-Acyl-L-Carnitines-atom8" order="1"/> <bond id="O-Acyl-L-Carnitines-bond8" atomRefs="O-Acyl-L-Carnitines-atom8 O-Acyl-L-Carnitines-atom9" order="1"/> <bond id="O-Acyl-L-Carnitines-bond9" atomRefs="O-Acyl-L-Carnitines-atom8 O-Acyl-L-Carnitines-atom10" order="2"/> <bond id="O-Acyl-L-Carnitines-bond10" atomRefs="O-Acyl-L-Carnitines-atom2 O-Acyl-L-Carnitines-atom11" order="1"/> <bond id="O-Acyl-L-Carnitines-bond11" atomRefs="O-Acyl-L-Carnitines-atom11 O-Acyl-L-Carnitines-atom12" order="1"/> <bond id="O-Acyl-L-Carnitines-bond12" atomRefs="O-Acyl-L-Carnitines-atom12 O-Acyl-L-Carnitines-atom13" order="2"/> <bond id="O-Acyl-L-Carnitines-bond13" atomRefs="O-Acyl-L-Carnitines-atom12 O-Acyl-L-Carnitines-atom14" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([N+](C)(C)C)C(OC([R])=O)CC(=O)[O-]</string> </molecule> </cml>
<atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom1" elementType="C" x2="64541.0" y2="-13236.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom2" elementType="O" x2="53138.0" y2="-50056.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom3" elementType="O" x2="59697.0" y2="-36867.0" formalCharge="-1"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom4" elementType="O" x2="31286.0" y2="0.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom5" elementType="O" x2="0.0" y2="-9435.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom6" elementType="C" x2="25057.0" y2="-13625.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom7" elementType="C" x2="17950.0" y2="-9435.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom8" elementType="C" x2="26566.0" y2="-41334.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom9" elementType="C" x2="57563.0" y2="-8834.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom10" elementType="C" x2="33166.0" y2="-36390.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom11" elementType="C" x2="51087.0" y2="-13943.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom12" elementType="C" x2="39884.0" y2="-41181.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom13" elementType="C" x2="44469.0" y2="-9010.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom14" elementType="C" x2="46714.0" y2="-36555.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom15" elementType="C" x2="37604.0" y2="-13589.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom16" elementType="C" x2="22323.0" y2="-28805.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom17" elementType="C" x2="2298.0" y2="-23955.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom18" elementType="O" x2="11527.0" y2="-36649.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom19" elementType="C" x2="53085.0" y2="-41805.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom20" elementType="C" x2="19777.0" y2="-36649.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom21" elementType="C" x2="31316.0" y2="-8250.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom22" elementType="C" x2="4850.0" y2="-16112.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom23" elementType="C" x2="13100.0" y2="-16112.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom24" elementType="C" x2="8975.0" y2="-28805.0"/> <atom id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom25" elementType="C" x2="15652.0" y2="-23955.0"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond1" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom24 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom25" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond2" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom23 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom25" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond3" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom22 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom23" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond4" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom24 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom18" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond5" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom18 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom20" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond6" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom17 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom24" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond7" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom17 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom22" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond8" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom25 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom16" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond9" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom16 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom20" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond10" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom15 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom21" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond11" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom14 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom19" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond12" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom13 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom15" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond13" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom12 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom14" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond14" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom11 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom13" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond15" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom10 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom12" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond16" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom9 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom11" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond17" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom8 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom20" order="2"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond18" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom8 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom10" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond19" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom23 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom7" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond20" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom6 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom21" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond21" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom6 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom7" order="2"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond22" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom22 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom5" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond23" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom21 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom4" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond24" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom3 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom19" order="1"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond25" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom2 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom19" order="2"/> <bond id="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-bond26" atomRefs="5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom1 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA-atom9" order="1"/> <formula concise="H 31 O 5 C 20"/> 351.462 CCCCCC(O)C=CC1(C(O)CC2(OC(=CCCCC(=O)[O-])CC12))
<cml> <molecule id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R" title="(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R" formalCharge="0" dictRef="dictGLUCOSAMINYL-ETCETERA-MANNOSYL-R"> <atomArray> <atom id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom1" elementType="C" x2="15051.0" y2="-87958.0"/> <atom id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom2" elementType="C" x2="62039.0" y2="-34450.0"/> <atom id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom3" elementType="O" x2="0.0" y2="-85614.0"/> <atom id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom4" elementType="O" x2="55016.0" y2="-47658.0"/> <atom id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom5" elementType="O" x2="35449.0" y2="-123910.0"/> <atom id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom6" elementType="O" x2="58025.0" y2="0.0"/> <atom id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom7" elementType="O" x2="56188.0" y2="-79093.0"/> <atom id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom8" elementType="O" x2="0.0" 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atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom2 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom37" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond4" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom3 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom36" order="2"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond5" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom4 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom37" order="2"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond6" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom5 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom19" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond7" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom6 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom20" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond8" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom7 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom21" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond9" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom8 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id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond16" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom44 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom15" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond17" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom45 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom16" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond18" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom46 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom17" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond19" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom47 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom18" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond20" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom63 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom26" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond21" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom48 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom19" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond22" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom49 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom20" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond23" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom50 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom21" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond24" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom51 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom22" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond25" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom23 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom27" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond26" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom52 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom23" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond27" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom24 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom36" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond28" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom58 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom24" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond29" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom25 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom37" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond30" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom59 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom25" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond31" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom53 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom26" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond32" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom56 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom27" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond33" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom28 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom52" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond34" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom28 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom53" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond35" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom29 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom48" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond36" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom29 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom54" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond37" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom30 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom49" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond38" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom30 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom55" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond39" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom31 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom50" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond40" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom31 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom56" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond41" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom32 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom51" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond42" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom32 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom57" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond43" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom54 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom33" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond44" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom61 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom33" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond45" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom55 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom34" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond46" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom62 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom34" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond47" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom57 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom35" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond48" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom60 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom35" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond49" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom38 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom42" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond50" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom38 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom48" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond51" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom39 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom43" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond52" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom39 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom49" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond53" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom40 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom44" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond54" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom40 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom50" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond55" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom41 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom45" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond56" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom41 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom51" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond57" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom42 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom58" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond58" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom43 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom59" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond59" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom44 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom61" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond60" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom45 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom62" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond61" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom46 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom52" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond62" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom46 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom60" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond63" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom47 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom53" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond64" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom47 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom60" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond65" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom54 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom58" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond66" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom55 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom59" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond67" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom56 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom61" order="1"/> <bond id="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-bond68" atomRefs="GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom57 GLUCOSAMINYL-ETCETERA-MANNOSYL-R-atom62" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(NC5(C(OC1(C(OC(C(C1O)O)CO)OCC2(C(C(C(C(O2)O[R1][Protein])O)OC3(C(C(C(C(O3)CO)O)O)OC4(C(C(C(C(O4)CO)O)O)NC(=O)C)))O)))OC(C(C5O)O)CO))=O</string> </molecule> </cml>
<atom id="MORPHINONE-atom1" elementType="C" x2="4810.0" y2="-3011.0"/> <atom id="MORPHINONE-atom2" elementType="C" x2="2858.0" y2="-2488.0"/> <atom id="MORPHINONE-atom3" elementType="C" x2="2858.0" y2="-5788.0"/> <atom id="MORPHINONE-atom4" elementType="C" x2="2144.0" y2="-6201.0"/> <atom id="MORPHINONE-atom5" elementType="C" x2="3803.0" y2="-4298.0"/> <atom id="MORPHINONE-atom6" elementType="C" x2="2727.0" y2="-4309.0"/> <atom id="MORPHINONE-atom7" elementType="C" x2="3572.0" y2="-4551.0"/> <atom id="MORPHINONE-atom8" elementType="O" x2="714.0" y2="-2076.0"/> <atom id="MORPHINONE-atom9" elementType="O" x2="714.0" y2="-6201.0"/> <atom id="MORPHINONE-atom10" elementType="C" x2="1429.0" y2="-2488.0"/> <atom id="MORPHINONE-atom11" elementType="C" x2="2858.0" y2="-3313.0"/> <atom id="MORPHINONE-atom12" elementType="C" x2="1429.0" y2="-4963.0"/> <atom id="MORPHINONE-atom13" elementType="C" x2="2858.0" y2="-4963.0"/> <atom id="MORPHINONE-atom14" elementType="C" x2="1429.0" y2="-5788.0"/> <atom id="MORPHINONE-atom15" elementType="C" x2="2144.0" y2="-4551.0"/> <atom id="MORPHINONE-atom16" elementType="N" x2="4398.0" y2="-3726.0" formalCharge="1"/> <atom id="MORPHINONE-atom17" elementType="C" x2="2144.0" y2="-2076.0"/> <atom id="MORPHINONE-atom18" elementType="C" x2="3572.0" y2="-3726.0"/> <atom id="MORPHINONE-atom19" elementType="C" x2="2144.0" y2="-3726.0"/> <atom id="MORPHINONE-atom20" elementType="O" x2="777.0" y2="-4269.0"/> <atom id="MORPHINONE-atom21" elementType="C" x2="1429.0" y2="-3313.0"/> <bond id="MORPHINONE-bond1" atomRefs="MORPHINONE-atom20 MORPHINONE-atom21" order="1"/> <bond id="MORPHINONE-bond2" atomRefs="MORPHINONE-atom1 MORPHINONE-atom16" order="1"/> <bond id="MORPHINONE-bond3" atomRefs="MORPHINONE-atom20 MORPHINONE-atom12" order="1"/> <bond id="MORPHINONE-bond4" atomRefs="MORPHINONE-atom2 MORPHINONE-atom11" order="1"/> <bond id="MORPHINONE-bond5" atomRefs="MORPHINONE-atom2 MORPHINONE-atom17" order="2"/> <bond id="MORPHINONE-bond6" atomRefs="MORPHINONE-atom21 MORPHINONE-atom10" order="1"/> <bond id="MORPHINONE-bond7" atomRefs="MORPHINONE-atom21 MORPHINONE-atom19" order="1"/> <bond id="MORPHINONE-bond8" atomRefs="MORPHINONE-atom4 MORPHINONE-atom3" order="2"/> <bond id="MORPHINONE-bond9" atomRefs="MORPHINONE-atom3 MORPHINONE-atom13" order="1"/> <bond id="MORPHINONE-bond10" atomRefs="MORPHINONE-atom14 MORPHINONE-atom4" order="1"/> <bond id="MORPHINONE-bond11" atomRefs="MORPHINONE-atom5 MORPHINONE-atom6" order="1"/> <bond id="MORPHINONE-bond12" atomRefs="MORPHINONE-atom16 MORPHINONE-atom5" order="1"/> <bond id="MORPHINONE-bond13" atomRefs="MORPHINONE-atom19 MORPHINONE-atom6" order="1"/> <bond id="MORPHINONE-bond14" atomRefs="MORPHINONE-atom7 MORPHINONE-atom13" order="1"/> <bond id="MORPHINONE-bond15" atomRefs="MORPHINONE-atom7 MORPHINONE-atom18" order="1"/> <bond id="MORPHINONE-bond16" atomRefs="MORPHINONE-atom8 MORPHINONE-atom10" order="2"/> <bond id="MORPHINONE-bond17" atomRefs="MORPHINONE-atom9 MORPHINONE-atom14" order="1"/> <bond id="MORPHINONE-bond18" atomRefs="MORPHINONE-atom10 MORPHINONE-atom17" order="1"/> <bond id="MORPHINONE-bond19" atomRefs="MORPHINONE-atom18 MORPHINONE-atom11" order="1"/> <bond id="MORPHINONE-bond20" atomRefs="MORPHINONE-atom11 MORPHINONE-atom19" order="1"/> <bond id="MORPHINONE-bond21" atomRefs="MORPHINONE-atom12 MORPHINONE-atom14" order="2"/> <bond id="MORPHINONE-bond22" atomRefs="MORPHINONE-atom15 MORPHINONE-atom12" order="1"/> <bond id="MORPHINONE-bond23" atomRefs="MORPHINONE-atom13 MORPHINONE-atom15" order="2"/> <bond id="MORPHINONE-bond24" atomRefs="MORPHINONE-atom15 MORPHINONE-atom19" order="1"/> <bond id="MORPHINONE-bond25" atomRefs="MORPHINONE-atom16 MORPHINONE-atom18" order="1"/> <formula concise="H 18 N 1 O 3 C 17"/> 284.334 C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(C=C4)=O)O))(CC5))))
<cml> <molecule id="Chondroitin-D-glucuronates" title="[chondroitin-sulfate]-beta-D-glucuronate" formalCharge="-1" dictRef="dictChondroitin-D-glucuronates"> <atomArray> <atom id="Chondroitin-D-glucuronates-atom1" elementType="O" x2="515.0" y2="-721.0"/> <atom id="Chondroitin-D-glucuronates-atom2" elementType="O" x2="443.0" y2="-598.0" formalCharge="-1"/> <atom id="Chondroitin-D-glucuronates-atom3" elementType="O" x2="800.0" y2="-475.0"/> <atom id="Chondroitin-D-glucuronates-atom4" elementType="O" x2="800.0" y2="-639.0"/> <atom id="Chondroitin-D-glucuronates-atom5" elementType="C" x2="585.0" y2="-516.0"/> <atom id="Chondroitin-D-glucuronates-atom6" elementType="O" x2="657.0" y2="-392.0"/> <atom id="Chondroitin-D-glucuronates-atom7" elementType="C" x2="515.0" y2="-639.0"/> <atom id="Chondroitin-D-glucuronates-atom8" elementType="C" x2="728.0" y2="-516.0"/> <atom id="Chondroitin-D-glucuronates-atom9" elementType="C" x2="728.0" y2="-598.0"/> <atom id="Chondroitin-D-glucuronates-atom10" elementType="C" x2="657.0" y2="-475.0"/> <atom id="Chondroitin-D-glucuronates-atom11" elementType="C" x2="585.0" y2="-598.0"/> <atom id="Chondroitin-D-glucuronates-atom12" elementType="O" x2="657.0" y2="-639.0"/> <atom id="Chondroitin-D-glucuronates-atom13" elementType="O" x2="514.0" y2="-475.0"/> <atom id="Chondroitin-D-glucuronates-atom14" elementType="R1" x2="800.0" y2="-722.0"/> <atom id="Chondroitin-D-glucuronates-atom15" elementType="R2" x2="514.0" y2="-392.0"/> </atomArray> <bondArray> <bond id="Chondroitin-D-glucuronates-bond1" atomRefs="Chondroitin-D-glucuronates-atom11 Chondroitin-D-glucuronates-atom12" order="1"/> <bond id="Chondroitin-D-glucuronates-bond2" atomRefs="Chondroitin-D-glucuronates-atom9 Chondroitin-D-glucuronates-atom12" order="1"/> <bond id="Chondroitin-D-glucuronates-bond3" atomRefs="Chondroitin-D-glucuronates-atom8 Chondroitin-D-glucuronates-atom10" order="1"/> <bond id="Chondroitin-D-glucuronates-bond4" atomRefs="Chondroitin-D-glucuronates-atom8 Chondroitin-D-glucuronates-atom9" order="1"/> <bond id="Chondroitin-D-glucuronates-bond5" atomRefs="Chondroitin-D-glucuronates-atom11 Chondroitin-D-glucuronates-atom7" order="1"/> <bond id="Chondroitin-D-glucuronates-bond6" atomRefs="Chondroitin-D-glucuronates-atom10 Chondroitin-D-glucuronates-atom6" order="1"/> <bond id="Chondroitin-D-glucuronates-bond7" atomRefs="Chondroitin-D-glucuronates-atom5 Chondroitin-D-glucuronates-atom11" order="1"/> <bond id="Chondroitin-D-glucuronates-bond8" atomRefs="Chondroitin-D-glucuronates-atom5 Chondroitin-D-glucuronates-atom10" order="1"/> <bond id="Chondroitin-D-glucuronates-bond9" atomRefs="Chondroitin-D-glucuronates-atom9 Chondroitin-D-glucuronates-atom4" order="1"/> <bond id="Chondroitin-D-glucuronates-bond10" atomRefs="Chondroitin-D-glucuronates-atom8 Chondroitin-D-glucuronates-atom3" order="1"/> <bond id="Chondroitin-D-glucuronates-bond11" atomRefs="Chondroitin-D-glucuronates-atom2 Chondroitin-D-glucuronates-atom7" order="1"/> <bond id="Chondroitin-D-glucuronates-bond12" atomRefs="Chondroitin-D-glucuronates-atom1 Chondroitin-D-glucuronates-atom7" order="2"/> <bond id="Chondroitin-D-glucuronates-bond13" atomRefs="Chondroitin-D-glucuronates-atom5 Chondroitin-D-glucuronates-atom13" order="1"/> <bond id="Chondroitin-D-glucuronates-bond14" atomRefs="Chondroitin-D-glucuronates-atom4 Chondroitin-D-glucuronates-atom14" order="1"/> <bond id="Chondroitin-D-glucuronates-bond15" atomRefs="Chondroitin-D-glucuronates-atom13 Chondroitin-D-glucuronates-atom15" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(O[R1])(C(O)C(C(O[R2])C(C(=O)[O-])O1)O)</string> </molecule> </cml>
<cml> <molecule id="Monoamines" title="a monoamine" formalCharge="0"> <atomArray> <atom id="Monoamines-atom1" elementType="R1" x2="-1686.0" y2="-1686.0"/> <atom id="Monoamines-atom2" elementType="C" x2="6564.0" y2="-1686.0"/> <atom id="Monoamines-atom3" elementType="N" x2="14814.0" y2="-1686.0"/> <atom id="Monoamines-atom4" elementType="R2" x2="23064.0" y2="-1686.0"/> </atomArray> <bondArray> <bond id="Monoamines-bond1" atomRefs="Monoamines-atom1 Monoamines-atom2" order="1"/> <bond id="Monoamines-bond2" atomRefs="Monoamines-atom2 Monoamines-atom3" order="1"/> <bond id="Monoamines-bond3" atomRefs="Monoamines-atom3 Monoamines-atom4" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(N[R2])[R1]</string> </molecule> </cml>
<atom id="3-HYDROXYQUININE-atom1" elementType="C" x2="470460.0" y2="-595100.0"/> <atom id="3-HYDROXYQUININE-atom2" elementType="C" x2="1760.0" y2="-247490.0"/> <atom id="3-HYDROXYQUININE-atom3" elementType="O" x2="224510.0" y2="-302740.0"/> <atom id="3-HYDROXYQUININE-atom4" elementType="O" x2="483390.0" y2="-515720.0"/> <atom id="3-HYDROXYQUININE-atom5" elementType="C" x2="393460.0" y2="-565470.0"/> <atom id="3-HYDROXYQUININE-atom6" elementType="C" x2="357240.0" y2="-41250.0"/> <atom id="3-HYDROXYQUININE-atom7" elementType="C" x2="357240.0" y2="-123750.0"/> <atom id="3-HYDROXYQUININE-atom8" elementType="C" x2="71440.0" y2="-41250.0"/> <atom id="3-HYDROXYQUININE-atom9" elementType="C" x2="142900.0" y2="0.0"/> <atom id="3-HYDROXYQUININE-atom10" elementType="C" x2="142900.0" y2="-165000.0"/> <atom id="3-HYDROXYQUININE-atom11" elementType="C" x2="504050.0" y2="-307960.0"/> <atom id="3-HYDROXYQUININE-atom12" elementType="C" x2="466760.0" y2="-381560.0"/> <atom id="3-HYDROXYQUININE-atom13" elementType="C" x2="473870.0" y2="-435980.0"/> <atom id="3-HYDROXYQUININE-atom14" elementType="C" x2="330340.0" y2="-370410.0"/> <atom id="3-HYDROXYQUININE-atom15" elementType="N" x2="285790.0" y2="0.0"/> <atom id="3-HYDROXYQUININE-atom16" elementType="O" x2="0.0" y2="-165000.0"/> <atom id="3-HYDROXYQUININE-atom17" elementType="C" x2="71440.0" y2="-123750.0"/> <atom id="3-HYDROXYQUININE-atom18" elementType="C" x2="285790.0" y2="-165000.0"/> <atom id="3-HYDROXYQUININE-atom19" elementType="C" x2="214340.0" y2="-41250.0"/> <atom id="3-HYDROXYQUININE-atom20" elementType="C" x2="214340.0" y2="-123750.0"/> <atom id="3-HYDROXYQUININE-atom21" elementType="C" x2="285790.0" y2="-247510.0"/> <atom id="3-HYDROXYQUININE-atom22" elementType="N" x2="425950.0" y2="-334560.0" formalCharge="1"/> <atom id="3-HYDROXYQUININE-atom23" elementType="C" x2="406740.0" y2="-401550.0"/> <atom id="3-HYDROXYQUININE-atom24" elementType="C" x2="355390.0" y2="-291810.0"/> <atom id="3-HYDROXYQUININE-atom25" elementType="C" x2="406820.0" y2="-484050.0"/> <bond id="3-HYDROXYQUININE-bond1" atomRefs="3-HYDROXYQUININE-atom23 3-HYDROXYQUININE-atom25" order="1"/> <bond id="3-HYDROXYQUININE-bond2" atomRefs="3-HYDROXYQUININE-atom22 3-HYDROXYQUININE-atom24" order="1"/> <bond id="3-HYDROXYQUININE-bond3" atomRefs="3-HYDROXYQUININE-atom21 3-HYDROXYQUININE-atom24" order="1"/> <bond id="3-HYDROXYQUININE-bond4" atomRefs="3-HYDROXYQUININE-atom20 3-HYDROXYQUININE-atom19" order="1"/> <bond id="3-HYDROXYQUININE-bond5" atomRefs="3-HYDROXYQUININE-atom18 3-HYDROXYQUININE-atom21" order="1"/> <bond id="3-HYDROXYQUININE-bond6" atomRefs="3-HYDROXYQUININE-atom18 3-HYDROXYQUININE-atom20" order="1"/> <bond id="3-HYDROXYQUININE-bond7" atomRefs="3-HYDROXYQUININE-atom16 3-HYDROXYQUININE-atom17" order="1"/> <bond id="3-HYDROXYQUININE-bond8" atomRefs="3-HYDROXYQUININE-atom19 3-HYDROXYQUININE-atom15" order="1"/> <bond id="3-HYDROXYQUININE-bond9" atomRefs="3-HYDROXYQUININE-atom24 3-HYDROXYQUININE-atom14" order="1"/> <bond id="3-HYDROXYQUININE-bond10" atomRefs="3-HYDROXYQUININE-atom23 3-HYDROXYQUININE-atom14" order="1"/> <bond id="3-HYDROXYQUININE-bond11" atomRefs="3-HYDROXYQUININE-atom13 3-HYDROXYQUININE-atom25" order="1"/> <bond id="3-HYDROXYQUININE-bond12" atomRefs="3-HYDROXYQUININE-atom13 3-HYDROXYQUININE-atom22" order="1"/> <bond id="3-HYDROXYQUININE-bond13" atomRefs="3-HYDROXYQUININE-atom12 3-HYDROXYQUININE-atom23" order="1"/> <bond id="3-HYDROXYQUININE-bond14" atomRefs="3-HYDROXYQUININE-atom11 3-HYDROXYQUININE-atom22" order="1"/> <bond id="3-HYDROXYQUININE-bond15" atomRefs="3-HYDROXYQUININE-atom11 3-HYDROXYQUININE-atom12" order="1"/> <bond id="3-HYDROXYQUININE-bond16" atomRefs="3-HYDROXYQUININE-atom10 3-HYDROXYQUININE-atom20" order="2"/> <bond id="3-HYDROXYQUININE-bond17" atomRefs="3-HYDROXYQUININE-atom17 3-HYDROXYQUININE-atom10" order="1"/> <bond id="3-HYDROXYQUININE-bond18" atomRefs="3-HYDROXYQUININE-atom19 3-HYDROXYQUININE-atom9" order="2"/> <bond id="3-HYDROXYQUININE-bond19" atomRefs="3-HYDROXYQUININE-atom8 3-HYDROXYQUININE-atom17" order="2"/> <bond id="3-HYDROXYQUININE-bond20" atomRefs="3-HYDROXYQUININE-atom9 3-HYDROXYQUININE-atom8" order="1"/> <bond id="3-HYDROXYQUININE-bond21" atomRefs="3-HYDROXYQUININE-atom7 3-HYDROXYQUININE-atom18" order="2"/> <bond id="3-HYDROXYQUININE-bond22" atomRefs="3-HYDROXYQUININE-atom15 3-HYDROXYQUININE-atom6" order="2"/> <bond id="3-HYDROXYQUININE-bond23" atomRefs="3-HYDROXYQUININE-atom6 3-HYDROXYQUININE-atom7" order="1"/> <bond id="3-HYDROXYQUININE-bond24" atomRefs="3-HYDROXYQUININE-atom25 3-HYDROXYQUININE-atom5" order="1"/> <bond id="3-HYDROXYQUININE-bond25" atomRefs="3-HYDROXYQUININE-atom25 3-HYDROXYQUININE-atom4" order="1"/> <bond id="3-HYDROXYQUININE-bond26" atomRefs="3-HYDROXYQUININE-atom21 3-HYDROXYQUININE-atom3" order="1"/> <bond id="3-HYDROXYQUININE-bond27" atomRefs="3-HYDROXYQUININE-atom2 3-HYDROXYQUININE-atom16" order="1"/> <bond id="3-HYDROXYQUININE-bond28" atomRefs="3-HYDROXYQUININE-atom1 3-HYDROXYQUININE-atom5" order="2"/> <formula concise="H 25 N 2 O 3 C 20"/> 341.429 C=CC4(O)(C[N+]3(CCC(CC(C(O)C1(=CC=NC2(=CC=C(C=C12)OC)))3)4))
<atom id="tRNA-pseudouridine-38-40-atom1" elementType="C" x2="1622.0" y2="1368.0"/> <atom id="tRNA-pseudouridine-38-40-atom2" elementType="C" x2="1705.0" y2="1368.0"/> <atom id="tRNA-pseudouridine-38-40-atom3" elementType="C" x2="1730.0" y2="1289.0"/> <atom id="tRNA-pseudouridine-38-40-atom4" elementType="C" x2="1664.0" y2="1241.0"/> <atom id="tRNA-pseudouridine-38-40-atom5" elementType="O" x2="1598.0" y2="1289.0"/> <atom id="tRNA-pseudouridine-38-40-atom6" elementType="O" x2="1749.0" y2="1417.0"/> <atom id="tRNA-pseudouridine-38-40-atom7" elementType="C" x2="1552.0" y2="1409.0"/> <atom id="tRNA-pseudouridine-38-40-atom8" elementType="O" x2="1471.0" y2="1409.0"/> <atom id="tRNA-pseudouridine-38-40-atom9" elementType="P" x2="1388.0" y2="1409.0"/> <atom id="tRNA-pseudouridine-38-40-atom10" elementType="O" x2="1388.0" y2="1491.0" formalCharge="-1"/> <atom id="tRNA-pseudouridine-38-40-atom11" elementType="O" x2="1388.0" y2="1326.0"/> <atom id="tRNA-pseudouridine-38-40-atom12" elementType="O" x2="1787.0" y2="1232.0"/> <atom id="tRNA-pseudouridine-38-40-atom13" elementType="N" x2="1556.0" y2="1027.0"/> <atom id="tRNA-pseudouridine-38-40-atom14" elementType="C" x2="1556.0" y2="1109.0"/> <atom id="tRNA-pseudouridine-38-40-atom15" elementType="C" x2="1628.0" y2="1150.0"/> <atom id="tRNA-pseudouridine-38-40-atom16" elementType="C" x2="1699.0" y2="1109.0"/> <atom id="tRNA-pseudouridine-38-40-atom17" elementType="N" x2="1699.0" y2="1027.0"/> <atom id="tRNA-pseudouridine-38-40-atom18" elementType="C" x2="1628.0" y2="986.0"/> <atom id="tRNA-pseudouridine-38-40-atom19" elementType="O" x2="1770.0" y2="1150.0"/> <atom id="tRNA-pseudouridine-38-40-atom20" elementType="O" x2="1628.0" y2="904.0"/> <atom id="tRNA-pseudouridine-38-40-atom21" elementType="P" x2="1832.0" y2="1417.0"/> <atom id="tRNA-pseudouridine-38-40-atom22" elementType="O" x2="1914.0" y2="1417.0"/> <atom id="tRNA-pseudouridine-38-40-atom23" elementType="O" x2="1832.0" y2="1335.0"/> <atom id="tRNA-pseudouridine-38-40-atom24" elementType="O" x2="1832.0" y2="1500.0" formalCharge="-1"/> <atom id="tRNA-pseudouridine-38-40-atom25" elementType="O" x2="1306.0" y2="1409.0"/> <atom id="tRNA-pseudouridine-38-40-atom26" elementType="All-tRNAs" x2="1129.0" y2="1406.0"/> <atom id="tRNA-pseudouridine-38-40-atom27" elementType="All-tRNAs" x2="2096.0" y2="1417.0"/> <bond id="tRNA-pseudouridine-38-40-bond1" atomRefs="tRNA-pseudouridine-38-40-atom1 tRNA-pseudouridine-38-40-atom2" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond2" atomRefs="tRNA-pseudouridine-38-40-atom2 tRNA-pseudouridine-38-40-atom3" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond3" atomRefs="tRNA-pseudouridine-38-40-atom3 tRNA-pseudouridine-38-40-atom4" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond4" atomRefs="tRNA-pseudouridine-38-40-atom4 tRNA-pseudouridine-38-40-atom5" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond5" atomRefs="tRNA-pseudouridine-38-40-atom1 tRNA-pseudouridine-38-40-atom5" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond6" atomRefs="tRNA-pseudouridine-38-40-atom2 tRNA-pseudouridine-38-40-atom6" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond7" atomRefs="tRNA-pseudouridine-38-40-atom1 tRNA-pseudouridine-38-40-atom7" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond8" atomRefs="tRNA-pseudouridine-38-40-atom7 tRNA-pseudouridine-38-40-atom8" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond9" atomRefs="tRNA-pseudouridine-38-40-atom8 tRNA-pseudouridine-38-40-atom9" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond10" atomRefs="tRNA-pseudouridine-38-40-atom9 tRNA-pseudouridine-38-40-atom10" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond11" atomRefs="tRNA-pseudouridine-38-40-atom9 tRNA-pseudouridine-38-40-atom11" order="2"/> <bond id="tRNA-pseudouridine-38-40-bond12" atomRefs="tRNA-pseudouridine-38-40-atom3 tRNA-pseudouridine-38-40-atom12" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond13" atomRefs="tRNA-pseudouridine-38-40-atom13 tRNA-pseudouridine-38-40-atom14" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond14" atomRefs="tRNA-pseudouridine-38-40-atom14 tRNA-pseudouridine-38-40-atom15" order="2"/> <bond id="tRNA-pseudouridine-38-40-bond15" atomRefs="tRNA-pseudouridine-38-40-atom15 tRNA-pseudouridine-38-40-atom16" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond16" atomRefs="tRNA-pseudouridine-38-40-atom16 tRNA-pseudouridine-38-40-atom17" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond17" atomRefs="tRNA-pseudouridine-38-40-atom17 tRNA-pseudouridine-38-40-atom18" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond18" atomRefs="tRNA-pseudouridine-38-40-atom13 tRNA-pseudouridine-38-40-atom18" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond19" atomRefs="tRNA-pseudouridine-38-40-atom16 tRNA-pseudouridine-38-40-atom19" order="2"/> <bond id="tRNA-pseudouridine-38-40-bond20" atomRefs="tRNA-pseudouridine-38-40-atom18 tRNA-pseudouridine-38-40-atom20" order="2"/> <bond id="tRNA-pseudouridine-38-40-bond21" atomRefs="tRNA-pseudouridine-38-40-atom4 tRNA-pseudouridine-38-40-atom15" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond22" atomRefs="tRNA-pseudouridine-38-40-atom6 tRNA-pseudouridine-38-40-atom21" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond23" atomRefs="tRNA-pseudouridine-38-40-atom21 tRNA-pseudouridine-38-40-atom22" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond24" atomRefs="tRNA-pseudouridine-38-40-atom21 tRNA-pseudouridine-38-40-atom23" order="2"/> <bond id="tRNA-pseudouridine-38-40-bond25" atomRefs="tRNA-pseudouridine-38-40-atom21 tRNA-pseudouridine-38-40-atom24" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond26" atomRefs="tRNA-pseudouridine-38-40-atom9 tRNA-pseudouridine-38-40-atom25" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond27" atomRefs="tRNA-pseudouridine-38-40-atom25 tRNA-pseudouridine-38-40-atom26" order="1"/> <bond id="tRNA-pseudouridine-38-40-bond28" atomRefs="tRNA-pseudouridine-38-40-atom22 tRNA-pseudouridine-38-40-atom27" order="1"/> <formula concise=""/> C(OP(O[a tRNA])(=O)[O-])C2(OC(C1(C(=O)NC(=O)NC=1))C(O)C(OP([O-])(=O)O[a tRNA])2)
<atom id="PHENYLETHYLAMINE-atom1" elementType="C" x2="-16762.0" y2="-12007.0"/> <atom id="PHENYLETHYLAMINE-atom2" elementType="N" x2="16714.0" y2="2353.0" formalCharge="1"/> <atom id="PHENYLETHYLAMINE-atom3" elementType="C" x2="-1921.0" y2="-12007.0"/> <atom id="PHENYLETHYLAMINE-atom4" elementType="C" x2="-9366.0" y2="576.0"/> <atom id="PHENYLETHYLAMINE-atom5" elementType="C" x2="3362.0" y2="-432.0"/> <atom id="PHENYLETHYLAMINE-atom6" elementType="C" x2="10999.0" y2="-3554.0"/> <atom id="PHENYLETHYLAMINE-atom7" elementType="C" x2="-16762.0" y2="-3842.0"/> <atom id="PHENYLETHYLAMINE-atom8" elementType="C" x2="-1921.0" y2="-3842.0"/> <atom id="PHENYLETHYLAMINE-atom9" elementType="C" x2="-9366.0" y2="-16762.0"/> <bond id="PHENYLETHYLAMINE-bond1" atomRefs="PHENYLETHYLAMINE-atom9 PHENYLETHYLAMINE-atom1" order="2"/> <bond id="PHENYLETHYLAMINE-bond2" atomRefs="PHENYLETHYLAMINE-atom8 PHENYLETHYLAMINE-atom3" order="2"/> <bond id="PHENYLETHYLAMINE-bond3" atomRefs="PHENYLETHYLAMINE-atom8 PHENYLETHYLAMINE-atom5" order="1"/> <bond id="PHENYLETHYLAMINE-bond4" atomRefs="PHENYLETHYLAMINE-atom7 PHENYLETHYLAMINE-atom4" order="2"/> <bond id="PHENYLETHYLAMINE-bond5" atomRefs="PHENYLETHYLAMINE-atom5 PHENYLETHYLAMINE-atom6" order="1"/> <bond id="PHENYLETHYLAMINE-bond6" atomRefs="PHENYLETHYLAMINE-atom4 PHENYLETHYLAMINE-atom8" order="1"/> <bond id="PHENYLETHYLAMINE-bond7" atomRefs="PHENYLETHYLAMINE-atom3 PHENYLETHYLAMINE-atom9" order="1"/> <bond id="PHENYLETHYLAMINE-bond8" atomRefs="PHENYLETHYLAMINE-atom2 PHENYLETHYLAMINE-atom6" order="1"/> <bond id="PHENYLETHYLAMINE-bond9" atomRefs="PHENYLETHYLAMINE-atom1 PHENYLETHYLAMINE-atom7" order="1"/> <formula concise="H 12 N 1 C 8"/> 122.189 C1(C=CC(CC[N+])=CC=1)
<atom id="4-METHYL-824-CHOLESTADIENOL-atom1" elementType="C" x2="8882.0" y2="-3667.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom2" elementType="C" x2="7820.0" y2="-2711.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom3" elementType="C" x2="1481.0" y2="0.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom4" elementType="C" x2="2143.0" y2="-2896.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom5" elementType="C" x2="4404.0" y2="-4160.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom6" elementType="O" x2="0.0" y2="-834.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom7" elementType="C" x2="7523.0" y2="-4109.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom8" elementType="C" x2="6716.0" y2="-3937.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom9" elementType="C" x2="3572.0" y2="-1246.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom10" elementType="C" x2="2889.0" y2="-3339.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom11" elementType="C" x2="6164.0" y2="-4550.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom12" elementType="C" x2="714.0" y2="-2071.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom13" elementType="C" x2="2858.0" y2="-834.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom14" elementType="C" x2="5102.0" y2="-2259.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom15" elementType="C" x2="5587.0" y2="-2927.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom16" elementType="C" x2="3604.0" y2="-3752.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom17" elementType="C" x2="1429.0" y2="-2483.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom18" elementType="C" x2="8075.0" y2="-3496.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom19" elementType="C" x2="3604.0" y2="-2102.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom20" elementType="C" x2="2889.0" y2="-2515.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom21" elementType="C" x2="5357.0" y2="-4379.0"/> <atom id="4-METHYL-824-CHOLESTADIENOL-atom22" elementType="C" x2="714.0" y2="-1246.0"/> <atom 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4-METHYL-824-CHOLESTADIENOL-atom28" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond4" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom23 4-METHYL-824-CHOLESTADIENOL-atom26" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond5" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom22 4-METHYL-824-CHOLESTADIENOL-atom23" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond6" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom21 4-METHYL-824-CHOLESTADIENOL-atom25" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond7" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom20 4-METHYL-824-CHOLESTADIENOL-atom27" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond8" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom19 4-METHYL-824-CHOLESTADIENOL-atom24" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond9" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom19 4-METHYL-824-CHOLESTADIENOL-atom20" order="2"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond10" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom17 4-METHYL-824-CHOLESTADIENOL-atom27" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond11" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom16 4-METHYL-824-CHOLESTADIENOL-atom28" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond12" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom15 4-METHYL-824-CHOLESTADIENOL-atom25" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond13" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom14 4-METHYL-824-CHOLESTADIENOL-atom24" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond14" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom14 4-METHYL-824-CHOLESTADIENOL-atom15" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond15" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom13 4-METHYL-824-CHOLESTADIENOL-atom26" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond16" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom12 4-METHYL-824-CHOLESTADIENOL-atom22" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond17" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom12 4-METHYL-824-CHOLESTADIENOL-atom17" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond18" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom11 4-METHYL-824-CHOLESTADIENOL-atom21" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond19" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom10 4-METHYL-824-CHOLESTADIENOL-atom20" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond20" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom10 4-METHYL-824-CHOLESTADIENOL-atom16" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond21" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom9 4-METHYL-824-CHOLESTADIENOL-atom19" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond22" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom9 4-METHYL-824-CHOLESTADIENOL-atom13" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond23" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom8 4-METHYL-824-CHOLESTADIENOL-atom11" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond24" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom7 4-METHYL-824-CHOLESTADIENOL-atom18" order="2"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond25" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom7 4-METHYL-824-CHOLESTADIENOL-atom8" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond26" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom22 4-METHYL-824-CHOLESTADIENOL-atom6" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond27" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom28 4-METHYL-824-CHOLESTADIENOL-atom5" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond28" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom27 4-METHYL-824-CHOLESTADIENOL-atom4" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond29" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom23 4-METHYL-824-CHOLESTADIENOL-atom3" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond30" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom2 4-METHYL-824-CHOLESTADIENOL-atom18" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond31" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom1 4-METHYL-824-CHOLESTADIENOL-atom18" order="1"/> <bond id="4-METHYL-824-CHOLESTADIENOL-bond32" atomRefs="4-METHYL-824-CHOLESTADIENOL-atom21 4-METHYL-824-CHOLESTADIENOL-atom29" order="1"/> <formula concise="H 46 O 1 C 28"/> 398.671 CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))
<cml> <molecule id="AN-ALPHA-L-FUCOSIDE" title="alpha-L-fucoside" formalCharge="0" dictRef="dictAN-ALPHA-L-FUCOSIDE"> <atomArray> <atom id="AN-ALPHA-L-FUCOSIDE-atom1" elementType="C" x2="0.0" y2="-4231.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom2" elementType="O" x2="0.0" y2="-1407.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom3" elementType="O" x2="2446.0" y2="0.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom4" elementType="O" x2="4881.0" y2="-1407.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom5" elementType="R" x2="6093.0" y2="-3788.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom6" elementType="O" x2="4881.0" y2="-4231.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom7" elementType="O" x2="2446.0" y2="-4231.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom8" elementType="C" x2="1223.0" y2="-3517.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom9" elementType="C" x2="1223.0" y2="-2110.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom10" elementType="C" x2="2446.0" y2="-1407.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom11" elementType="C" x2="3658.0" y2="-2110.0"/> <atom id="AN-ALPHA-L-FUCOSIDE-atom12" elementType="C" x2="3658.0" y2="-3517.0"/> </atomArray> <bondArray> <bond id="AN-ALPHA-L-FUCOSIDE-bond1" atomRefs="AN-ALPHA-L-FUCOSIDE-atom11 AN-ALPHA-L-FUCOSIDE-atom12" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond2" atomRefs="AN-ALPHA-L-FUCOSIDE-atom10 AN-ALPHA-L-FUCOSIDE-atom11" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond3" atomRefs="AN-ALPHA-L-FUCOSIDE-atom9 AN-ALPHA-L-FUCOSIDE-atom10" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond4" atomRefs="AN-ALPHA-L-FUCOSIDE-atom8 AN-ALPHA-L-FUCOSIDE-atom9" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond5" atomRefs="AN-ALPHA-L-FUCOSIDE-atom7 AN-ALPHA-L-FUCOSIDE-atom12" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond6" atomRefs="AN-ALPHA-L-FUCOSIDE-atom7 AN-ALPHA-L-FUCOSIDE-atom8" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond7" atomRefs="AN-ALPHA-L-FUCOSIDE-atom12 AN-ALPHA-L-FUCOSIDE-atom6" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond8" atomRefs="AN-ALPHA-L-FUCOSIDE-atom5 AN-ALPHA-L-FUCOSIDE-atom6" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond9" atomRefs="AN-ALPHA-L-FUCOSIDE-atom11 AN-ALPHA-L-FUCOSIDE-atom4" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond10" atomRefs="AN-ALPHA-L-FUCOSIDE-atom10 AN-ALPHA-L-FUCOSIDE-atom3" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond11" atomRefs="AN-ALPHA-L-FUCOSIDE-atom9 AN-ALPHA-L-FUCOSIDE-atom2" order="1"/> <bond id="AN-ALPHA-L-FUCOSIDE-bond12" atomRefs="AN-ALPHA-L-FUCOSIDE-atom8 AN-ALPHA-L-FUCOSIDE-atom1" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC1(OC(O[R])C(O)C(O)C(O)1)</string> </molecule> </cml>
<cml> <molecule id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT" title="alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" formalCharge="0" dictRef="dictALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT"> <atomArray> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom1" elementType="C" x2="16199.0" y2="-2081.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom2" elementType="C" x2="101468.0" y2="-96253.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom3" elementType="O" x2="40704.0" y2="0.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom4" elementType="O" x2="124294.0" y2="-100707.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom5" elementType="O" x2="81547.0" y2="-40337.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom6" elementType="O" x2="0.0" y2="-74230.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom7" elementType="O" x2="39133.0" y2="-113744.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom8" elementType="O" x2="63008.0" y2="-162132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom9" elementType="O" x2="82707.0" y2="-61251.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom10" elementType="O" x2="7812.0" y2="-62943.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom11" elementType="O" x2="57754.0" y2="-14977.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom12" elementType="O" x2="7906.0" y2="-48948.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom13" elementType="O" x2="42870.0" y2="-71988.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom14" elementType="O" x2="63008.0" y2="-120132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom15" elementType="O" x2="90945.0" y2="-78376.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom16" elementType="R" x2="124479.0" y2="-142872.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom17" elementType="C" x2="13999.0" y2="-74374.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom18" elementType="C" x2="39182.0" y2="-99744.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom19" elementType="C" x2="63008.0" y2="-148132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom20" elementType="C" x2="62473.0" y2="-37882.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom21" elementType="N" x2="29149.0" y2="-21709.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom22" elementType="N" x2="111505.0" y2="-120132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom23" elementType="O" x2="111505.0" y2="-148132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom24" elementType="O" x2="63219.0" y2="-102938.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom25" elementType="O" x2="87257.0" y2="-148132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom26" elementType="O" x2="87257.0" y2="-106132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom27" elementType="O" x2="68751.0" y2="-61304.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom28" elementType="O" x2="45328.0" y2="-55030.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom29" elementType="C" x2="29018.0" y2="-7710.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom30" elementType="C" x2="111388.0" y2="-106132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom31" elementType="C" x2="72850.0" y2="-51308.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom32" elementType="C" x2="21810.0" y2="-62756.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom33" elementType="C" x2="52572.0" y2="-27983.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom34" elementType="C" x2="21905.0" y2="-48756.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom35" elementType="C" x2="53966.0" y2="-80524.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom36" elementType="C" x2="75132.0" y2="-127132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom37" elementType="C" x2="78004.0" y2="-83718.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom38" elementType="C" x2="52122.0" y2="-94402.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom39" elementType="C" x2="75132.0" y2="-141132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom40" elementType="C" x2="76160.0" y2="-97596.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom41" elementType="C" x2="99381.0" y2="-141132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom42" elementType="C" x2="39050.0" y2="-31608.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom43" elementType="C" x2="99381.0" y2="-127132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom44" elementType="C" x2="66907.0" y2="-75182.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom45" elementType="C" x2="87257.0" y2="-120132.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom46" elementType="C" x2="35428.0" y2="-45131.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom47" elementType="C" x2="58851.0" y2="-51405.0"/> </atomArray> <bondArray> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond1" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom43 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom45" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond2" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom42 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom46" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond3" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom41 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom43" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond4" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom37 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom44" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond5" 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atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom47 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom27" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond17" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom44 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom27" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond18" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom45 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom26" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond19" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom40 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom26" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond20" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom25 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom41" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond21" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom25 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom39" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond22" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom24 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom40" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond23" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom24 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom38" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond24" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom41 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom23" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond25" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom43 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom22" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond26" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom22 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom30" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond27" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom42 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom21" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond28" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom21 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom29" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond29" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom20 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom47" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond30" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom20 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom33" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond31" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom39 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom19" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond32" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom38 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom18" 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atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom12 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom34" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond39" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom33 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom11" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond40" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom10 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom32" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond41" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom9 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom31" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond42" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom8 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom19" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond43" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom7 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom18" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond44" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom6 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom17" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond45" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom5 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom31" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond46" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom4 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom30" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond47" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom3 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom29" order="2"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond48" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom2 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom30" order="1"/> <bond id="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-bond49" atomRefs="ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom1 ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT-atom29" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(=O)NC3(C(O)CC(OC2(C(O)C(CO)OC(OC1(C(O)C(CO)OC(O[R])C(NC(C)=O)1))C(O)2))(OC(C(O)C(O)CO)3)C(=O)O)</string> </molecule> </cml>
<atom id="DEOXYURIDINE-atom1" elementType="O" x2="3383.0" y2="-5079.0"/> <atom id="DEOXYURIDINE-atom2" elementType="O" x2="1962.0" y2="-2612.0"/> <atom id="DEOXYURIDINE-atom3" elementType="O" x2="0.0" y2="-1157.0"/> <atom id="DEOXYURIDINE-atom4" elementType="O" x2="1156.0" y2="0.0"/> <atom id="DEOXYURIDINE-atom5" elementType="C" x2="4104.0" y2="-3848.0"/> <atom id="DEOXYURIDINE-atom6" elementType="C" x2="4104.0" y2="-3018.0"/> <atom id="DEOXYURIDINE-atom7" elementType="C" x2="612.0" y2="-1704.0"/> <atom id="DEOXYURIDINE-atom8" elementType="C" x2="2465.0" y2="-662.0"/> <atom id="DEOXYURIDINE-atom9" elementType="O" x2="2050.0" y2="-1924.0"/> <atom id="DEOXYURIDINE-atom10" elementType="C" x2="3385.0" y2="-4258.0"/> <atom id="DEOXYURIDINE-atom11" elementType="C" x2="2675.0" y2="-3018.0"/> <atom id="DEOXYURIDINE-atom12" elementType="C" x2="1640.0" y2="-662.0"/> <atom id="DEOXYURIDINE-atom13" elementType="C" x2="1391.0" y2="-1447.0"/> <atom id="DEOXYURIDINE-atom14" elementType="C" x2="2718.0" y2="-1447.0"/> <atom id="DEOXYURIDINE-atom15" elementType="N" x2="2675.0" y2="-3848.0"/> <atom id="DEOXYURIDINE-atom16" elementType="N" x2="3384.0" y2="-2597.0"/> <bond id="DEOXYURIDINE-bond1" atomRefs="DEOXYURIDINE-atom14 DEOXYURIDINE-atom16" order="1"/> <bond id="DEOXYURIDINE-bond2" atomRefs="DEOXYURIDINE-atom12 DEOXYURIDINE-atom13" order="1"/> <bond id="DEOXYURIDINE-bond3" atomRefs="DEOXYURIDINE-atom11 DEOXYURIDINE-atom16" order="1"/> <bond id="DEOXYURIDINE-bond4" atomRefs="DEOXYURIDINE-atom15 DEOXYURIDINE-atom11" order="1"/> <bond id="DEOXYURIDINE-bond5" atomRefs="DEOXYURIDINE-atom10 DEOXYURIDINE-atom15" order="1"/> <bond id="DEOXYURIDINE-bond6" atomRefs="DEOXYURIDINE-atom9 DEOXYURIDINE-atom14" order="1"/> <bond id="DEOXYURIDINE-bond7" atomRefs="DEOXYURIDINE-atom9 DEOXYURIDINE-atom13" order="1"/> <bond id="DEOXYURIDINE-bond8" atomRefs="DEOXYURIDINE-atom8 DEOXYURIDINE-atom14" order="1"/> <bond id="DEOXYURIDINE-bond9" atomRefs="DEOXYURIDINE-atom8 DEOXYURIDINE-atom12" order="1"/> <bond id="DEOXYURIDINE-bond10" atomRefs="DEOXYURIDINE-atom13 DEOXYURIDINE-atom7" order="1"/> <bond id="DEOXYURIDINE-bond11" atomRefs="DEOXYURIDINE-atom16 DEOXYURIDINE-atom6" order="1"/> <bond id="DEOXYURIDINE-bond12" atomRefs="DEOXYURIDINE-atom5 DEOXYURIDINE-atom10" order="1"/> <bond id="DEOXYURIDINE-bond13" atomRefs="DEOXYURIDINE-atom6 DEOXYURIDINE-atom5" order="2"/> <bond id="DEOXYURIDINE-bond14" atomRefs="DEOXYURIDINE-atom12 DEOXYURIDINE-atom4" order="1"/> <bond id="DEOXYURIDINE-bond15" atomRefs="DEOXYURIDINE-atom3 DEOXYURIDINE-atom7" order="1"/> <bond id="DEOXYURIDINE-bond16" atomRefs="DEOXYURIDINE-atom2 DEOXYURIDINE-atom11" order="2"/> <bond id="DEOXYURIDINE-bond17" atomRefs="DEOXYURIDINE-atom1 DEOXYURIDINE-atom10" order="2"/> <formula concise="H 12 N 2 C 9 O 5"/> 228.204 C1(=CN(C(=O)NC(=O)1)C2(CC(O)C(CO)O2))
<atom id="D-HEXOSE-6-PHOSPHATE-atom1" elementType="O" x2="836.0" y2="-1228.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom2" elementType="O" x2="5222.0" y2="-2475.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom3" elementType="O" x2="5222.0" y2="-825.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom4" elementType="O" x2="3793.0" y2="0.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom5" elementType="O" x2="2364.0" y2="-825.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom6" elementType="O" x2="814.0" y2="-2877.0" formalCharge="-1"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom7" elementType="O" x2="0.0" y2="-2048.0" formalCharge="-1"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom8" elementType="C" x2="2364.0" y2="-2475.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom9" elementType="O" x2="1650.0" y2="-2062.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom10" elementType="O" x2="3793.0" y2="-2475.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom11" elementType="C" x2="4508.0" y2="-2062.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom12" elementType="C" x2="4508.0" y2="-1238.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom13" elementType="C" x2="3793.0" y2="-825.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom14" elementType="C" x2="3079.0" y2="-1238.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom15" elementType="C" x2="3079.0" y2="-2062.0"/> <atom id="D-HEXOSE-6-PHOSPHATE-atom16" elementType="P" x2="825.0" y2="-2052.0"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond1" atomRefs="D-HEXOSE-6-PHOSPHATE-atom14 D-HEXOSE-6-PHOSPHATE-atom15" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond2" atomRefs="D-HEXOSE-6-PHOSPHATE-atom13 D-HEXOSE-6-PHOSPHATE-atom14" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond3" atomRefs="D-HEXOSE-6-PHOSPHATE-atom12 D-HEXOSE-6-PHOSPHATE-atom13" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond4" atomRefs="D-HEXOSE-6-PHOSPHATE-atom11 D-HEXOSE-6-PHOSPHATE-atom12" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond5" atomRefs="D-HEXOSE-6-PHOSPHATE-atom10 D-HEXOSE-6-PHOSPHATE-atom15" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond6" atomRefs="D-HEXOSE-6-PHOSPHATE-atom10 D-HEXOSE-6-PHOSPHATE-atom11" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond7" atomRefs="D-HEXOSE-6-PHOSPHATE-atom9 D-HEXOSE-6-PHOSPHATE-atom16" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond8" atomRefs="D-HEXOSE-6-PHOSPHATE-atom8 D-HEXOSE-6-PHOSPHATE-atom15" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond9" atomRefs="D-HEXOSE-6-PHOSPHATE-atom8 D-HEXOSE-6-PHOSPHATE-atom9" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond10" atomRefs="D-HEXOSE-6-PHOSPHATE-atom7 D-HEXOSE-6-PHOSPHATE-atom16" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond11" atomRefs="D-HEXOSE-6-PHOSPHATE-atom6 D-HEXOSE-6-PHOSPHATE-atom16" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond12" atomRefs="D-HEXOSE-6-PHOSPHATE-atom5 D-HEXOSE-6-PHOSPHATE-atom14" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond13" atomRefs="D-HEXOSE-6-PHOSPHATE-atom4 D-HEXOSE-6-PHOSPHATE-atom13" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond14" atomRefs="D-HEXOSE-6-PHOSPHATE-atom3 D-HEXOSE-6-PHOSPHATE-atom12" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond15" atomRefs="D-HEXOSE-6-PHOSPHATE-atom2 D-HEXOSE-6-PHOSPHATE-atom11" order="1"/> <bond id="D-HEXOSE-6-PHOSPHATE-bond16" atomRefs="D-HEXOSE-6-PHOSPHATE-atom1 D-HEXOSE-6-PHOSPHATE-atom16" order="2"/> <formula concise="H 11 P 1 C 6 O 9"/> 258.121 C(OP(=O)([O-])[O-])C1(OC(O)C(O)C(O)C(O)1)
<atom id="Protein-fructosamines-atom1" elementType="O" x2="418.0" y2="761.0"/> <atom id="Protein-fructosamines-atom2" elementType="C" x2="489.0" y2="719.0"/> <atom id="Protein-fructosamines-atom3" elementType="C" x2="560.0" y2="761.0"/> <atom id="Protein-fructosamines-atom4" elementType="C" x2="632.0" y2="719.0"/> <atom id="Protein-fructosamines-atom5" elementType="C" x2="703.0" y2="761.0"/> <atom id="Protein-fructosamines-atom6" elementType="C" x2="775.0" y2="719.0"/> <atom id="Protein-fructosamines-atom7" elementType="C" x2="846.0" y2="761.0"/> <atom id="Protein-fructosamines-atom8" elementType="N" x2="918.0" y2="719.0" formalCharge="1"/> <atom id="Protein-fructosamines-atom9" elementType="C" x2="989.0" y2="761.0"/> <atom id="Protein-fructosamines-atom10" elementType="C" x2="1061.0" y2="719.0"/> <atom id="Protein-fructosamines-atom11" elementType="C" x2="1132.0" y2="761.0"/> <atom id="Protein-fructosamines-atom12" elementType="C" x2="1203.0" y2="719.0"/> <atom id="Protein-fructosamines-atom13" elementType="C" x2="1275.0" y2="761.0"/> <atom id="Protein-fructosamines-atom14" elementType="C" x2="1346.0" y2="719.0"/> <atom id="Protein-fructosamines-atom15" elementType="O" x2="1418.0" y2="761.0"/> <atom id="Protein-fructosamines-atom16" elementType="General-Protein-Substrates" x2="1347.0" y2="601.0"/> <atom id="Protein-fructosamines-atom17" elementType="O" x2="560.0" y2="843.0"/> <atom id="Protein-fructosamines-atom18" elementType="O" x2="632.0" y2="637.0"/> <atom id="Protein-fructosamines-atom19" elementType="O" x2="703.0" y2="843.0"/> <atom id="Protein-fructosamines-atom20" elementType="O" x2="775.0" y2="637.0"/> <atom id="Protein-fructosamines-atom21" elementType="N" x2="1275.0" y2="843.0"/> <atom id="Protein-fructosamines-atom22" elementType="General-Protein-Substrates" x2="1275.0" y2="965.0"/> <bond id="Protein-fructosamines-bond1" atomRefs="Protein-fructosamines-atom1 Protein-fructosamines-atom2" order="1"/> <bond id="Protein-fructosamines-bond2" atomRefs="Protein-fructosamines-atom2 Protein-fructosamines-atom3" order="1"/> <bond id="Protein-fructosamines-bond3" atomRefs="Protein-fructosamines-atom3 Protein-fructosamines-atom4" order="1"/> <bond id="Protein-fructosamines-bond4" atomRefs="Protein-fructosamines-atom4 Protein-fructosamines-atom5" order="1"/> <bond id="Protein-fructosamines-bond5" atomRefs="Protein-fructosamines-atom5 Protein-fructosamines-atom6" order="1"/> <bond id="Protein-fructosamines-bond6" atomRefs="Protein-fructosamines-atom6 Protein-fructosamines-atom7" order="1"/> <bond id="Protein-fructosamines-bond7" atomRefs="Protein-fructosamines-atom7 Protein-fructosamines-atom8" order="1"/> <bond id="Protein-fructosamines-bond8" atomRefs="Protein-fructosamines-atom8 Protein-fructosamines-atom9" order="1"/> <bond id="Protein-fructosamines-bond9" atomRefs="Protein-fructosamines-atom9 Protein-fructosamines-atom10" order="1"/> <bond id="Protein-fructosamines-bond10" atomRefs="Protein-fructosamines-atom10 Protein-fructosamines-atom11" order="1"/> <bond id="Protein-fructosamines-bond11" atomRefs="Protein-fructosamines-atom11 Protein-fructosamines-atom12" order="1"/> <bond id="Protein-fructosamines-bond12" atomRefs="Protein-fructosamines-atom12 Protein-fructosamines-atom13" order="1"/> <bond id="Protein-fructosamines-bond13" atomRefs="Protein-fructosamines-atom13 Protein-fructosamines-atom14" order="1"/> <bond id="Protein-fructosamines-bond14" atomRefs="Protein-fructosamines-atom14 Protein-fructosamines-atom15" order="2"/> <bond id="Protein-fructosamines-bond15" atomRefs="Protein-fructosamines-atom14 Protein-fructosamines-atom16" order="1"/> <bond id="Protein-fructosamines-bond16" atomRefs="Protein-fructosamines-atom3 Protein-fructosamines-atom17" order="1"/> <bond id="Protein-fructosamines-bond17" atomRefs="Protein-fructosamines-atom4 Protein-fructosamines-atom18" order="1"/> <bond id="Protein-fructosamines-bond18" atomRefs="Protein-fructosamines-atom5 Protein-fructosamines-atom19" order="1"/> <bond id="Protein-fructosamines-bond19" atomRefs="Protein-fructosamines-atom6 Protein-fructosamines-atom20" order="2"/> <bond id="Protein-fructosamines-bond20" atomRefs="Protein-fructosamines-atom13 Protein-fructosamines-atom21" order="1"/> <bond id="Protein-fructosamines-bond21" atomRefs="Protein-fructosamines-atom21 Protein-fructosamines-atom22" order="1"/> <formula concise=""/> C([N+]CCCCC(N[a protein])C([a protein])=O)C(=O)C(O)C(O)C(O)CO
<cml> <molecule id="Protein-L-serines" title="a [protein]-L-serine" formalCharge="0" dictRef="dictProtein-L-serines"> <atomArray> <atom id="Protein-L-serines-atom1" elementType="O" x2="26741.0" y2="-15322.0"/> <atom id="Protein-L-serines-atom2" elementType="C" x2="19597.0" y2="-11197.0"/> <atom id="Protein-L-serines-atom3" elementType="C" x2="12452.0" y2="-15322.0"/> <atom id="Protein-L-serines-atom4" elementType="C" x2="5308.0" y2="-11197.0"/> <atom id="Protein-L-serines-atom5" elementType="N" x2="-1836.0" y2="-15322.0"/> <atom id="Protein-L-serines-atom6" elementType="Protein" x2="-8978.0" y2="-11197.0"/> <atom id="Protein-L-serines-atom7" elementType="N" x2="12452.0" y2="-23568.0"/> <atom id="Protein-L-serines-atom8" elementType="C" x2="5308.0" y2="-27693.0"/> <atom id="Protein-L-serines-atom9" elementType="O" x2="5308.0" y2="-35943.0"/> <atom id="Protein-L-serines-atom10" elementType="Protein" x2="-1836.0" y2="-23568.0"/> <atom id="Protein-L-serines-atom11" elementType="O" x2="5308.0" y2="-2947.0"/> </atomArray> <bondArray> <bond id="Protein-L-serines-bond1" atomRefs="Protein-L-serines-atom1 Protein-L-serines-atom2" order="1"/> <bond id="Protein-L-serines-bond2" atomRefs="Protein-L-serines-atom2 Protein-L-serines-atom3" order="1"/> <bond id="Protein-L-serines-bond3" atomRefs="Protein-L-serines-atom3 Protein-L-serines-atom4" order="1"/> <bond id="Protein-L-serines-bond4" atomRefs="Protein-L-serines-atom4 Protein-L-serines-atom5" order="1"/> <bond id="Protein-L-serines-bond5" atomRefs="Protein-L-serines-atom5 Protein-L-serines-atom6" order="1"/> <bond id="Protein-L-serines-bond6" atomRefs="Protein-L-serines-atom3 Protein-L-serines-atom7" order="1"/> <bond id="Protein-L-serines-bond7" atomRefs="Protein-L-serines-atom7 Protein-L-serines-atom8" order="1"/> <bond id="Protein-L-serines-bond8" atomRefs="Protein-L-serines-atom8 Protein-L-serines-atom9" order="2"/> <bond id="Protein-L-serines-bond9" atomRefs="Protein-L-serines-atom8 Protein-L-serines-atom10" order="1"/> <bond id="Protein-L-serines-bond10" atomRefs="Protein-L-serines-atom4 Protein-L-serines-atom11" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(N[Protein])C(NC([Protein])=O)CO</string> </molecule> </cml>
<cml> <molecule id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA" title="alpha-N-acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R" formalCharge="0" dictRef="dictALPHA-N-ACETYLNEURAMINYL-28-ETCETERA"> <atomArray> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom1" elementType="C" x2="5050.0" y2="-386820.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom2" elementType="C" x2="806800.0" y2="0.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom3" elementType="O" x2="242780.0" y2="-322020.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom4" elementType="O" x2="572390.0" y2="-60020.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom5" elementType="O" x2="744030.0" y2="-866440.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom6" elementType="O" x2="1216750.0" y2="-158880.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom7" elementType="O" x2="1030.0" y2="-1118560.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom8" elementType="O" x2="1517180.0" y2="-1004530.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom9" elementType="O" x2="1009170.0" y2="-777290.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom10" elementType="O" x2="605560.0" y2="-1006230.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom11" elementType="O" x2="1347940.0" y2="-353940.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom12" elementType="O" x2="0.0" y2="-978560.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom13" elementType="O" x2="382490.0" y2="-418560.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom14" elementType="O" x2="924920.0" y2="-63380.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom15" elementType="O" x2="0.0" y2="-838560.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom16" elementType="O" x2="1168170.0" y2="-681710.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom17" elementType="O" x2="628840.0" y2="-536290.0"/> <atom id="ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA-atom18" 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title="smiles">CC(=O)NC3(C(O)CC(OC(CO)C(O)C1(OC(CC(O)C(NC(C)=O)1)(OC2(C(O)C(CO)OC(O[R])C(O)2))C(=O)O))(OC(C(O)C(O)CO)3)C(=O)O)</string> </molecule> </cml>
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atomRefs="DITHIO-NITROBENZOATE-atom16 DITHIO-NITROBENZOATE-atom20" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond8" atomRefs="DITHIO-NITROBENZOATE-atom15 DITHIO-NITROBENZOATE-atom19" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond9" atomRefs="DITHIO-NITROBENZOATE-atom15 DITHIO-NITROBENZOATE-atom16" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond10" atomRefs="DITHIO-NITROBENZOATE-atom14 DITHIO-NITROBENZOATE-atom22" order="2"/> <bond id="DITHIO-NITROBENZOATE-bond11" atomRefs="DITHIO-NITROBENZOATE-atom20 DITHIO-NITROBENZOATE-atom14" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond12" atomRefs="DITHIO-NITROBENZOATE-atom13 DITHIO-NITROBENZOATE-atom21" order="2"/> <bond id="DITHIO-NITROBENZOATE-bond13" atomRefs="DITHIO-NITROBENZOATE-atom19 DITHIO-NITROBENZOATE-atom13" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond14" atomRefs="DITHIO-NITROBENZOATE-atom24 DITHIO-NITROBENZOATE-atom12" order="2"/> <bond id="DITHIO-NITROBENZOATE-bond15" atomRefs="DITHIO-NITROBENZOATE-atom23 DITHIO-NITROBENZOATE-atom11" order="2"/> <bond id="DITHIO-NITROBENZOATE-bond16" atomRefs="DITHIO-NITROBENZOATE-atom10 DITHIO-NITROBENZOATE-atom20" order="2"/> <bond id="DITHIO-NITROBENZOATE-bond17" atomRefs="DITHIO-NITROBENZOATE-atom12 DITHIO-NITROBENZOATE-atom10" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond18" atomRefs="DITHIO-NITROBENZOATE-atom9 DITHIO-NITROBENZOATE-atom19" order="2"/> <bond id="DITHIO-NITROBENZOATE-bond19" atomRefs="DITHIO-NITROBENZOATE-atom11 DITHIO-NITROBENZOATE-atom9" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond20" atomRefs="DITHIO-NITROBENZOATE-atom8 DITHIO-NITROBENZOATE-atom18" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond21" atomRefs="DITHIO-NITROBENZOATE-atom7 DITHIO-NITROBENZOATE-atom17" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond22" atomRefs="DITHIO-NITROBENZOATE-atom6 DITHIO-NITROBENZOATE-atom26" order="2"/> <bond id="DITHIO-NITROBENZOATE-bond23" atomRefs="DITHIO-NITROBENZOATE-atom5 DITHIO-NITROBENZOATE-atom26" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond24" atomRefs="DITHIO-NITROBENZOATE-atom4 DITHIO-NITROBENZOATE-atom25" order="2"/> <bond id="DITHIO-NITROBENZOATE-bond25" atomRefs="DITHIO-NITROBENZOATE-atom3 DITHIO-NITROBENZOATE-atom25" order="1"/> <bond id="DITHIO-NITROBENZOATE-bond26" atomRefs="DITHIO-NITROBENZOATE-atom2 DITHIO-NITROBENZOATE-atom18" order="2"/> <bond id="DITHIO-NITROBENZOATE-bond27" atomRefs="DITHIO-NITROBENZOATE-atom1 DITHIO-NITROBENZOATE-atom17" order="2"/> <formula concise="H 6 N 2 S 2 C 14 O 8"/> 394.33 C1(C=C(C(=CC=1SSC2(=CC=C(C(=C2)C(=O)[O-])[N+]([O-])=O))C(=O)[O-])[N+]([O-])=O)
<cml> <molecule id="Heparan-Sulfate" title="heparan sulfate" formalCharge="-2" dictRef="dictHeparan-Sulfate"> <atomArray> <atom id="Heparan-Sulfate-atom1" elementType="S" x2="1230.0" y2="1519.0"/> <atom id="Heparan-Sulfate-atom2" elementType="O" x2="1570.0" y2="1003.0"/> <atom id="Heparan-Sulfate-atom3" elementType="O" x2="1413.0" y2="1008.0"/> <atom id="Heparan-Sulfate-atom4" elementType="O" x2="1239.0" y2="1191.0"/> <atom id="Heparan-Sulfate-atom5" elementType="O" x2="1413.0" y2="1256.0"/> <atom id="Heparan-Sulfate-atom6" elementType="O" x2="1064.0" y2="1208.0"/> <atom id="Heparan-Sulfate-atom7" elementType="O" x2="1230.0" y2="1431.0"/> <atom id="Heparan-Sulfate-atom8" elementType="O" x2="921.0" y2="1373.0"/> <atom id="Heparan-Sulfate-atom9" elementType="O" x2="1064.0" y2="1457.0"/> <atom id="Heparan-Sulfate-atom10" elementType="O" x2="1197.0" y2="1049.0"/> <atom id="Heparan-Sulfate-atom11" elementType="O" x2="922.0" y2="1126.0"/> <atom id="Heparan-Sulfate-atom12" elementType="O" x2="849.0" y2="1250.0"/> <atom id="Heparan-Sulfate-atom13" elementType="O" x2="1230.0" y2="1607.0" formalCharge="-1"/> <atom id="Heparan-Sulfate-atom14" elementType="O" x2="1319.0" y2="1519.0"/> <atom id="Heparan-Sulfate-atom15" elementType="O" x2="1143.0" y2="1519.0"/> <atom id="Heparan-Sulfate-atom16" elementType="C" x2="1413.0" y2="1173.0"/> <atom id="Heparan-Sulfate-atom17" elementType="C" x2="1484.0" y2="1131.0"/> <atom id="Heparan-Sulfate-atom18" elementType="C" x2="1340.0" y2="1131.0"/> <atom id="Heparan-Sulfate-atom19" elementType="C" x2="1484.0" y2="1049.0"/> <atom id="Heparan-Sulfate-atom20" elementType="C" x2="1340.0" y2="1049.0"/> <atom id="Heparan-Sulfate-atom21" elementType="C" x2="1136.0" y2="1250.0"/> <atom id="Heparan-Sulfate-atom22" elementType="C" x2="1136.0" y2="1332.0"/> <atom id="Heparan-Sulfate-atom23" elementType="C" x2="1064.0" y2="1373.0"/> <atom id="Heparan-Sulfate-atom24" elementType="C" x2="993.0" y2="1332.0"/> <atom id="Heparan-Sulfate-atom25" elementType="C" x2="993.0" y2="1250.0"/> <atom id="Heparan-Sulfate-atom26" elementType="C" x2="1269.0" y2="1008.0"/> <atom id="Heparan-Sulfate-atom27" elementType="C" x2="922.0" y2="1208.0"/> <atom id="Heparan-Sulfate-atom28" elementType="R1" x2="849.0" y2="1415.0"/> <atom id="Heparan-Sulfate-atom29" elementType="R2" x2="1648.0" y2="963.0"/> <atom id="Heparan-Sulfate-atom30" elementType="S" x2="1114.0" y2="1049.0"/> <atom id="Heparan-Sulfate-atom31" elementType="O" x2="1031.0" y2="1049.0" formalCharge="-1"/> <atom id="Heparan-Sulfate-atom32" elementType="O" x2="1114.0" y2="1132.0"/> <atom id="Heparan-Sulfate-atom33" elementType="O" x2="1114.0" y2="966.0"/> <atom id="Heparan-Sulfate-atom34" elementType="N" x2="1555.0" y2="1172.0"/> <atom id="Heparan-Sulfate-atom35" elementType="C" x2="1555.0" y2="1255.0"/> <atom id="Heparan-Sulfate-atom36" elementType="O" x2="1514.0" y2="1326.0"/> <atom id="Heparan-Sulfate-atom37" elementType="C" x2="1627.0" y2="1296.0"/> </atomArray> <bondArray> <bond id="Heparan-Sulfate-bond1" atomRefs="Heparan-Sulfate-atom1 Heparan-Sulfate-atom7" order="1"/> <bond id="Heparan-Sulfate-bond2" atomRefs="Heparan-Sulfate-atom1 Heparan-Sulfate-atom13" order="1"/> <bond id="Heparan-Sulfate-bond3" atomRefs="Heparan-Sulfate-atom1 Heparan-Sulfate-atom14" order="2"/> <bond id="Heparan-Sulfate-bond4" atomRefs="Heparan-Sulfate-atom1 Heparan-Sulfate-atom15" order="2"/> <bond id="Heparan-Sulfate-bond5" atomRefs="Heparan-Sulfate-atom19 Heparan-Sulfate-atom2" order="1"/> <bond id="Heparan-Sulfate-bond6" atomRefs="Heparan-Sulfate-atom3 Heparan-Sulfate-atom19" order="1"/> <bond id="Heparan-Sulfate-bond7" atomRefs="Heparan-Sulfate-atom3 Heparan-Sulfate-atom20" order="1"/> <bond id="Heparan-Sulfate-bond8" atomRefs="Heparan-Sulfate-atom18 Heparan-Sulfate-atom4" order="1"/> <bond id="Heparan-Sulfate-bond9" atomRefs="Heparan-Sulfate-atom21 Heparan-Sulfate-atom4" order="1"/> <bond id="Heparan-Sulfate-bond10" atomRefs="Heparan-Sulfate-atom16 Heparan-Sulfate-atom5" order="1"/> <bond id="Heparan-Sulfate-bond11" atomRefs="Heparan-Sulfate-atom6 Heparan-Sulfate-atom21" order="1"/> <bond id="Heparan-Sulfate-bond12" atomRefs="Heparan-Sulfate-atom6 Heparan-Sulfate-atom25" order="1"/> <bond id="Heparan-Sulfate-bond13" atomRefs="Heparan-Sulfate-atom22 Heparan-Sulfate-atom7" order="1"/> <bond id="Heparan-Sulfate-bond14" atomRefs="Heparan-Sulfate-atom24 Heparan-Sulfate-atom8" order="1"/> <bond id="Heparan-Sulfate-bond15" atomRefs="Heparan-Sulfate-atom23 Heparan-Sulfate-atom9" order="1"/> <bond id="Heparan-Sulfate-bond16" atomRefs="Heparan-Sulfate-atom10 Heparan-Sulfate-atom26" order="1"/> <bond id="Heparan-Sulfate-bond17" atomRefs="Heparan-Sulfate-atom11 Heparan-Sulfate-atom27" order="2"/> <bond id="Heparan-Sulfate-bond18" atomRefs="Heparan-Sulfate-atom12 Heparan-Sulfate-atom27" order="1"/> <bond id="Heparan-Sulfate-bond19" atomRefs="Heparan-Sulfate-atom16 Heparan-Sulfate-atom17" order="1"/> <bond id="Heparan-Sulfate-bond20" atomRefs="Heparan-Sulfate-atom16 Heparan-Sulfate-atom18" order="1"/> <bond id="Heparan-Sulfate-bond21" atomRefs="Heparan-Sulfate-atom17 Heparan-Sulfate-atom19" order="1"/> <bond id="Heparan-Sulfate-bond22" atomRefs="Heparan-Sulfate-atom18 Heparan-Sulfate-atom20" order="1"/> <bond id="Heparan-Sulfate-bond23" atomRefs="Heparan-Sulfate-atom20 Heparan-Sulfate-atom26" order="1"/> <bond id="Heparan-Sulfate-bond24" atomRefs="Heparan-Sulfate-atom21 Heparan-Sulfate-atom22" order="1"/> <bond id="Heparan-Sulfate-bond25" atomRefs="Heparan-Sulfate-atom22 Heparan-Sulfate-atom23" order="1"/> <bond id="Heparan-Sulfate-bond26" atomRefs="Heparan-Sulfate-atom23 Heparan-Sulfate-atom24" order="1"/> <bond id="Heparan-Sulfate-bond27" atomRefs="Heparan-Sulfate-atom24 Heparan-Sulfate-atom25" order="1"/> <bond id="Heparan-Sulfate-bond28" atomRefs="Heparan-Sulfate-atom25 Heparan-Sulfate-atom27" order="1"/> <bond id="Heparan-Sulfate-bond29" atomRefs="Heparan-Sulfate-atom8 Heparan-Sulfate-atom28" order="1"/> <bond id="Heparan-Sulfate-bond30" atomRefs="Heparan-Sulfate-atom2 Heparan-Sulfate-atom29" order="1"/> <bond id="Heparan-Sulfate-bond31" atomRefs="Heparan-Sulfate-atom10 Heparan-Sulfate-atom30" order="1"/> <bond id="Heparan-Sulfate-bond32" atomRefs="Heparan-Sulfate-atom30 Heparan-Sulfate-atom31" order="1"/> <bond id="Heparan-Sulfate-bond33" atomRefs="Heparan-Sulfate-atom30 Heparan-Sulfate-atom32" order="2"/> <bond id="Heparan-Sulfate-bond34" atomRefs="Heparan-Sulfate-atom30 Heparan-Sulfate-atom33" order="2"/> <bond id="Heparan-Sulfate-bond35" atomRefs="Heparan-Sulfate-atom17 Heparan-Sulfate-atom34" order="1"/> <bond id="Heparan-Sulfate-bond36" atomRefs="Heparan-Sulfate-atom34 Heparan-Sulfate-atom35" order="1"/> <bond id="Heparan-Sulfate-bond37" atomRefs="Heparan-Sulfate-atom35 Heparan-Sulfate-atom36" order="2"/> <bond id="Heparan-Sulfate-bond38" atomRefs="Heparan-Sulfate-atom35 Heparan-Sulfate-atom37" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(=O)NC1(C(OC(COS(=O)(=O)[O-])C(C1O)OC2(C(C(C(C(C(O)=O)O2)O[R1])O)OS(=O)(=O)[O-]))O[R2])</string> </molecule> </cml>
<cml> <molecule id="DIPHTINE" title="diphthine in eEF-2" formalCharge="0" dictRef="dictDIPHTINE"> <atomArray> <atom id="DIPHTINE-atom1" elementType="C" x2="9517.0" y2="-4132.0"/> <atom id="DIPHTINE-atom2" elementType="C" x2="8733.0" y2="-3874.0"/> <atom id="DIPHTINE-atom3" elementType="C" x2="9685.0" y2="-4940.0"/> <atom id="DIPHTINE-atom4" elementType="N" x2="4059.0" y2="-1469.0"/> <atom id="DIPHTINE-atom5" elementType="eEF-2" x2="6193.0" y2="-1926.0"/> <atom id="DIPHTINE-atom6" elementType="O" x2="7838.0" y2="-6588.0"/> <atom id="DIPHTINE-atom7" elementType="O" x2="5505.0" y2="-673.0"/> <atom id="DIPHTINE-atom8" elementType="O" x2="9237.0" y2="-6298.0" formalCharge="-1"/> <atom id="DIPHTINE-atom9" elementType="C" x2="5216.0" y2="-3900.0"/> <atom id="DIPHTINE-atom10" elementType="C" x2="7333.0" y2="-4165.0"/> <atom id="DIPHTINE-atom11" elementType="C" x2="7503.0" y2="-4973.0"/> <atom id="DIPHTINE-atom12" elementType="C" x2="4750.0" y2="-2721.0"/> <atom id="DIPHTINE-atom13" elementType="N" x2="6298.0" y2="-3121.0"/> <atom id="DIPHTINE-atom14" elementType="N" x2="5880.0" y2="-4388.0"/> <atom id="DIPHTINE-atom15" elementType="C" x2="5487.0" y2="-1499.0"/> <atom id="DIPHTINE-atom16" elementType="C" x2="8453.0" y2="-6039.0"/> <atom id="DIPHTINE-atom17" elementType="C" x2="5474.0" y2="-3118.0"/> <atom id="DIPHTINE-atom18" elementType="C" x2="6550.0" y2="-3907.0"/> <atom id="DIPHTINE-atom19" elementType="C" x2="4764.0" y2="-1896.0"/> <atom id="DIPHTINE-atom20" elementType="C" x2="8285.0" y2="-5231.0"/> <atom id="DIPHTINE-atom21" elementType="N" x2="8901.0" y2="-4682.0" formalCharge="1"/> <atom id="DIPHTINE-atom22" elementType="eEF-2" x2="3344.0" y2="-1881.0"/> </atomArray> <bondArray> <bond id="DIPHTINE-bond1" atomRefs="DIPHTINE-atom20 DIPHTINE-atom21" order="1"/> <bond id="DIPHTINE-bond2" atomRefs="DIPHTINE-atom16 DIPHTINE-atom20" order="1"/> <bond id="DIPHTINE-bond3" atomRefs="DIPHTINE-atom15 DIPHTINE-atom19" order="1"/> <bond id="DIPHTINE-bond4" atomRefs="DIPHTINE-atom18 DIPHTINE-atom14" order="1"/> <bond id="DIPHTINE-bond5" atomRefs="DIPHTINE-atom13 DIPHTINE-atom18" order="2"/> <bond id="DIPHTINE-bond6" atomRefs="DIPHTINE-atom17 DIPHTINE-atom13" order="1"/> <bond id="DIPHTINE-bond7" atomRefs="DIPHTINE-atom12 DIPHTINE-atom19" order="1"/> <bond id="DIPHTINE-bond8" atomRefs="DIPHTINE-atom12 DIPHTINE-atom17" order="1"/> <bond id="DIPHTINE-bond9" atomRefs="DIPHTINE-atom11 DIPHTINE-atom20" order="1"/> <bond id="DIPHTINE-bond10" atomRefs="DIPHTINE-atom10 DIPHTINE-atom18" order="1"/> <bond id="DIPHTINE-bond11" atomRefs="DIPHTINE-atom10 DIPHTINE-atom11" order="1"/> <bond id="DIPHTINE-bond12" atomRefs="DIPHTINE-atom9 DIPHTINE-atom17" order="2"/> <bond id="DIPHTINE-bond13" atomRefs="DIPHTINE-atom14 DIPHTINE-atom9" order="1"/> <bond id="DIPHTINE-bond14" atomRefs="DIPHTINE-atom8 DIPHTINE-atom16" order="1"/> <bond id="DIPHTINE-bond15" atomRefs="DIPHTINE-atom7 DIPHTINE-atom15" order="2"/> <bond id="DIPHTINE-bond16" atomRefs="DIPHTINE-atom6 DIPHTINE-atom16" order="2"/> <bond id="DIPHTINE-bond17" atomRefs="DIPHTINE-atom5 DIPHTINE-atom15" order="1"/> <bond id="DIPHTINE-bond18" atomRefs="DIPHTINE-atom4 DIPHTINE-atom19" order="1"/> <bond id="DIPHTINE-bond19" atomRefs="DIPHTINE-atom3 DIPHTINE-atom21" order="1"/> <bond id="DIPHTINE-bond20" atomRefs="DIPHTINE-atom2 DIPHTINE-atom21" order="1"/> <bond id="DIPHTINE-bond21" atomRefs="DIPHTINE-atom1 DIPHTINE-atom21" order="1"/> <bond id="DIPHTINE-bond22" atomRefs="DIPHTINE-atom4 DIPHTINE-atom22" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C[N+](C)(C)C(CCC1(=NC(=CN1)CC(N[eEF-2])C([eEF-2])=O))C(=O)[O-]</string> </molecule> </cml>
<atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom1" elementType="C" x2="5745.0" y2="-1296.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom2" elementType="O" x2="7142.0" y2="-1417.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom3" elementType="O" x2="0.0" y2="-1894.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom4" elementType="O" x2="2919.0" y2="-3740.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom5" elementType="O" x2="2402.0" y2="0.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom6" elementType="O" x2="893.0" y2="-666.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom7" elementType="O" x2="3734.0" y2="-975.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom8" elementType="O" x2="4985.0" y2="-1790.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom9" elementType="General-Glycoprotein-Substrates" x2="6402.0" y2="-5511.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom10" elementType="C" x2="715.0" y2="-2306.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom11" elementType="C" x2="3556.0" y2="-4265.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom12" elementType="N" x2="6414.0" y2="-2615.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom13" elementType="O" x2="6414.0" y2="-4265.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom14" elementType="O" x2="2135.0" y2="-2461.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom15" elementType="O" x2="4985.0" y2="-4265.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom16" elementType="O" x2="3556.0" y2="-2615.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom17" elementType="C" x2="6406.0" y2="-1790.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom18" elementType="C" x2="2314.0" y2="-820.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom19" elementType="C" x2="1559.0" y2="-1153.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom20" elementType="C" x2="2979.0" y2="-1308.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom21" elementType="C" x2="4985.0" y2="-2615.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom22" elementType="C" x2="1470.0" y2="-1974.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom23" elementType="C" x2="4270.0" y2="-3852.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom24" elementType="C" x2="2890.0" y2="-2127.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom25" elementType="C" x2="5699.0" y2="-3852.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom26" elementType="C" x2="5699.0" y2="-3027.0"/> <atom id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom27" elementType="C" x2="4270.0" y2="-3027.0"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond1" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom25 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom26" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond2" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom23 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom27" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond3" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom21 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom27" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond4" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom21 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom26" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond5" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom20 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom24" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond6" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom19 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom22" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond7" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom18 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom20" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond8" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom18 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom19" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond9" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom27 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom16" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond10" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom24 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom16" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond11" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom15 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom25" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond12" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom15 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom23" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond13" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom14 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom24" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond14" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom14 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom22" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond15" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom25 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom13" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond16" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom26 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom12" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond17" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom12 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom17" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond18" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom23 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom11" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond19" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom22 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom10" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond20" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom9 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom13" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond21" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom21 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom8" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond22" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom20 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom7" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond23" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom19 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom6" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond24" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom18 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom5" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond25" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom4 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom11" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond26" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom3 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom10" order="1"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond27" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom2 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom17" order="2"/> <bond id="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-bond28" atomRefs="B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom1 B-D-Gal-14-B-D-NAcGln-Glglycopeptides-atom17" order="1"/> <formula concise=""/> CC(=O)NC2(C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(CO)OC(O[a glycoprotein])2)
<cml> <molecule id="Heparan-GlcN-6-N-bisulfate" title="[heparan sulfate]-alpha-D-N-sulfoglucosamine-6-O-sulfate" formalCharge="-2" dictRef="dictHeparan-GlcN-6-N-bisulfate"> <atomArray> <atom id="Heparan-GlcN-6-N-bisulfate-atom1" elementType="O" x2="-259290.0" y2="-106070.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom2" elementType="C" x2="-330730.0" y2="-64820.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom3" elementType="C" x2="-330730.0" y2="17680.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom4" elementType="C" x2="-259290.0" y2="58930.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom5" elementType="C" x2="-187840.0" y2="17680.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom6" elementType="C" x2="-187840.0" y2="-64820.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom7" elementType="O" x2="-116390.0" y2="-106070.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom8" elementType="N" x2="-129500.0" y2="76020.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom9" elementType="O" x2="-259290.0" y2="141430.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom10" elementType="O" x2="-402180.0" y2="58930.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom11" elementType="C" x2="-389070.0" y2="-123160.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom12" elementType="O" x2="-460520.0" y2="-81910.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom13" elementType="R1" x2="-116390.0" y2="-188570.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom14" elementType="R2" x2="-402180.0" y2="141430.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom15" elementType="S" x2="-47000.0" y2="76020.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom16" elementType="O" x2="35500.0" y2="76020.0" formalCharge="-1"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom17" elementType="O" x2="-47000.0" y2="-6480.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom18" elementType="O" x2="-47000.0" y2="158520.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom19" elementType="S" x2="-543020.0" y2="-81910.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom20" elementType="O" x2="-625520.0" y2="-81910.0" formalCharge="-1"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom21" elementType="O" x2="-543020.0" y2="-164410.0"/> <atom id="Heparan-GlcN-6-N-bisulfate-atom22" elementType="O" x2="-543020.0" y2="590.0"/> </atomArray> <bondArray> <bond id="Heparan-GlcN-6-N-bisulfate-bond1" atomRefs="Heparan-GlcN-6-N-bisulfate-atom1 Heparan-GlcN-6-N-bisulfate-atom2" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond2" atomRefs="Heparan-GlcN-6-N-bisulfate-atom2 Heparan-GlcN-6-N-bisulfate-atom3" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond3" atomRefs="Heparan-GlcN-6-N-bisulfate-atom3 Heparan-GlcN-6-N-bisulfate-atom4" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond4" atomRefs="Heparan-GlcN-6-N-bisulfate-atom4 Heparan-GlcN-6-N-bisulfate-atom5" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond5" atomRefs="Heparan-GlcN-6-N-bisulfate-atom5 Heparan-GlcN-6-N-bisulfate-atom6" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond6" atomRefs="Heparan-GlcN-6-N-bisulfate-atom1 Heparan-GlcN-6-N-bisulfate-atom6" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond7" atomRefs="Heparan-GlcN-6-N-bisulfate-atom6 Heparan-GlcN-6-N-bisulfate-atom7" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond8" atomRefs="Heparan-GlcN-6-N-bisulfate-atom5 Heparan-GlcN-6-N-bisulfate-atom8" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond9" atomRefs="Heparan-GlcN-6-N-bisulfate-atom4 Heparan-GlcN-6-N-bisulfate-atom9" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond10" atomRefs="Heparan-GlcN-6-N-bisulfate-atom3 Heparan-GlcN-6-N-bisulfate-atom10" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond11" atomRefs="Heparan-GlcN-6-N-bisulfate-atom2 Heparan-GlcN-6-N-bisulfate-atom11" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond12" atomRefs="Heparan-GlcN-6-N-bisulfate-atom11 Heparan-GlcN-6-N-bisulfate-atom12" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond13" atomRefs="Heparan-GlcN-6-N-bisulfate-atom7 Heparan-GlcN-6-N-bisulfate-atom13" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond14" atomRefs="Heparan-GlcN-6-N-bisulfate-atom10 Heparan-GlcN-6-N-bisulfate-atom14" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond15" atomRefs="Heparan-GlcN-6-N-bisulfate-atom8 Heparan-GlcN-6-N-bisulfate-atom15" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond16" atomRefs="Heparan-GlcN-6-N-bisulfate-atom15 Heparan-GlcN-6-N-bisulfate-atom16" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond17" atomRefs="Heparan-GlcN-6-N-bisulfate-atom15 Heparan-GlcN-6-N-bisulfate-atom17" order="2"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond18" atomRefs="Heparan-GlcN-6-N-bisulfate-atom15 Heparan-GlcN-6-N-bisulfate-atom18" order="2"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond19" atomRefs="Heparan-GlcN-6-N-bisulfate-atom12 Heparan-GlcN-6-N-bisulfate-atom19" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond20" atomRefs="Heparan-GlcN-6-N-bisulfate-atom19 Heparan-GlcN-6-N-bisulfate-atom20" order="1"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond21" atomRefs="Heparan-GlcN-6-N-bisulfate-atom19 Heparan-GlcN-6-N-bisulfate-atom21" order="2"/> <bond id="Heparan-GlcN-6-N-bisulfate-bond22" atomRefs="Heparan-GlcN-6-N-bisulfate-atom19 Heparan-GlcN-6-N-bisulfate-atom22" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OS(=O)(=O)[O-])C1(C(O[R2])C(O)C(NS(=O)(=O)[O-])C(O[R1])O1)</string> </molecule> </cml>
4)-beta-D-glucosyl-(1<-->1)-ceramide" formalCharge="0" dictRef="dictLactosyl-Ceramides"> <atom id="Lactosyl-Ceramides-atom1" elementType="C" x2="0.0" y2="-91398.0"/> <atom id="Lactosyl-Ceramides-atom2" elementType="O" x2="81453.0" y2="-73340.0"/> <atom id="Lactosyl-Ceramides-atom3" elementType="O" x2="53217.0" y2="-26385.0"/> <atom id="Lactosyl-Ceramides-atom4" elementType="O" x2="74590.0" y2="-51705.0"/> <atom id="Lactosyl-Ceramides-atom5" elementType="O" x2="105766.0" y2="-78149.0"/> <atom id="Lactosyl-Ceramides-atom6" elementType="O" x2="77870.0" y2="0.0"/> <atom id="Lactosyl-Ceramides-atom7" elementType="O" x2="61591.0" y2="-3041.0"/> <atom id="Lactosyl-Ceramides-atom8" elementType="O" x2="88595.0" y2="-12737.0"/> <atom id="Lactosyl-Ceramides-atom9" elementType="O" x2="109969.0" y2="-38057.0"/> <atom id="Lactosyl-Ceramides-atom10" elementType="O" x2="99243.0" y2="-25320.0"/> <atom id="Lactosyl-Ceramides-atom11" elementType="R" x2="74292.0" y2="-61055.0"/> <atom id="Lactosyl-Ceramides-atom12" elementType="C" x2="91470.0" y2="-86399.0"/> <atom id="Lactosyl-Ceramides-atom13" elementType="C" x2="91482.0" y2="-78149.0"/> <atom id="Lactosyl-Ceramides-atom14" elementType="C" x2="7154.0" y2="-87280.0"/> <atom id="Lactosyl-Ceramides-atom15" elementType="C" x2="85726.0" y2="-91482.0"/> <atom id="Lactosyl-Ceramides-atom16" elementType="C" x2="56008.0" y2="-18624.0"/> <atom id="Lactosyl-Ceramides-atom17" elementType="C" x2="77382.0" y2="-43943.0"/> <atom id="Lactosyl-Ceramides-atom18" elementType="C" x2="14297.0" y2="-91410.0"/> <atom id="Lactosyl-Ceramides-atom19" elementType="C" x2="78590.0" y2="-87351.0"/> <atom id="Lactosyl-Ceramides-atom20" elementType="C" x2="21445.0" y2="-87292.0"/> <atom id="Lactosyl-Ceramides-atom21" elementType="C" x2="71441.0" y2="-91470.0"/> <atom id="Lactosyl-Ceramides-atom22" elementType="C" x2="28581.0" y2="-91422.0"/> <atom id="Lactosyl-Ceramides-atom23" elementType="C" x2="64299.0" y2="-87339.0"/> <atom id="Lactosyl-Ceramides-atom24" elementType="C" x2="35730.0" y2="-87303.0"/> <atom id="Lactosyl-Ceramides-atom25" elementType="C" x2="57151.0" y2="-91452.0"/> <atom id="Lactosyl-Ceramides-atom26" elementType="C" x2="42866.0" y2="-91440.0"/> <atom id="Lactosyl-Ceramides-atom27" elementType="C" x2="50014.0" y2="-87321.0"/> <atom id="Lactosyl-Ceramides-atom28" elementType="C" x2="105766.0" y2="-61656.0"/> <atom id="Lactosyl-Ceramides-atom29" elementType="N" x2="88595.0" y2="-60966.0"/> <atom id="Lactosyl-Ceramides-atom30" elementType="O" x2="105766.0" y2="-53407.0"/> <atom id="Lactosyl-Ceramides-atom31" elementType="O" x2="69448.0" y2="-23463.0"/> <atom id="Lactosyl-Ceramides-atom32" elementType="O" x2="90821.0" y2="-48782.0"/> <atom id="Lactosyl-Ceramides-atom33" elementType="O" x2="82970.0" y2="-28361.0"/> <atom id="Lactosyl-Ceramides-atom34" elementType="C" x2="81453.0" y2="-65091.0"/> <atom id="Lactosyl-Ceramides-atom35" elementType="C" x2="98624.0" y2="-74025.0"/> <atom id="Lactosyl-Ceramides-atom36" elementType="C" x2="75096.0" y2="-7767.0"/> <atom id="Lactosyl-Ceramides-atom37" elementType="C" x2="66948.0" y2="-9315.0"/> <atom id="Lactosyl-Ceramides-atom38" elementType="C" x2="80477.0" y2="-14184.0"/> <atom id="Lactosyl-Ceramides-atom39" elementType="C" x2="101850.0" y2="-39503.0"/> <atom id="Lactosyl-Ceramides-atom40" elementType="C" x2="96470.0" y2="-33087.0"/> <atom id="Lactosyl-Ceramides-atom41" elementType="C" x2="98624.0" y2="-65781.0"/> <atom id="Lactosyl-Ceramides-atom42" elementType="C" x2="64127.0" y2="-17165.0"/> <atom id="Lactosyl-Ceramides-atom43" elementType="C" x2="85500.0" y2="-42485.0"/> <atom id="Lactosyl-Ceramides-atom44" elementType="C" x2="99029.0" y2="-47354.0"/> <atom id="Lactosyl-Ceramides-atom45" elementType="C" x2="77655.0" y2="-22028.0"/> <atom id="Lactosyl-Ceramides-atom46" elementType="C" x2="88321.0" y2="-34635.0"/> <bond id="Lactosyl-Ceramides-bond1" atomRefs="Lactosyl-Ceramides-atom43 Lactosyl-Ceramides-atom46" order="1"/> <bond id="Lactosyl-Ceramides-bond2" atomRefs="Lactosyl-Ceramides-atom40 Lactosyl-Ceramides-atom46" order="1"/> <bond id="Lactosyl-Ceramides-bond3" atomRefs="Lactosyl-Ceramides-atom39 Lactosyl-Ceramides-atom44" order="1"/> <bond id="Lactosyl-Ceramides-bond4" atomRefs="Lactosyl-Ceramides-atom39 Lactosyl-Ceramides-atom40" order="1"/> <bond id="Lactosyl-Ceramides-bond5" atomRefs="Lactosyl-Ceramides-atom38 Lactosyl-Ceramides-atom45" order="1"/> <bond id="Lactosyl-Ceramides-bond6" atomRefs="Lactosyl-Ceramides-atom37 Lactosyl-Ceramides-atom42" order="1"/> <bond id="Lactosyl-Ceramides-bond7" atomRefs="Lactosyl-Ceramides-atom36 Lactosyl-Ceramides-atom38" order="1"/> <bond id="Lactosyl-Ceramides-bond8" atomRefs="Lactosyl-Ceramides-atom36 Lactosyl-Ceramides-atom37" order="1"/> <bond id="Lactosyl-Ceramides-bond9" atomRefs="Lactosyl-Ceramides-atom35 Lactosyl-Ceramides-atom41" order="1"/> <bond id="Lactosyl-Ceramides-bond10" atomRefs="Lactosyl-Ceramides-atom46 Lactosyl-Ceramides-atom33" order="1"/> <bond id="Lactosyl-Ceramides-bond11" atomRefs="Lactosyl-Ceramides-atom45 Lactosyl-Ceramides-atom33" order="1"/> <bond id="Lactosyl-Ceramides-bond12" atomRefs="Lactosyl-Ceramides-atom32 Lactosyl-Ceramides-atom44" order="1"/> <bond id="Lactosyl-Ceramides-bond13" atomRefs="Lactosyl-Ceramides-atom32 Lactosyl-Ceramides-atom43" order="1"/> <bond id="Lactosyl-Ceramides-bond14" atomRefs="Lactosyl-Ceramides-atom31 Lactosyl-Ceramides-atom45" order="1"/> <bond id="Lactosyl-Ceramides-bond15" atomRefs="Lactosyl-Ceramides-atom31 Lactosyl-Ceramides-atom42" order="1"/> <bond id="Lactosyl-Ceramides-bond16" atomRefs="Lactosyl-Ceramides-atom44 Lactosyl-Ceramides-atom30" order="1"/> <bond id="Lactosyl-Ceramides-bond17" atomRefs="Lactosyl-Ceramides-atom41 Lactosyl-Ceramides-atom29" order="1"/> <bond id="Lactosyl-Ceramides-bond18" atomRefs="Lactosyl-Ceramides-atom29 Lactosyl-Ceramides-atom34" order="1"/> <bond id="Lactosyl-Ceramides-bond19" atomRefs="Lactosyl-Ceramides-atom28 Lactosyl-Ceramides-atom41" order="1"/> <bond id="Lactosyl-Ceramides-bond20" atomRefs="Lactosyl-Ceramides-atom28 Lactosyl-Ceramides-atom30" order="1"/> <bond id="Lactosyl-Ceramides-bond21" atomRefs="Lactosyl-Ceramides-atom26 Lactosyl-Ceramides-atom27" order="1"/> <bond id="Lactosyl-Ceramides-bond22" atomRefs="Lactosyl-Ceramides-atom25 Lactosyl-Ceramides-atom27" order="1"/> <bond id="Lactosyl-Ceramides-bond23" atomRefs="Lactosyl-Ceramides-atom24 Lactosyl-Ceramides-atom26" order="1"/> <bond id="Lactosyl-Ceramides-bond24" atomRefs="Lactosyl-Ceramides-atom23 Lactosyl-Ceramides-atom25" order="1"/> <bond id="Lactosyl-Ceramides-bond25" atomRefs="Lactosyl-Ceramides-atom22 Lactosyl-Ceramides-atom24" order="1"/> <bond id="Lactosyl-Ceramides-bond26" atomRefs="Lactosyl-Ceramides-atom21 Lactosyl-Ceramides-atom23" order="1"/> <bond id="Lactosyl-Ceramides-bond27" atomRefs="Lactosyl-Ceramides-atom20 Lactosyl-Ceramides-atom22" order="1"/> <bond id="Lactosyl-Ceramides-bond28" atomRefs="Lactosyl-Ceramides-atom19 Lactosyl-Ceramides-atom21" order="1"/> <bond id="Lactosyl-Ceramides-bond29" atomRefs="Lactosyl-Ceramides-atom18 Lactosyl-Ceramides-atom20" order="1"/> <bond id="Lactosyl-Ceramides-bond30" atomRefs="Lactosyl-Ceramides-atom43 Lactosyl-Ceramides-atom17" order="1"/> <bond id="Lactosyl-Ceramides-bond31" atomRefs="Lactosyl-Ceramides-atom42 Lactosyl-Ceramides-atom16" order="1"/> <bond id="Lactosyl-Ceramides-bond32" atomRefs="Lactosyl-Ceramides-atom15 Lactosyl-Ceramides-atom19" order="1"/> <bond id="Lactosyl-Ceramides-bond33" atomRefs="Lactosyl-Ceramides-atom14 Lactosyl-Ceramides-atom18" order="1"/> <bond id="Lactosyl-Ceramides-bond34" atomRefs="Lactosyl-Ceramides-atom13 Lactosyl-Ceramides-atom35" order="1"/> <bond id="Lactosyl-Ceramides-bond35" atomRefs="Lactosyl-Ceramides-atom12 Lactosyl-Ceramides-atom15" order="1"/> <bond id="Lactosyl-Ceramides-bond36" atomRefs="Lactosyl-Ceramides-atom12 Lactosyl-Ceramides-atom13" order="2"/> <bond id="Lactosyl-Ceramides-bond37" atomRefs="Lactosyl-Ceramides-atom11 Lactosyl-Ceramides-atom34" order="1"/> <bond id="Lactosyl-Ceramides-bond38" atomRefs="Lactosyl-Ceramides-atom40 Lactosyl-Ceramides-atom10" order="1"/> <bond id="Lactosyl-Ceramides-bond39" atomRefs="Lactosyl-Ceramides-atom39 Lactosyl-Ceramides-atom9" order="1"/> <bond id="Lactosyl-Ceramides-bond40" atomRefs="Lactosyl-Ceramides-atom38 Lactosyl-Ceramides-atom8" order="1"/> <bond id="Lactosyl-Ceramides-bond41" atomRefs="Lactosyl-Ceramides-atom37 Lactosyl-Ceramides-atom7" order="1"/> <bond id="Lactosyl-Ceramides-bond42" atomRefs="Lactosyl-Ceramides-atom36 Lactosyl-Ceramides-atom6" order="1"/> <bond id="Lactosyl-Ceramides-bond43" atomRefs="Lactosyl-Ceramides-atom35 Lactosyl-Ceramides-atom5" order="1"/> <bond id="Lactosyl-Ceramides-bond44" atomRefs="Lactosyl-Ceramides-atom4 Lactosyl-Ceramides-atom17" order="1"/> <bond id="Lactosyl-Ceramides-bond45" atomRefs="Lactosyl-Ceramides-atom3 Lactosyl-Ceramides-atom16" order="1"/> <bond id="Lactosyl-Ceramides-bond46" atomRefs="Lactosyl-Ceramides-atom2 Lactosyl-Ceramides-atom34" order="2"/> <bond id="Lactosyl-Ceramides-bond47" atomRefs="Lactosyl-Ceramides-atom1 Lactosyl-Ceramides-atom14" order="1"/> <formula concise=""/> CCCCCCCCCCCCCC=CC(O)C(COC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)2))NC(=O)[R]
<cml> <molecule id="Steryl-Esters" title="a steryl-ester" formalCharge="0" dictRef="dictSteryl-Esters"> <atomArray> <atom id="Steryl-Esters-atom1" elementType="C" x2="9700.0" y2="-5600.0"/> <atom id="Steryl-Esters-atom2" elementType="C" x2="6054.0" y2="-3500.0"/> <atom id="Steryl-Esters-atom3" elementType="O" x2="1212.0" y2="-2100.0"/> <atom id="Steryl-Esters-atom4" elementType="R" x2="0.0" y2="0.0"/> <atom id="Steryl-Esters-atom5" elementType="R" x2="11464.0" y2="-5964.0"/> <atom id="Steryl-Esters-atom6" elementType="C" x2="11854.0" y2="-3500.0"/> <atom id="Steryl-Esters-atom7" elementType="C" x2="3637.0" y2="-2100.0"/> <atom id="Steryl-Esters-atom8" elementType="C" x2="7275.0" y2="0.0"/> <atom id="Steryl-Esters-atom9" elementType="C" x2="8487.0" y2="-700.0"/> <atom id="Steryl-Esters-atom10" elementType="C" x2="11031.0" y2="-2367.0"/> <atom id="Steryl-Esters-atom11" elementType="C" x2="7275.0" y2="-4200.0"/> <atom id="Steryl-Esters-atom12" elementType="C" x2="4850.0" y2="-2800.0"/> <atom id="Steryl-Esters-atom13" elementType="C" x2="8487.0" y2="-4900.0"/> <atom id="Steryl-Esters-atom14" elementType="C" x2="4850.0" y2="0.0"/> <atom id="Steryl-Esters-atom15" elementType="O" x2="2425.0" y2="0.0"/> <atom id="Steryl-Esters-atom16" elementType="C" x2="1212.0" y2="-700.0"/> <atom id="Steryl-Esters-atom17" elementType="C" x2="3637.0" y2="-700.0"/> <atom id="Steryl-Esters-atom18" elementType="C" x2="11031.0" y2="-4633.0"/> <atom id="Steryl-Esters-atom19" elementType="C" x2="6062.0" y2="-700.0"/> <atom id="Steryl-Esters-atom20" elementType="C" x2="8487.0" y2="-2100.0"/> <atom id="Steryl-Esters-atom21" elementType="C" x2="9700.0" y2="-2800.0"/> <atom id="Steryl-Esters-atom22" elementType="C" x2="7275.0" y2="-2800.0"/> <atom id="Steryl-Esters-atom23" elementType="C" x2="9700.0" y2="-4200.0"/> <atom id="Steryl-Esters-atom24" elementType="C" x2="6062.0" y2="-2100.0"/> </atomArray> <bondArray> <bond id="Steryl-Esters-bond1" atomRefs="Steryl-Esters-atom22 Steryl-Esters-atom24" order="1"/> <bond id="Steryl-Esters-bond2" atomRefs="Steryl-Esters-atom21 Steryl-Esters-atom23" order="1"/> <bond id="Steryl-Esters-bond3" atomRefs="Steryl-Esters-atom20 Steryl-Esters-atom22" order="1"/> <bond id="Steryl-Esters-bond4" atomRefs="Steryl-Esters-atom20 Steryl-Esters-atom21" order="1"/> <bond id="Steryl-Esters-bond5" atomRefs="Steryl-Esters-atom19 Steryl-Esters-atom24" order="1"/> <bond id="Steryl-Esters-bond6" atomRefs="Steryl-Esters-atom18 Steryl-Esters-atom23" order="1"/> <bond id="Steryl-Esters-bond7" atomRefs="Steryl-Esters-atom15 Steryl-Esters-atom17" order="1"/> <bond id="Steryl-Esters-bond8" atomRefs="Steryl-Esters-atom15 Steryl-Esters-atom16" order="1"/> <bond id="Steryl-Esters-bond9" atomRefs="Steryl-Esters-atom14 Steryl-Esters-atom19" order="1"/> <bond id="Steryl-Esters-bond10" atomRefs="Steryl-Esters-atom14 Steryl-Esters-atom17" order="1"/> <bond id="Steryl-Esters-bond11" atomRefs="Steryl-Esters-atom13 Steryl-Esters-atom23" order="1"/> <bond id="Steryl-Esters-bond12" atomRefs="Steryl-Esters-atom12 Steryl-Esters-atom24" order="1"/> <bond id="Steryl-Esters-bond13" atomRefs="Steryl-Esters-atom11 Steryl-Esters-atom22" order="1"/> <bond id="Steryl-Esters-bond14" atomRefs="Steryl-Esters-atom11 Steryl-Esters-atom13" order="1"/> <bond id="Steryl-Esters-bond15" atomRefs="Steryl-Esters-atom10 Steryl-Esters-atom21" order="1"/> <bond id="Steryl-Esters-bond16" atomRefs="Steryl-Esters-atom9 Steryl-Esters-atom20" order="1"/> <bond id="Steryl-Esters-bond17" atomRefs="Steryl-Esters-atom8 Steryl-Esters-atom19" order="1"/> <bond id="Steryl-Esters-bond18" atomRefs="Steryl-Esters-atom8 Steryl-Esters-atom9" order="1"/> <bond id="Steryl-Esters-bond19" atomRefs="Steryl-Esters-atom7 Steryl-Esters-atom17" order="1"/> <bond id="Steryl-Esters-bond20" atomRefs="Steryl-Esters-atom7 Steryl-Esters-atom12" order="1"/> <bond id="Steryl-Esters-bond21" atomRefs="Steryl-Esters-atom6 Steryl-Esters-atom18" order="1"/> <bond id="Steryl-Esters-bond22" atomRefs="Steryl-Esters-atom6 Steryl-Esters-atom10" order="1"/> <bond id="Steryl-Esters-bond23" atomRefs="Steryl-Esters-atom5 Steryl-Esters-atom18" order="1"/> <bond id="Steryl-Esters-bond24" atomRefs="Steryl-Esters-atom4 Steryl-Esters-atom16" order="1"/> <bond id="Steryl-Esters-bond25" atomRefs="Steryl-Esters-atom3 Steryl-Esters-atom16" order="2"/> <bond id="Steryl-Esters-bond26" atomRefs="Steryl-Esters-atom2 Steryl-Esters-atom24" order="1"/> <bond id="Steryl-Esters-bond27" atomRefs="Steryl-Esters-atom1 Steryl-Esters-atom23" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC34(CCC2(C(CCC1(CC(CCC(C)12)OC(=O)[R]))C(CCC([R])3)4))</string> </molecule> </cml>
<atom id="PROSTAGLANDIN-H2-atom1" elementType="C" x2="7202.0" y2="-1263.0"/> <atom id="PROSTAGLANDIN-H2-atom2" elementType="O" x2="6324.0" y2="-1467.0"/> <atom id="PROSTAGLANDIN-H2-atom3" elementType="O" x2="6914.0" y2="-2573.0" formalCharge="-1"/> <atom id="PROSTAGLANDIN-H2-atom4" elementType="O" x2="3691.0" y2="0.0"/> <atom id="PROSTAGLANDIN-H2-atom5" elementType="C" x2="3835.0" y2="-2164.0"/> <atom id="PROSTAGLANDIN-H2-atom6" elementType="C" x2="3006.0" y2="-2164.0"/> <atom id="PROSTAGLANDIN-H2-atom7" elementType="C" x2="3006.0" y2="-1263.0"/> <atom id="PROSTAGLANDIN-H2-atom8" elementType="C" x2="2320.0" y2="-830.0"/> <atom id="PROSTAGLANDIN-H2-atom9" elementType="C" x2="6493.0" y2="-830.0"/> <atom id="PROSTAGLANDIN-H2-atom10" elementType="C" x2="4412.0" y2="-2573.0"/> <atom id="PROSTAGLANDIN-H2-atom11" elementType="C" x2="5747.0" y2="-1263.0"/> <atom id="PROSTAGLANDIN-H2-atom12" elementType="C" x2="5050.0" y2="-2164.0"/> <atom id="PROSTAGLANDIN-H2-atom13" elementType="C" x2="5038.0" y2="-830.0"/> <atom id="PROSTAGLANDIN-H2-atom14" elementType="C" x2="2284.0" y2="-2573.0"/> <atom id="PROSTAGLANDIN-H2-atom15" elementType="C" x2="5675.0" y2="-2573.0"/> <atom id="PROSTAGLANDIN-H2-atom16" elementType="C" x2="4352.0" y2="-1263.0"/> <atom id="PROSTAGLANDIN-H2-atom17" elementType="C" x2="336.0" y2="-1671.0"/> <atom id="PROSTAGLANDIN-H2-atom18" elementType="O" x2="0.0" y2="-1010.0"/> <atom id="PROSTAGLANDIN-H2-atom19" elementType="O" x2="0.0" y2="-2333.0"/> <atom id="PROSTAGLANDIN-H2-atom20" elementType="C" x2="6324.0" y2="-2164.0"/> <atom id="PROSTAGLANDIN-H2-atom21" elementType="C" x2="3691.0" y2="-830.0"/> <atom id="PROSTAGLANDIN-H2-atom22" elementType="C" x2="1611.0" y2="-1263.0"/> <atom id="PROSTAGLANDIN-H2-atom23" elementType="C" x2="830.0" y2="-998.0"/> <atom id="PROSTAGLANDIN-H2-atom24" elementType="C" x2="830.0" y2="-2333.0"/> <atom id="PROSTAGLANDIN-H2-atom25" elementType="C" x2="1611.0" y2="-2080.0"/> <bond id="PROSTAGLANDIN-H2-bond1" atomRefs="PROSTAGLANDIN-H2-atom24 PROSTAGLANDIN-H2-atom25" order="1"/> <bond id="PROSTAGLANDIN-H2-bond2" atomRefs="PROSTAGLANDIN-H2-atom22 PROSTAGLANDIN-H2-atom25" order="1"/> <bond id="PROSTAGLANDIN-H2-bond3" atomRefs="PROSTAGLANDIN-H2-atom22 PROSTAGLANDIN-H2-atom23" order="1"/> <bond id="PROSTAGLANDIN-H2-bond4" atomRefs="PROSTAGLANDIN-H2-atom24 PROSTAGLANDIN-H2-atom19" order="1"/> <bond id="PROSTAGLANDIN-H2-bond5" atomRefs="PROSTAGLANDIN-H2-atom23 PROSTAGLANDIN-H2-atom18" order="1"/> <bond id="PROSTAGLANDIN-H2-bond6" atomRefs="PROSTAGLANDIN-H2-atom18 PROSTAGLANDIN-H2-atom19" order="1"/> <bond id="PROSTAGLANDIN-H2-bond7" atomRefs="PROSTAGLANDIN-H2-atom17 PROSTAGLANDIN-H2-atom24" order="1"/> <bond id="PROSTAGLANDIN-H2-bond8" atomRefs="PROSTAGLANDIN-H2-atom17 PROSTAGLANDIN-H2-atom23" order="1"/> <bond id="PROSTAGLANDIN-H2-bond9" atomRefs="PROSTAGLANDIN-H2-atom16 PROSTAGLANDIN-H2-atom21" order="1"/> <bond id="PROSTAGLANDIN-H2-bond10" atomRefs="PROSTAGLANDIN-H2-atom15 PROSTAGLANDIN-H2-atom20" order="1"/> <bond id="PROSTAGLANDIN-H2-bond11" atomRefs="PROSTAGLANDIN-H2-atom25 PROSTAGLANDIN-H2-atom14" order="1"/> <bond id="PROSTAGLANDIN-H2-bond12" atomRefs="PROSTAGLANDIN-H2-atom13 PROSTAGLANDIN-H2-atom16" order="1"/> <bond id="PROSTAGLANDIN-H2-bond13" atomRefs="PROSTAGLANDIN-H2-atom12 PROSTAGLANDIN-H2-atom15" order="1"/> <bond id="PROSTAGLANDIN-H2-bond14" atomRefs="PROSTAGLANDIN-H2-atom11 PROSTAGLANDIN-H2-atom13" order="1"/> <bond id="PROSTAGLANDIN-H2-bond15" atomRefs="PROSTAGLANDIN-H2-atom10 PROSTAGLANDIN-H2-atom12" order="1"/> <bond id="PROSTAGLANDIN-H2-bond16" atomRefs="PROSTAGLANDIN-H2-atom9 PROSTAGLANDIN-H2-atom11" order="1"/> <bond id="PROSTAGLANDIN-H2-bond17" atomRefs="PROSTAGLANDIN-H2-atom22 PROSTAGLANDIN-H2-atom8" order="1"/> <bond id="PROSTAGLANDIN-H2-bond18" atomRefs="PROSTAGLANDIN-H2-atom7 PROSTAGLANDIN-H2-atom21" order="1"/> <bond id="PROSTAGLANDIN-H2-bond19" atomRefs="PROSTAGLANDIN-H2-atom7 PROSTAGLANDIN-H2-atom8" order="2"/> <bond id="PROSTAGLANDIN-H2-bond20" atomRefs="PROSTAGLANDIN-H2-atom6 PROSTAGLANDIN-H2-atom14" order="1"/> <bond id="PROSTAGLANDIN-H2-bond21" atomRefs="PROSTAGLANDIN-H2-atom5 PROSTAGLANDIN-H2-atom10" order="1"/> <bond id="PROSTAGLANDIN-H2-bond22" atomRefs="PROSTAGLANDIN-H2-atom5 PROSTAGLANDIN-H2-atom6" order="2"/> <bond id="PROSTAGLANDIN-H2-bond23" atomRefs="PROSTAGLANDIN-H2-atom4 PROSTAGLANDIN-H2-atom21" order="1"/> <bond id="PROSTAGLANDIN-H2-bond24" atomRefs="PROSTAGLANDIN-H2-atom3 PROSTAGLANDIN-H2-atom20" order="1"/> <bond id="PROSTAGLANDIN-H2-bond25" atomRefs="PROSTAGLANDIN-H2-atom2 PROSTAGLANDIN-H2-atom20" order="2"/> <bond id="PROSTAGLANDIN-H2-bond26" atomRefs="PROSTAGLANDIN-H2-atom1 PROSTAGLANDIN-H2-atom9" order="1"/> <formula concise="H 31 O 5 C 20"/> 351.462 CCCCCC(O)C=CC2(C1(CC(OO1)C(CC=CCCCC(=O)[O-])2))
<atom id="DIHYDRO-SPHINGOSINE-atom1" elementType="C" x2="0.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom2" elementType="N" x2="11474.0" y2="-2072.0" formalCharge="1"/> <atom id="DIHYDRO-SPHINGOSINE-atom3" elementType="O" x2="12916.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom4" elementType="O" x2="10761.0" y2="0.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom5" elementType="C" x2="713.0" y2="-829.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom6" elementType="C" x2="1426.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom7" elementType="C" x2="2139.0" y2="-829.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom8" elementType="C" x2="2868.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom9" elementType="C" x2="3581.0" y2="-829.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom10" elementType="C" x2="4294.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom11" elementType="C" x2="5024.0" y2="-829.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom12" elementType="C" x2="5737.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom13" elementType="C" x2="6450.0" y2="-829.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom14" elementType="C" x2="7163.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom15" elementType="C" x2="7892.0" y2="-829.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom16" elementType="C" x2="8606.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom17" elementType="C" x2="9318.0" y2="-829.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom18" elementType="C" x2="12204.0" y2="-829.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom19" elementType="C" x2="10048.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom20" elementType="C" x2="11474.0" y2="-1244.0"/> <atom id="DIHYDRO-SPHINGOSINE-atom21" elementType="C" x2="10761.0" y2="-829.0"/> <bond id="DIHYDRO-SPHINGOSINE-bond1" atomRefs="DIHYDRO-SPHINGOSINE-atom20 DIHYDRO-SPHINGOSINE-atom21" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond2" atomRefs="DIHYDRO-SPHINGOSINE-atom19 DIHYDRO-SPHINGOSINE-atom21" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond3" atomRefs="DIHYDRO-SPHINGOSINE-atom18 DIHYDRO-SPHINGOSINE-atom20" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond4" atomRefs="DIHYDRO-SPHINGOSINE-atom17 DIHYDRO-SPHINGOSINE-atom19" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond5" atomRefs="DIHYDRO-SPHINGOSINE-atom16 DIHYDRO-SPHINGOSINE-atom17" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond6" atomRefs="DIHYDRO-SPHINGOSINE-atom15 DIHYDRO-SPHINGOSINE-atom16" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond7" atomRefs="DIHYDRO-SPHINGOSINE-atom14 DIHYDRO-SPHINGOSINE-atom15" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond8" atomRefs="DIHYDRO-SPHINGOSINE-atom13 DIHYDRO-SPHINGOSINE-atom14" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond9" atomRefs="DIHYDRO-SPHINGOSINE-atom12 DIHYDRO-SPHINGOSINE-atom13" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond10" atomRefs="DIHYDRO-SPHINGOSINE-atom11 DIHYDRO-SPHINGOSINE-atom12" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond11" atomRefs="DIHYDRO-SPHINGOSINE-atom10 DIHYDRO-SPHINGOSINE-atom11" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond12" atomRefs="DIHYDRO-SPHINGOSINE-atom9 DIHYDRO-SPHINGOSINE-atom10" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond13" atomRefs="DIHYDRO-SPHINGOSINE-atom8 DIHYDRO-SPHINGOSINE-atom9" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond14" atomRefs="DIHYDRO-SPHINGOSINE-atom7 DIHYDRO-SPHINGOSINE-atom8" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond15" atomRefs="DIHYDRO-SPHINGOSINE-atom6 DIHYDRO-SPHINGOSINE-atom7" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond16" atomRefs="DIHYDRO-SPHINGOSINE-atom5 DIHYDRO-SPHINGOSINE-atom6" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond17" atomRefs="DIHYDRO-SPHINGOSINE-atom4 DIHYDRO-SPHINGOSINE-atom21" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond18" atomRefs="DIHYDRO-SPHINGOSINE-atom3 DIHYDRO-SPHINGOSINE-atom18" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond19" atomRefs="DIHYDRO-SPHINGOSINE-atom2 DIHYDRO-SPHINGOSINE-atom20" order="1"/> <bond id="DIHYDRO-SPHINGOSINE-bond20" atomRefs="DIHYDRO-SPHINGOSINE-atom1 DIHYDRO-SPHINGOSINE-atom5" order="1"/> <formula concise="H 40 O 2 N 1 C 18"/> 302.519 CCCCCCCCCCCCCCCC(O)C([N+])CO
<atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom1" elementType="C" x2="0.0" y2="-3814.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom2" elementType="C" x2="3349.0" y2="0.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom3" elementType="O" x2="632.0" y2="-5172.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom4" elementType="O" x2="4565.0" y2="-702.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom5" elementType="O" x2="4959.0" y2="-2865.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom6" elementType="O" x2="5498.0" y2="-4316.0" formalCharge="-1"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom7" elementType="O" x2="1675.0" y2="-2111.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom8" elementType="O" x2="1684.0" y2="-2855.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom9" elementType="O" x2="2512.0" y2="-4660.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom10" elementType="O" x2="4475.0" y2="-5116.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom11" elementType="C" x2="2521.0" y2="-1404.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom12" elementType="N" x2="1275.0" y2="-3692.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom13" elementType="O" x2="3349.0" y2="-1404.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom14" elementType="O" x2="3796.0" y2="-3414.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom15" elementType="C" x2="632.0" y2="-4344.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom16" elementType="C" x2="3754.0" y2="-702.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom17" elementType="C" x2="4959.0" y2="-3692.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom18" elementType="C" x2="2521.0" y2="-2111.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom19" elementType="C" x2="2521.0" y2="-2855.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom20" elementType="C" x2="3796.0" y2="-5153.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom21" elementType="C" x2="2512.0" y2="-5153.0"/> <atom id="N-ACETYL-O-ACETYLNEURAMINATE-atom22" elementType="C" x2="1851.0" y2="-4288.0"/> <atom 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N-ACETYL-O-ACETYLNEURAMINATE-atom19" order="1"/> <bond id="N-ACETYL-O-ACETYLNEURAMINATE-bond7" atomRefs="N-ACETYL-O-ACETYLNEURAMINATE-atom17 N-ACETYL-O-ACETYLNEURAMINATE-atom24" order="1"/> <bond id="N-ACETYL-O-ACETYLNEURAMINATE-bond8" atomRefs="N-ACETYL-O-ACETYLNEURAMINATE-atom14 N-ACETYL-O-ACETYLNEURAMINATE-atom24" order="1"/> <bond id="N-ACETYL-O-ACETYLNEURAMINATE-bond9" atomRefs="N-ACETYL-O-ACETYLNEURAMINATE-atom14 N-ACETYL-O-ACETYLNEURAMINATE-atom23" order="1"/> <bond id="N-ACETYL-O-ACETYLNEURAMINATE-bond10" atomRefs="N-ACETYL-O-ACETYLNEURAMINATE-atom13 N-ACETYL-O-ACETYLNEURAMINATE-atom16" order="1"/> <bond id="N-ACETYL-O-ACETYLNEURAMINATE-bond11" atomRefs="N-ACETYL-O-ACETYLNEURAMINATE-atom12 N-ACETYL-O-ACETYLNEURAMINATE-atom22" order="1"/> <bond id="N-ACETYL-O-ACETYLNEURAMINATE-bond12" atomRefs="N-ACETYL-O-ACETYLNEURAMINATE-atom12 N-ACETYL-O-ACETYLNEURAMINATE-atom15" order="1"/> <bond id="N-ACETYL-O-ACETYLNEURAMINATE-bond13" atomRefs="N-ACETYL-O-ACETYLNEURAMINATE-atom11 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METHACRYLYL-COA-atom26" order="1"/> <bond id="METHACRYLYL-COA-bond47" atomRefs="METHACRYLYL-COA-atom9 METHACRYLYL-COA-atom25" order="1"/> <bond id="METHACRYLYL-COA-bond48" atomRefs="METHACRYLYL-COA-atom8 METHACRYLYL-COA-atom52" order="1"/> <bond id="METHACRYLYL-COA-bond49" atomRefs="METHACRYLYL-COA-atom7 METHACRYLYL-COA-atom30" order="2"/> <bond id="METHACRYLYL-COA-bond50" atomRefs="METHACRYLYL-COA-atom6 METHACRYLYL-COA-atom8" order="2"/> <bond id="METHACRYLYL-COA-bond51" atomRefs="METHACRYLYL-COA-atom5 METHACRYLYL-COA-atom43" order="1"/> <bond id="METHACRYLYL-COA-bond52" atomRefs="METHACRYLYL-COA-atom4 METHACRYLYL-COA-atom34" order="1"/> <bond id="METHACRYLYL-COA-bond53" atomRefs="METHACRYLYL-COA-atom2 METHACRYLYL-COA-atom42" order="1"/> <bond id="METHACRYLYL-COA-bond54" atomRefs="METHACRYLYL-COA-atom1 METHACRYLYL-COA-atom26" order="1"/> <bond id="METHACRYLYL-COA-bond55" atomRefs="METHACRYLYL-COA-atom1 METHACRYLYL-COA-atom3" order="1"/> <formula concise="H 36 S 1 P 3 N 7 O 17 C 25"/> 831.577 C(NC(CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(N)=NC=NC=12)))O3)O)OP(=O)([O-])[O-]))=O)CSC(=O)C(=C)C
<cml> <molecule id="PROTEIN-L-CITRULLINE" title="a [protein]-L-citrulline" formalCharge="0" dictRef="dictPROTEIN-L-CITRULLINE"> <atomArray> <atom id="PROTEIN-L-CITRULLINE-atom1" elementType="C" x2="11697.0" y2="-35420.0"/> <atom id="PROTEIN-L-CITRULLINE-atom2" elementType="C" x2="-54201.0" y2="-73311.0"/> <atom id="PROTEIN-L-CITRULLINE-atom3" elementType="O" x2="-75947.0" y2="-60461.0"/> <atom id="PROTEIN-L-CITRULLINE-atom4" elementType="C" x2="77595.0" y2="-22570.0"/> <atom id="PROTEIN-L-CITRULLINE-atom5" elementType="C" x2="33773.0" y2="-22570.0"/> <atom id="PROTEIN-L-CITRULLINE-atom6" elementType="Protein" x2="-54201.0" y2="-100000.0"/> <atom id="PROTEIN-L-CITRULLINE-atom7" elementType="Protein" x2="-100000.0" y2="-17957.0"/> <atom id="PROTEIN-L-CITRULLINE-atom8" elementType="O" x2="-54201.0" y2="2801.0"/> <atom id="PROTEIN-L-CITRULLINE-atom9" elementType="N" x2="-32125.0" y2="-60461.0"/> <atom id="PROTEIN-L-CITRULLINE-atom10" elementType="C" x2="-10049.0" y2="-22570.0"/> <atom id="PROTEIN-L-CITRULLINE-atom11" elementType="N" x2="55848.0" y2="-35420.0"/> <atom id="PROTEIN-L-CITRULLINE-atom12" elementType="N" x2="-75947.0" y2="-35420.0"/> <atom id="PROTEIN-L-CITRULLINE-atom13" elementType="N" x2="99671.0" y2="-35420.0"/> <atom id="PROTEIN-L-CITRULLINE-atom14" elementType="C" x2="-32125.0" y2="-35420.0"/> <atom id="PROTEIN-L-CITRULLINE-atom15" elementType="C" x2="-54201.0" y2="-22570.0"/> <atom id="PROTEIN-L-CITRULLINE-atom16" elementType="O" x2="77595.0" y2="2801.0"/> </atomArray> <bondArray> <bond id="PROTEIN-L-CITRULLINE-bond1" atomRefs="PROTEIN-L-CITRULLINE-atom16 PROTEIN-L-CITRULLINE-atom4" order="2"/> <bond id="PROTEIN-L-CITRULLINE-bond2" atomRefs="PROTEIN-L-CITRULLINE-atom15 PROTEIN-L-CITRULLINE-atom14" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond3" atomRefs="PROTEIN-L-CITRULLINE-atom14 PROTEIN-L-CITRULLINE-atom9" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond4" atomRefs="PROTEIN-L-CITRULLINE-atom13 PROTEIN-L-CITRULLINE-atom4" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond5" atomRefs="PROTEIN-L-CITRULLINE-atom12 PROTEIN-L-CITRULLINE-atom7" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond6" atomRefs="PROTEIN-L-CITRULLINE-atom12 PROTEIN-L-CITRULLINE-atom15" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond7" atomRefs="PROTEIN-L-CITRULLINE-atom11 PROTEIN-L-CITRULLINE-atom4" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond8" atomRefs="PROTEIN-L-CITRULLINE-atom10 PROTEIN-L-CITRULLINE-atom14" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond9" atomRefs="PROTEIN-L-CITRULLINE-atom9 PROTEIN-L-CITRULLINE-atom2" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond10" atomRefs="PROTEIN-L-CITRULLINE-atom8 PROTEIN-L-CITRULLINE-atom15" order="2"/> <bond id="PROTEIN-L-CITRULLINE-bond11" atomRefs="PROTEIN-L-CITRULLINE-atom5 PROTEIN-L-CITRULLINE-atom11" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond12" atomRefs="PROTEIN-L-CITRULLINE-atom3 PROTEIN-L-CITRULLINE-atom2" order="2"/> <bond id="PROTEIN-L-CITRULLINE-bond13" atomRefs="PROTEIN-L-CITRULLINE-atom2 PROTEIN-L-CITRULLINE-atom6" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond14" atomRefs="PROTEIN-L-CITRULLINE-atom1 PROTEIN-L-CITRULLINE-atom5" order="1"/> <bond id="PROTEIN-L-CITRULLINE-bond15" atomRefs="PROTEIN-L-CITRULLINE-atom1 PROTEIN-L-CITRULLINE-atom10" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(CCC(NC([Protein])=O)C(=O)N[Protein])NC(N)=O</string> </molecule> </cml>
<atom id="DEOXYCHOLATE-atom1" elementType="C" x2="-17029.0" y2="-2165.0"/> <atom id="DEOXYCHOLATE-atom2" elementType="C" x2="-24173.0" y2="1960.0"/> <atom id="DEOXYCHOLATE-atom3" elementType="C" x2="-17029.0" y2="14335.0"/> <atom id="DEOXYCHOLATE-atom4" elementType="C" x2="-2739.0" y2="14335.0"/> <atom id="DEOXYCHOLATE-atom5" elementType="C" x2="-9884.0" y2="1960.0"/> <atom id="DEOXYCHOLATE-atom6" elementType="C" x2="-2739.0" y2="-10415.0"/> <atom id="DEOXYCHOLATE-atom7" elementType="C" x2="19396.0" y2="384.0"/> <atom id="DEOXYCHOLATE-atom8" elementType="C" x2="24246.0" y2="-6290.0"/> <atom id="DEOXYCHOLATE-atom9" elementType="C" x2="-9884.0" y2="-6290.0"/> <atom id="DEOXYCHOLATE-atom10" elementType="C" x2="-2739.0" y2="-2165.0"/> <atom id="DEOXYCHOLATE-atom11" elementType="H" x2="-2739.0" y2="6085.0"/> <atom id="DEOXYCHOLATE-atom12" elementType="C" x2="4405.0" y2="1960.0"/> <atom id="DEOXYCHOLATE-atom13" elementType="H" x2="4405.0" y2="-6290.0"/> <atom id="DEOXYCHOLATE-atom14" elementType="C" x2="11550.0" y2="-2165.0"/> <atom id="DEOXYCHOLATE-atom15" elementType="C" x2="11550.0" y2="-10415.0"/> <atom id="DEOXYCHOLATE-atom16" elementType="C" x2="11550.0" y2="-18665.0"/> <atom id="DEOXYCHOLATE-atom17" elementType="H" x2="11550.0" y2="6085.0"/> <atom id="DEOXYCHOLATE-atom18" elementType="H" x2="26541.0" y2="-17089.0"/> <atom id="DEOXYCHOLATE-atom19" elementType="C" x2="-24173.0" y2="10210.0"/> <atom id="DEOXYCHOLATE-atom20" elementType="O" x2="-31318.0" y2="14335.0"/> <atom id="DEOXYCHOLATE-atom21" elementType="C" x2="4405.0" y2="10210.0"/> <atom id="DEOXYCHOLATE-atom22" elementType="C" x2="-9884.0" y2="10210.0"/> <atom id="DEOXYCHOLATE-atom23" elementType="H" x2="-9884.0" y2="18460.0"/> <atom id="DEOXYCHOLATE-atom24" elementType="C" x2="35821.0" y2="-20933.0"/> <atom id="DEOXYCHOLATE-atom25" elementType="C" x2="28676.0" y2="-25058.0"/> <atom id="DEOXYCHOLATE-atom26" elementType="C" x2="42965.0" y2="-25058.0"/> <atom id="DEOXYCHOLATE-atom27" elementType="O" x2="42965.0" y2="-33308.0"/> <atom id="DEOXYCHOLATE-atom28" elementType="O" x2="50109.0" y2="-20933.0" formalCharge="-1"/> <atom id="DEOXYCHOLATE-atom29" elementType="C" x2="19396.0" y2="-12964.0"/> <atom id="DEOXYCHOLATE-atom30" elementType="C" x2="4405.0" y2="-14540.0"/> <atom id="DEOXYCHOLATE-atom31" elementType="O" x2="4405.0" y2="-22790.0"/> <atom id="DEOXYCHOLATE-atom32" elementType="C" x2="21531.0" y2="-20933.0"/> <atom id="DEOXYCHOLATE-atom33" elementType="C" x2="15698.0" y2="-26767.0"/> <bond id="DEOXYCHOLATE-bond1" atomRefs="DEOXYCHOLATE-atom14 DEOXYCHOLATE-atom15" order="1"/> <bond id="DEOXYCHOLATE-bond2" atomRefs="DEOXYCHOLATE-atom15 DEOXYCHOLATE-atom29" order="1"/> <bond id="DEOXYCHOLATE-bond3" atomRefs="DEOXYCHOLATE-atom15 DEOXYCHOLATE-atom30" order="1"/> <bond id="DEOXYCHOLATE-bond4" atomRefs="DEOXYCHOLATE-atom12 DEOXYCHOLATE-atom14" order="1"/> <bond id="DEOXYCHOLATE-bond5" atomRefs="DEOXYCHOLATE-atom14 DEOXYCHOLATE-atom7" order="1"/> <bond id="DEOXYCHOLATE-bond6" atomRefs="DEOXYCHOLATE-atom10 DEOXYCHOLATE-atom6" order="1"/> <bond id="DEOXYCHOLATE-bond7" atomRefs="DEOXYCHOLATE-atom5 DEOXYCHOLATE-atom10" order="1"/> <bond id="DEOXYCHOLATE-bond8" atomRefs="DEOXYCHOLATE-atom10 DEOXYCHOLATE-atom12" order="1"/> <bond id="DEOXYCHOLATE-bond9" atomRefs="DEOXYCHOLATE-atom12 DEOXYCHOLATE-atom21" order="1"/> <bond id="DEOXYCHOLATE-bond10" atomRefs="DEOXYCHOLATE-atom22 DEOXYCHOLATE-atom5" order="1"/> <bond id="DEOXYCHOLATE-bond11" atomRefs="DEOXYCHOLATE-atom5 DEOXYCHOLATE-atom9" order="1"/> <bond id="DEOXYCHOLATE-bond12" atomRefs="DEOXYCHOLATE-atom5 DEOXYCHOLATE-atom1" order="1"/> <bond id="DEOXYCHOLATE-bond13" atomRefs="DEOXYCHOLATE-atom29 DEOXYCHOLATE-atom8" order="1"/> <bond id="DEOXYCHOLATE-bond14" atomRefs="DEOXYCHOLATE-atom6 DEOXYCHOLATE-atom30" order="1"/> <bond id="DEOXYCHOLATE-bond15" atomRefs="DEOXYCHOLATE-atom8 DEOXYCHOLATE-atom7" order="1"/> <bond id="DEOXYCHOLATE-bond16" atomRefs="DEOXYCHOLATE-atom4 DEOXYCHOLATE-atom21" order="1"/> <bond id="DEOXYCHOLATE-bond17" atomRefs="DEOXYCHOLATE-atom22 DEOXYCHOLATE-atom3" order="1"/> <bond id="DEOXYCHOLATE-bond18" atomRefs="DEOXYCHOLATE-atom22 DEOXYCHOLATE-atom4" order="1"/> <bond id="DEOXYCHOLATE-bond19" atomRefs="DEOXYCHOLATE-atom2 DEOXYCHOLATE-atom1" order="1"/> <bond id="DEOXYCHOLATE-bond20" atomRefs="DEOXYCHOLATE-atom19 DEOXYCHOLATE-atom3" order="1"/> <bond id="DEOXYCHOLATE-bond21" atomRefs="DEOXYCHOLATE-atom19 DEOXYCHOLATE-atom2" order="1"/> <bond id="DEOXYCHOLATE-bond22" atomRefs="DEOXYCHOLATE-atom10 DEOXYCHOLATE-atom11" order="1"/> <bond id="DEOXYCHOLATE-bond23" atomRefs="DEOXYCHOLATE-atom12 DEOXYCHOLATE-atom13" order="1"/> <bond id="DEOXYCHOLATE-bond24" atomRefs="DEOXYCHOLATE-atom14 DEOXYCHOLATE-atom17" order="1"/> <bond id="DEOXYCHOLATE-bond25" atomRefs="DEOXYCHOLATE-atom15 DEOXYCHOLATE-atom16" order="1"/> <bond id="DEOXYCHOLATE-bond26" atomRefs="DEOXYCHOLATE-atom29 DEOXYCHOLATE-atom18" order="1"/> <bond id="DEOXYCHOLATE-bond27" atomRefs="DEOXYCHOLATE-atom19 DEOXYCHOLATE-atom20" order="1"/> <bond id="DEOXYCHOLATE-bond28" atomRefs="DEOXYCHOLATE-atom22 DEOXYCHOLATE-atom23" order="1"/> <bond id="DEOXYCHOLATE-bond29" atomRefs="DEOXYCHOLATE-atom24 DEOXYCHOLATE-atom25" order="1"/> <bond id="DEOXYCHOLATE-bond30" atomRefs="DEOXYCHOLATE-atom24 DEOXYCHOLATE-atom26" order="1"/> <bond id="DEOXYCHOLATE-bond31" atomRefs="DEOXYCHOLATE-atom32 DEOXYCHOLATE-atom25" order="1"/> <bond id="DEOXYCHOLATE-bond32" atomRefs="DEOXYCHOLATE-atom26 DEOXYCHOLATE-atom28" order="1"/> <bond id="DEOXYCHOLATE-bond33" atomRefs="DEOXYCHOLATE-atom26 DEOXYCHOLATE-atom27" order="2"/> <bond id="DEOXYCHOLATE-bond34" atomRefs="DEOXYCHOLATE-atom29 DEOXYCHOLATE-atom32" order="1"/> <bond id="DEOXYCHOLATE-bond35" atomRefs="DEOXYCHOLATE-atom30 DEOXYCHOLATE-atom31" order="1"/> <bond id="DEOXYCHOLATE-bond36" atomRefs="DEOXYCHOLATE-atom32 DEOXYCHOLATE-atom33" order="1"/> <formula concise="O 4 H 39 C 24"/> 391.57 CC14(CCC(O)C[CH](CC[CH]2([CH]1CC(O)C3(C)([CH](C(C)CCC(=O)[O-])CC[CH]23)))4)
<cml> <molecule id="Keratan-sulfate-NAcGlcN6S" title="[keratan sulfate]-alpha-N-acetyl-D-glucosamine-6-O-sulfate" formalCharge="-1" dictRef="dictKeratan-sulfate-NAcGlcN6S"> <atomArray> <atom id="Keratan-sulfate-NAcGlcN6S-atom1" elementType="O" x2="-259290.0" y2="-106070.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom2" elementType="C" x2="-330730.0" y2="-64820.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom3" elementType="C" x2="-330730.0" y2="17680.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom4" elementType="C" x2="-259290.0" y2="58930.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom5" elementType="C" x2="-187840.0" y2="17680.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom6" elementType="C" x2="-187840.0" y2="-64820.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom7" elementType="O" x2="-116390.0" y2="-106070.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom8" elementType="N" x2="-129500.0" y2="76020.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom9" elementType="O" x2="-259290.0" y2="141430.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom10" elementType="O" x2="-402180.0" y2="58930.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom11" elementType="C" x2="-389070.0" y2="-123160.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom12" elementType="O" x2="-460520.0" y2="-81910.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom13" elementType="R1" x2="-116390.0" y2="-188570.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom14" elementType="R2" x2="-402180.0" y2="141430.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom15" elementType="S" x2="-543020.0" y2="-81910.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom16" elementType="O" x2="-625520.0" y2="-81910.0" formalCharge="-1"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom17" elementType="O" x2="-543020.0" y2="-164410.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom18" elementType="O" x2="-543020.0" y2="590.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom19" elementType="C" x2="-129500.0" y2="158520.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom20" elementType="O" x2="-200950.0" y2="199770.0"/> <atom id="Keratan-sulfate-NAcGlcN6S-atom21" elementType="C" x2="-58050.0" y2="199770.0"/> </atomArray> <bondArray> <bond id="Keratan-sulfate-NAcGlcN6S-bond1" atomRefs="Keratan-sulfate-NAcGlcN6S-atom1 Keratan-sulfate-NAcGlcN6S-atom2" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond2" atomRefs="Keratan-sulfate-NAcGlcN6S-atom2 Keratan-sulfate-NAcGlcN6S-atom3" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond3" atomRefs="Keratan-sulfate-NAcGlcN6S-atom3 Keratan-sulfate-NAcGlcN6S-atom4" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond4" atomRefs="Keratan-sulfate-NAcGlcN6S-atom4 Keratan-sulfate-NAcGlcN6S-atom5" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond5" atomRefs="Keratan-sulfate-NAcGlcN6S-atom5 Keratan-sulfate-NAcGlcN6S-atom6" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond6" atomRefs="Keratan-sulfate-NAcGlcN6S-atom1 Keratan-sulfate-NAcGlcN6S-atom6" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond7" atomRefs="Keratan-sulfate-NAcGlcN6S-atom6 Keratan-sulfate-NAcGlcN6S-atom7" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond8" atomRefs="Keratan-sulfate-NAcGlcN6S-atom5 Keratan-sulfate-NAcGlcN6S-atom8" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond9" atomRefs="Keratan-sulfate-NAcGlcN6S-atom4 Keratan-sulfate-NAcGlcN6S-atom9" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond10" atomRefs="Keratan-sulfate-NAcGlcN6S-atom3 Keratan-sulfate-NAcGlcN6S-atom10" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond11" atomRefs="Keratan-sulfate-NAcGlcN6S-atom2 Keratan-sulfate-NAcGlcN6S-atom11" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond12" atomRefs="Keratan-sulfate-NAcGlcN6S-atom11 Keratan-sulfate-NAcGlcN6S-atom12" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond13" atomRefs="Keratan-sulfate-NAcGlcN6S-atom7 Keratan-sulfate-NAcGlcN6S-atom13" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond14" atomRefs="Keratan-sulfate-NAcGlcN6S-atom10 Keratan-sulfate-NAcGlcN6S-atom14" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond15" atomRefs="Keratan-sulfate-NAcGlcN6S-atom12 Keratan-sulfate-NAcGlcN6S-atom15" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond16" atomRefs="Keratan-sulfate-NAcGlcN6S-atom15 Keratan-sulfate-NAcGlcN6S-atom16" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond17" atomRefs="Keratan-sulfate-NAcGlcN6S-atom15 Keratan-sulfate-NAcGlcN6S-atom17" order="2"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond18" atomRefs="Keratan-sulfate-NAcGlcN6S-atom15 Keratan-sulfate-NAcGlcN6S-atom18" order="2"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond19" atomRefs="Keratan-sulfate-NAcGlcN6S-atom8 Keratan-sulfate-NAcGlcN6S-atom19" order="1"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond20" atomRefs="Keratan-sulfate-NAcGlcN6S-atom19 Keratan-sulfate-NAcGlcN6S-atom20" order="2"/> <bond id="Keratan-sulfate-NAcGlcN6S-bond21" atomRefs="Keratan-sulfate-NAcGlcN6S-atom19 Keratan-sulfate-NAcGlcN6S-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OS(=O)(=O)[O-])C1(C(O[R2])C(O)C(NC(C)=O)C(O[R1])O1)</string> </molecule> </cml>
<cml> <molecule id="Thyroglobulin-3-iodotyrosines" title="[thyroglobulin]-3-iodotyrosine" formalCharge="0" dictRef="dictThyroglobulin-3-iodotyrosines"> <atomArray> <atom id="Thyroglobulin-3-iodotyrosines-atom1" elementType="Protein" x2="-39704.0" y2="-22687.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom2" elementType="N" x2="-32559.0" y2="-18562.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom3" elementType="C" x2="-25414.0" y2="-22687.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom4" elementType="C" x2="-18269.0" y2="-18562.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom5" elementType="C" x2="-11125.0" y2="-22687.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom6" elementType="O" x2="-25414.0" y2="-30937.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom7" elementType="N" x2="-18269.0" y2="-10312.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom8" elementType="C" x2="-24735.0" y2="-5188.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom9" elementType="Protein" x2="-24629.0" y2="3061.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom10" elementType="O" x2="-32185.0" y2="-8731.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom11" elementType="C" x2="-3980.0" y2="-18562.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom12" elementType="C" x2="3165.0" y2="-22688.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom13" elementType="C" x2="-3980.0" y2="-10312.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom14" elementType="C" x2="3165.0" y2="-6187.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom15" elementType="C" x2="10309.0" y2="-10312.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom16" elementType="C" x2="10309.0" y2="-18562.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom17" elementType="O" x2="17454.0" y2="-6187.0"/> <atom id="Thyroglobulin-3-iodotyrosines-atom18" elementType="I" x2="17454.0" y2="-22686.0"/> </atomArray> <bondArray> <bond id="Thyroglobulin-3-iodotyrosines-bond1" atomRefs="Thyroglobulin-3-iodotyrosines-atom1 Thyroglobulin-3-iodotyrosines-atom2" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond2" atomRefs="Thyroglobulin-3-iodotyrosines-atom2 Thyroglobulin-3-iodotyrosines-atom3" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond3" atomRefs="Thyroglobulin-3-iodotyrosines-atom3 Thyroglobulin-3-iodotyrosines-atom4" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond4" atomRefs="Thyroglobulin-3-iodotyrosines-atom4 Thyroglobulin-3-iodotyrosines-atom5" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond5" atomRefs="Thyroglobulin-3-iodotyrosines-atom3 Thyroglobulin-3-iodotyrosines-atom6" order="2"/> <bond id="Thyroglobulin-3-iodotyrosines-bond6" atomRefs="Thyroglobulin-3-iodotyrosines-atom4 Thyroglobulin-3-iodotyrosines-atom7" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond7" atomRefs="Thyroglobulin-3-iodotyrosines-atom7 Thyroglobulin-3-iodotyrosines-atom8" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond8" atomRefs="Thyroglobulin-3-iodotyrosines-atom8 Thyroglobulin-3-iodotyrosines-atom9" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond9" atomRefs="Thyroglobulin-3-iodotyrosines-atom8 Thyroglobulin-3-iodotyrosines-atom10" order="2"/> <bond id="Thyroglobulin-3-iodotyrosines-bond10" atomRefs="Thyroglobulin-3-iodotyrosines-atom5 Thyroglobulin-3-iodotyrosines-atom11" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond11" atomRefs="Thyroglobulin-3-iodotyrosines-atom12 Thyroglobulin-3-iodotyrosines-atom11" order="2"/> <bond id="Thyroglobulin-3-iodotyrosines-bond12" atomRefs="Thyroglobulin-3-iodotyrosines-atom11 Thyroglobulin-3-iodotyrosines-atom13" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond13" atomRefs="Thyroglobulin-3-iodotyrosines-atom13 Thyroglobulin-3-iodotyrosines-atom14" order="2"/> <bond id="Thyroglobulin-3-iodotyrosines-bond14" atomRefs="Thyroglobulin-3-iodotyrosines-atom14 Thyroglobulin-3-iodotyrosines-atom15" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond15" atomRefs="Thyroglobulin-3-iodotyrosines-atom15 Thyroglobulin-3-iodotyrosines-atom16" order="2"/> <bond id="Thyroglobulin-3-iodotyrosines-bond16" atomRefs="Thyroglobulin-3-iodotyrosines-atom12 Thyroglobulin-3-iodotyrosines-atom16" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond17" atomRefs="Thyroglobulin-3-iodotyrosines-atom15 Thyroglobulin-3-iodotyrosines-atom17" order="1"/> <bond id="Thyroglobulin-3-iodotyrosines-bond18" atomRefs="Thyroglobulin-3-iodotyrosines-atom16 Thyroglobulin-3-iodotyrosines-atom18" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([Protein])NC(CC1(C=CC(O)=C(I)C=1))C(=O)N[Protein]</string> </molecule> </cml>
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id="SUC-COA-bond1" atomRefs="SUC-COA-atom55 SUC-COA-atom23" order="1"/> <bond id="SUC-COA-bond2" atomRefs="SUC-COA-atom54 SUC-COA-atom28" order="1"/> <bond id="SUC-COA-bond3" atomRefs="SUC-COA-atom54 SUC-COA-atom3" order="1"/> <bond id="SUC-COA-bond4" atomRefs="SUC-COA-atom53 SUC-COA-atom7" order="2"/> <bond id="SUC-COA-bond5" atomRefs="SUC-COA-atom52 SUC-COA-atom14" order="1"/> <bond id="SUC-COA-bond6" atomRefs="SUC-COA-atom52 SUC-COA-atom54" order="1"/> <bond id="SUC-COA-bond7" atomRefs="SUC-COA-atom51 SUC-COA-atom52" order="1"/> <bond id="SUC-COA-bond8" atomRefs="SUC-COA-atom50 SUC-COA-atom25" order="1"/> <bond id="SUC-COA-bond9" atomRefs="SUC-COA-atom49 SUC-COA-atom2" order="1"/> <bond id="SUC-COA-bond10" atomRefs="SUC-COA-atom48 SUC-COA-atom5" order="2"/> <bond id="SUC-COA-bond11" atomRefs="SUC-COA-atom47 SUC-COA-atom31" order="1"/> <bond id="SUC-COA-bond12" atomRefs="SUC-COA-atom46 SUC-COA-atom50" order="1"/> <bond id="SUC-COA-bond13" atomRefs="SUC-COA-atom26 SUC-COA-atom45" order="1"/> <bond id="SUC-COA-bond14" atomRefs="SUC-COA-atom44 SUC-COA-atom41" order="1"/> <bond id="SUC-COA-bond15" atomRefs="SUC-COA-atom43 SUC-COA-atom10" order="2"/> <bond id="SUC-COA-bond16" atomRefs="SUC-COA-atom37 SUC-COA-atom43" order="1"/> <bond id="SUC-COA-bond17" atomRefs="SUC-COA-atom42 SUC-COA-atom49" order="1"/> <bond id="SUC-COA-bond18" atomRefs="SUC-COA-atom41 SUC-COA-atom51" order="1"/> <bond id="SUC-COA-bond19" atomRefs="SUC-COA-atom40 SUC-COA-atom13" order="1"/> <bond id="SUC-COA-bond20" atomRefs="SUC-COA-atom39 SUC-COA-atom18" order="2"/> <bond id="SUC-COA-bond21" atomRefs="SUC-COA-atom38 SUC-COA-atom16" order="1"/> <bond id="SUC-COA-bond22" atomRefs="SUC-COA-atom45 SUC-COA-atom37" order="2"/> <bond id="SUC-COA-bond23" atomRefs="SUC-COA-atom36 SUC-COA-atom20" order="1"/> <bond id="SUC-COA-bond24" atomRefs="SUC-COA-atom35 SUC-COA-atom38" order="1"/> <bond id="SUC-COA-bond25" atomRefs="SUC-COA-atom34 SUC-COA-atom35" order="1"/> <bond id="SUC-COA-bond26" atomRefs="SUC-COA-atom33 SUC-COA-atom7" order="1"/> <bond id="SUC-COA-bond27" atomRefs="SUC-COA-atom32 SUC-COA-atom47" order="1"/> <bond id="SUC-COA-bond28" atomRefs="SUC-COA-atom31 SUC-COA-atom44" order="1"/> <bond id="SUC-COA-bond29" atomRefs="SUC-COA-atom30 SUC-COA-atom17" order="1"/> <bond id="SUC-COA-bond30" atomRefs="SUC-COA-atom29 SUC-COA-atom47" order="2"/> <bond id="SUC-COA-bond31" atomRefs="SUC-COA-atom27 SUC-COA-atom25" order="1"/> <bond id="SUC-COA-bond32" atomRefs="SUC-COA-atom25 SUC-COA-atom30" order="1"/> <bond id="SUC-COA-bond33" atomRefs="SUC-COA-atom24 SUC-COA-atom44" order="1"/> <bond id="SUC-COA-bond34" atomRefs="SUC-COA-atom37 SUC-COA-atom23" order="1"/> <bond id="SUC-COA-bond35" atomRefs="SUC-COA-atom23 SUC-COA-atom12" order="2"/> <bond id="SUC-COA-bond36" atomRefs="SUC-COA-atom22 SUC-COA-atom42" order="1"/> <bond id="SUC-COA-bond37" atomRefs="SUC-COA-atom21 SUC-COA-atom44" order="2"/> <bond id="SUC-COA-bond38" atomRefs="SUC-COA-atom20 SUC-COA-atom40" order="1"/> <bond id="SUC-COA-bond39" atomRefs="SUC-COA-atom19 SUC-COA-atom20" order="2"/> <bond id="SUC-COA-bond40" atomRefs="SUC-COA-atom18 SUC-COA-atom34" order="1"/> <bond id="SUC-COA-bond41" atomRefs="SUC-COA-atom17 SUC-COA-atom47" order="1"/> <bond id="SUC-COA-bond42" atomRefs="SUC-COA-atom16 SUC-COA-atom22" order="1"/> <bond id="SUC-COA-bond43" atomRefs="SUC-COA-atom15 SUC-COA-atom22" order="2"/> <bond id="SUC-COA-bond44" atomRefs="SUC-COA-atom14 SUC-COA-atom1" order="1"/> <bond id="SUC-COA-bond45" atomRefs="SUC-COA-atom13 SUC-COA-atom18" order="1"/> <bond id="SUC-COA-bond46" atomRefs="SUC-COA-atom12 SUC-COA-atom48" order="1"/> <bond id="SUC-COA-bond47" atomRefs="SUC-COA-atom11 SUC-COA-atom7" order="1"/> <bond id="SUC-COA-bond48" atomRefs="SUC-COA-atom10 SUC-COA-atom26" order="1"/> <bond id="SUC-COA-bond49" atomRefs="SUC-COA-atom9 SUC-COA-atom3" order="1"/> <bond id="SUC-COA-bond50" atomRefs="SUC-COA-atom8 SUC-COA-atom50" order="1"/> <bond id="SUC-COA-bond51" atomRefs="SUC-COA-atom7 SUC-COA-atom28" order="1"/> <bond id="SUC-COA-bond52" atomRefs="SUC-COA-atom6 SUC-COA-atom8" order="2"/> <bond id="SUC-COA-bond53" atomRefs="SUC-COA-atom5 SUC-COA-atom45" order="1"/> <bond id="SUC-COA-bond54" atomRefs="SUC-COA-atom4 SUC-COA-atom25" order="1"/> <bond id="SUC-COA-bond55" atomRefs="SUC-COA-atom2 SUC-COA-atom8" order="1"/> <bond id="SUC-COA-bond56" atomRefs="SUC-COA-atom1 SUC-COA-atom26" order="1"/> <bond id="SUC-COA-bond57" atomRefs="SUC-COA-atom1 SUC-COA-atom3" order="1"/> <formula concise="H 35 S 1 P 3 O 19 N 7 C 25"/> 862.568 CC(COP(=O)([O-])OP(=O)([O-])OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])([O-])=O))(C)C(C(NCCC(=O)NCCSC(CCC(=O)[O-])=O)=O)O Coenzyme A, S-(hydrogen butanedioate)
<cml> <molecule id="Alkyl-acetyl-glycero-phosphocholines" title="a 1-alkyl-2-acetyl-sn-glycero-3-phosphocholine" formalCharge="0" dictRef="dictAlkyl-acetyl-glycero-phosphocholines"> <atomArray> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom1" elementType="C" x2="2144.0" y2="-4539.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom2" elementType="C" x2="3600.0" y2="-422.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom3" elementType="C" x2="3590.0" y2="-1247.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom4" elementType="C" x2="2891.0" y2="0.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom5" elementType="O" x2="2858.0" y2="-5777.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom6" elementType="O" x2="2281.0" y2="-3314.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom7" elementType="O" x2="632.0" y2="-3330.0" formalCharge="-1"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom8" elementType="R1" x2="714.0" y2="-7014.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom9" elementType="C" x2="2150.0" y2="-2053.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom10" elementType="C" x2="0.0" y2="-5777.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom11" elementType="C" x2="714.0" y2="-4539.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom12" elementType="C" x2="2161.0" y2="-1228.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom13" elementType="O" x2="0.0" y2="-6602.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom14" elementType="O" x2="1443.0" y2="-2477.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom15" elementType="O" x2="1429.0" y2="-4127.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom16" elementType="O" x2="1429.0" y2="-5777.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom17" elementType="C" x2="2143.0" y2="-5364.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom18" elementType="C" x2="714.0" y2="-5364.0"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom19" elementType="N" x2="2881.0" y2="-825.0" formalCharge="1"/> <atom id="Alkyl-acetyl-glycero-phosphocholines-atom20" elementType="P" x2="1456.0" y2="-3302.0"/> </atomArray> <bondArray> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond1" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom1 Alkyl-acetyl-glycero-phosphocholines-atom17" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond2" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom2 Alkyl-acetyl-glycero-phosphocholines-atom19" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond3" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom3 Alkyl-acetyl-glycero-phosphocholines-atom19" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond4" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom4 Alkyl-acetyl-glycero-phosphocholines-atom19" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond5" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom5 Alkyl-acetyl-glycero-phosphocholines-atom17" order="2"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond6" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom6 Alkyl-acetyl-glycero-phosphocholines-atom20" order="2"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond7" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom7 Alkyl-acetyl-glycero-phosphocholines-atom20" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond8" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom8 Alkyl-acetyl-glycero-phosphocholines-atom13" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond9" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom9 Alkyl-acetyl-glycero-phosphocholines-atom12" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond10" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom9 Alkyl-acetyl-glycero-phosphocholines-atom14" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond11" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom10 Alkyl-acetyl-glycero-phosphocholines-atom13" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond12" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom10 Alkyl-acetyl-glycero-phosphocholines-atom18" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond13" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom11 Alkyl-acetyl-glycero-phosphocholines-atom15" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond14" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom11 Alkyl-acetyl-glycero-phosphocholines-atom18" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond15" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom12 Alkyl-acetyl-glycero-phosphocholines-atom19" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond16" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom14 Alkyl-acetyl-glycero-phosphocholines-atom20" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond17" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom15 Alkyl-acetyl-glycero-phosphocholines-atom20" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond18" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom16 Alkyl-acetyl-glycero-phosphocholines-atom17" order="1"/> <bond id="Alkyl-acetyl-glycero-phosphocholines-bond19" atomRefs="Alkyl-acetyl-glycero-phosphocholines-atom16 Alkyl-acetyl-glycero-phosphocholines-atom18" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(OC(COP(OCC[N+](C)(C)C)([O-])=O)CO[R1])=O</string> </molecule> </cml>
<atom id="3-SULFINYL-PYRUVATE-atom1" elementType="S" x2="1097.0" y2="-941.0"/> <atom id="3-SULFINYL-PYRUVATE-atom2" elementType="O" x2="-1051.0" y2="-1374.0"/> <atom id="3-SULFINYL-PYRUVATE-atom3" elementType="O" x2="-335.0" y2="-1767.0"/> <atom id="3-SULFINYL-PYRUVATE-atom4" elementType="O" x2="1097.0" y2="-1767.0"/> <atom id="3-SULFINYL-PYRUVATE-atom5" elementType="C" x2="381.0" y2="-531.0"/> <atom id="3-SULFINYL-PYRUVATE-atom6" elementType="O" x2="1761.0" y2="-444.0" formalCharge="-1"/> <atom id="3-SULFINYL-PYRUVATE-atom7" elementType="O" x2="-1767.0" y2="-953.0" formalCharge="-1"/> <atom id="3-SULFINYL-PYRUVATE-atom8" elementType="C" x2="-335.0" y2="-941.0"/> <atom id="3-SULFINYL-PYRUVATE-atom9" elementType="C" x2="-1051.0" y2="-549.0"/> <bond id="3-SULFINYL-PYRUVATE-bond1" atomRefs="3-SULFINYL-PYRUVATE-atom9 3-SULFINYL-PYRUVATE-atom8" order="1"/> <bond id="3-SULFINYL-PYRUVATE-bond2" atomRefs="3-SULFINYL-PYRUVATE-atom7 3-SULFINYL-PYRUVATE-atom9" order="1"/> <bond id="3-SULFINYL-PYRUVATE-bond3" atomRefs="3-SULFINYL-PYRUVATE-atom5 3-SULFINYL-PYRUVATE-atom8" order="1"/> <bond id="3-SULFINYL-PYRUVATE-bond4" atomRefs="3-SULFINYL-PYRUVATE-atom4 3-SULFINYL-PYRUVATE-atom1" order="2"/> <bond id="3-SULFINYL-PYRUVATE-bond5" atomRefs="3-SULFINYL-PYRUVATE-atom3 3-SULFINYL-PYRUVATE-atom8" order="2"/> <bond id="3-SULFINYL-PYRUVATE-bond6" atomRefs="3-SULFINYL-PYRUVATE-atom2 3-SULFINYL-PYRUVATE-atom9" order="2"/> <bond id="3-SULFINYL-PYRUVATE-bond7" atomRefs="3-SULFINYL-PYRUVATE-atom1 3-SULFINYL-PYRUVATE-atom5" order="1"/> <bond id="3-SULFINYL-PYRUVATE-bond8" atomRefs="3-SULFINYL-PYRUVATE-atom1 3-SULFINYL-PYRUVATE-atom6" order="1"/> <formula concise="H 2 C 3 O 5 S 1"/> 150.106 C(S([O-])=O)C(=O)C(=O)[O-]
<atom id="SPERMIDINE-atom1" elementType="N" x2="-18403.0" y2="-15268.0" formalCharge="1"/> <atom id="SPERMIDINE-atom2" elementType="C" x2="-11259.0" y2="-11143.0"/> <atom id="SPERMIDINE-atom3" elementType="C" x2="-4115.0" y2="-15268.0"/> <atom id="SPERMIDINE-atom4" elementType="C" x2="3030.0" y2="-11143.0"/> <atom id="SPERMIDINE-atom5" elementType="C" x2="10175.0" y2="-15268.0"/> <atom id="SPERMIDINE-atom6" elementType="N" x2="17319.0" y2="-11143.0" formalCharge="1"/> <atom id="SPERMIDINE-atom7" elementType="C" x2="24463.0" y2="-15268.0"/> <atom id="SPERMIDINE-atom8" elementType="C" x2="31608.0" y2="-11143.0"/> <atom id="SPERMIDINE-atom9" elementType="C" x2="38753.0" y2="-15268.0"/> <atom id="SPERMIDINE-atom10" elementType="N" x2="45897.0" y2="-11143.0" formalCharge="1"/> <bond id="SPERMIDINE-bond1" atomRefs="SPERMIDINE-atom1 SPERMIDINE-atom2" order="1"/> <bond id="SPERMIDINE-bond2" atomRefs="SPERMIDINE-atom2 SPERMIDINE-atom3" order="1"/> <bond id="SPERMIDINE-bond3" atomRefs="SPERMIDINE-atom3 SPERMIDINE-atom4" order="1"/> <bond id="SPERMIDINE-bond4" atomRefs="SPERMIDINE-atom4 SPERMIDINE-atom5" order="1"/> <bond id="SPERMIDINE-bond5" atomRefs="SPERMIDINE-atom5 SPERMIDINE-atom6" order="1"/> <bond id="SPERMIDINE-bond6" atomRefs="SPERMIDINE-atom6 SPERMIDINE-atom7" order="1"/> <bond id="SPERMIDINE-bond7" atomRefs="SPERMIDINE-atom7 SPERMIDINE-atom8" order="1"/> <bond id="SPERMIDINE-bond8" atomRefs="SPERMIDINE-atom8 SPERMIDINE-atom9" order="1"/> <bond id="SPERMIDINE-bond9" atomRefs="SPERMIDINE-atom9 SPERMIDINE-atom10" order="1"/> <formula concise="H 22 C 7 N 3"/> 148.271 C([N+]CCC[N+])CCC[N+]
<cml> <molecule id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA" title="a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate" formalCharge="-5" dictRef="dictPHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA"> <atomArray> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom1" elementType="O" x2="1781.0" y2="-6163.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom2" elementType="O" x2="600.0" y2="-4745.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom3" elementType="O" x2="8061.0" y2="0.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom4" elementType="O" x2="8048.0" y2="-3300.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom5" elementType="O" x2="3566.0" y2="-1650.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom6" elementType="O" x2="4385.0" y2="-825.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom7" elementType="O" x2="5814.0" y2="0.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom8" elementType="O" x2="5216.0" y2="-3044.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom9" elementType="O" x2="8057.0" y2="-1650.0" formalCharge="-1"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom10" elementType="O" x2="8893.0" y2="-825.0" formalCharge="-1"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom11" elementType="O" x2="7228.0" y2="-4125.0" formalCharge="-1"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom12" elementType="O" x2="6398.0" y2="-3300.0" formalCharge="-1"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom13" elementType="O" x2="3565.0" y2="-3300.0" formalCharge="-1"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom14" elementType="R" x2="3250.0" y2="-6227.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom15" elementType="R" x2="0.0" y2="-3355.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom16" elementType="C" x2="1943.0" y2="-4413.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom17" elementType="C" x2="2739.0" y2="-3300.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom18" elementType="O" x2="2526.0" y2="-4997.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom19" elementType="O" x2="2735.0" y2="-2475.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom20" elementType="O" x2="1182.0" y2="-3334.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom21" elementType="O" x2="7243.0" y2="-825.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom22" elementType="O" x2="7243.0" y2="-2475.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom23" elementType="O" x2="4385.0" y2="-2475.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom24" elementType="C" x2="2532.0" y2="-5822.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom25" elementType="C" x2="601.0" y2="-3920.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom26" elementType="C" x2="1966.0" y2="-3589.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom27" elementType="C" x2="5099.0" y2="-1238.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom28" elementType="C" x2="5814.0" y2="-825.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom29" elementType="C" x2="5814.0" y2="-2475.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom30" elementType="C" x2="5099.0" y2="-2062.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom31" elementType="C" x2="6528.0" y2="-1238.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom32" elementType="C" x2="6528.0" y2="-2062.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom33" elementType="P" x2="8068.0" y2="-825.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom34" elementType="P" x2="7223.0" y2="-3300.0"/> <atom id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom35" elementType="P" x2="3560.0" y2="-2475.0"/> </atomArray> <bondArray> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond1" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom31 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom32" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond2" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom29 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom32" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond3" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom29 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom30" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond4" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom28 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom31" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond5" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom27 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom30" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond6" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom27 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom28" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond7" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom23 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom35" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond8" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom30 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom23" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond9" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom22 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom34" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond10" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom32 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom22" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond11" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom21 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom33" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond12" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom31 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom21" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond13" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom26 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom20" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond14" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom20 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom25" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond15" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom19 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom35" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond16" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom18 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom24" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond17" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom17 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom26" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond18" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom17 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom19" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond19" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom16 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom26" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond20" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom16 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom18" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond21" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom15 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom25" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond22" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom14 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom24" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond23" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom13 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom35" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond24" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom12 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom34" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond25" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom11 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom34" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond26" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom10 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom33" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond27" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom9 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom33" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond28" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom29 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom8" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond29" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom28 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom7" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond30" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom27 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom6" order="1"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond31" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom5 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom35" order="2"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond32" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom4 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom34" order="2"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond33" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom3 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom33" order="2"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond34" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom2 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom25" order="2"/> <bond id="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-bond35" atomRefs="PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom1 PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA-atom24" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OC(=O)[R])C(COP(=O)([O-])OC1(C(O)C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)1))OC(=O)[R]</string> </molecule> </cml>
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N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom14" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-bond38" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom5 N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom13" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-bond39" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom4 N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom25" order="2"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-bond40" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom3 N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom24" order="2"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-bond41" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom2 N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom25" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-bond42" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom1 N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom24" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-bond43" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom18 N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA-atom41" order="1"/> <formula concise=""/> CC(=O)NC3(C(O)C(O)C(CO)OC(OC2(C(O)C(CO)OC(OC1(C(O)C(NC(C)=O)C(O[a glycoprotein])OC(CO)1))C(O)2))3)
<atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom1" elementType="C" x2="24957.0" y2="-11625.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom2" elementType="C" x2="17813.0" y2="-7500.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom3" elementType="C" x2="10668.0" y2="-11625.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom4" elementType="C" x2="3523.0" y2="-7500.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom5" elementType="C" x2="-3622.0" y2="-11625.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom6" elementType="C" x2="-10766.0" y2="-7500.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom7" elementType="O" x2="24957.0" y2="-19875.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom8" elementType="O" x2="32102.0" y2="-7500.0" formalCharge="-1"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom9" elementType="O" x2="-3622.0" y2="-19875.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom10" elementType="C" x2="-20099.0" y2="-7562.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom11" elementType="C" x2="-26666.0" y2="-12553.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom12" elementType="C" x2="-33667.0" y2="-8189.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom13" elementType="C" x2="-40947.0" y2="-12070.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom14" elementType="C" x2="-47948.0" y2="-7706.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom15" elementType="C" x2="-57416.0" y2="-7524.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom16" elementType="C" x2="-60750.0" y2="-1691.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom17" elementType="C" x2="-57103.0" y2="5393.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom18" elementType="C" x2="-48853.0" y2="5393.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom19" elementType="C" x2="-41709.0" y2="1268.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom20" elementType="C" x2="-34564.0" y2="5393.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom21" elementType="C" x2="-27419.0" y2="1268.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom22" elementType="C" x2="-20275.0" y2="5393.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom23" elementType="C" x2="-13130.0" y2="1268.0"/> <atom id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom24" elementType="O" x2="-61625.0" y2="-14620.0"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond1" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom15 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom24" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond2" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom22 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom23" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond3" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom21 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom22" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond4" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom20 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom21" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond5" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom19 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom20" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond6" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom18 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom19" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond7" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom17 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom18" order="2"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond8" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom16 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom17" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond9" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom15 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom16" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond10" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom14 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom15" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond11" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom13 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom14" order="2"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond12" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom12 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom13" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond13" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom11 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom12" order="2"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond14" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom10 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom11" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond15" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom5 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom9" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond16" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom6 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom10" order="2"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond17" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom5 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom6" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond18" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom4 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom5" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond19" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom3 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom4" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond20" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom2 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom3" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond21" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom1 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom7" order="2"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond22" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom1 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom8" order="1"/> <bond id="6Z8E10E14Z-5S12R-512-DIHYDROXYI-bond23" atomRefs="6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom2 6Z8E10E14Z-5S12R-512-DIHYDROXYI-atom1" order="1"/> <formula concise="H 31 O 4 C 20"/> 335.462 C(CCCC(C=CC=CC=CC(CC=CCCCCC)O)O)([O-])=O
<cml> <molecule id="HEPARIN-GLUCOSAMINE" title="[heparan sulfate]-alpha-D-glucosamine" formalCharge="0" dictRef="dictHEPARIN-GLUCOSAMINE"> <atomArray> <atom id="HEPARIN-GLUCOSAMINE-atom1" elementType="O" x2="-25929.0" y2="-10607.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom2" elementType="C" x2="-33073.0" y2="-6482.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom3" elementType="C" x2="-33073.0" y2="1768.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom4" elementType="C" x2="-25929.0" y2="5893.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom5" elementType="C" x2="-18784.0" y2="1768.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom6" elementType="C" x2="-18784.0" y2="-6482.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom7" elementType="O" x2="-11639.0" y2="-10607.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom8" elementType="N" x2="-12950.0" y2="7602.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom9" elementType="O" x2="-25929.0" y2="14143.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom10" elementType="O" x2="-40218.0" y2="5893.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom11" elementType="C" x2="-38907.0" y2="-12316.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom12" elementType="O" x2="-46052.0" y2="-8191.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom13" elementType="R1" x2="-11639.0" y2="-18857.0"/> <atom id="HEPARIN-GLUCOSAMINE-atom14" elementType="R2" x2="-40218.0" y2="14143.0"/> </atomArray> <bondArray> <bond id="HEPARIN-GLUCOSAMINE-bond1" atomRefs="HEPARIN-GLUCOSAMINE-atom1 HEPARIN-GLUCOSAMINE-atom2" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond2" atomRefs="HEPARIN-GLUCOSAMINE-atom2 HEPARIN-GLUCOSAMINE-atom3" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond3" atomRefs="HEPARIN-GLUCOSAMINE-atom3 HEPARIN-GLUCOSAMINE-atom4" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond4" atomRefs="HEPARIN-GLUCOSAMINE-atom4 HEPARIN-GLUCOSAMINE-atom5" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond5" atomRefs="HEPARIN-GLUCOSAMINE-atom5 HEPARIN-GLUCOSAMINE-atom6" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond6" atomRefs="HEPARIN-GLUCOSAMINE-atom1 HEPARIN-GLUCOSAMINE-atom6" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond7" atomRefs="HEPARIN-GLUCOSAMINE-atom6 HEPARIN-GLUCOSAMINE-atom7" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond8" atomRefs="HEPARIN-GLUCOSAMINE-atom5 HEPARIN-GLUCOSAMINE-atom8" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond9" atomRefs="HEPARIN-GLUCOSAMINE-atom4 HEPARIN-GLUCOSAMINE-atom9" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond10" atomRefs="HEPARIN-GLUCOSAMINE-atom3 HEPARIN-GLUCOSAMINE-atom10" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond11" atomRefs="HEPARIN-GLUCOSAMINE-atom2 HEPARIN-GLUCOSAMINE-atom11" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond12" atomRefs="HEPARIN-GLUCOSAMINE-atom11 HEPARIN-GLUCOSAMINE-atom12" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond13" atomRefs="HEPARIN-GLUCOSAMINE-atom7 HEPARIN-GLUCOSAMINE-atom13" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-bond14" atomRefs="HEPARIN-GLUCOSAMINE-atom10 HEPARIN-GLUCOSAMINE-atom14" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O[R2])C(O)C(N)C(O[R1])O1)</string> </molecule> </cml>
<atom id="S-NORLAUDANOSOLINE-atom1" elementType="O" x2="5175.0" y2="0.0"/> <atom id="S-NORLAUDANOSOLINE-atom2" elementType="O" x2="5613.0" y2="-1591.0"/> <atom id="S-NORLAUDANOSOLINE-atom3" elementType="O" x2="0.0" y2="-4824.0"/> <atom id="S-NORLAUDANOSOLINE-atom4" elementType="O" x2="0.0" y2="-3174.0"/> <atom id="S-NORLAUDANOSOLINE-atom5" elementType="C" x2="3218.0" y2="-966.0"/> <atom id="S-NORLAUDANOSOLINE-atom6" elementType="C" x2="3798.0" y2="-379.0"/> <atom id="S-NORLAUDANOSOLINE-atom7" elementType="C" x2="4236.0" y2="-1970.0"/> <atom id="S-NORLAUDANOSOLINE-atom8" elementType="C" x2="1429.0" y2="-4824.0"/> <atom id="S-NORLAUDANOSOLINE-atom9" elementType="C" x2="1429.0" y2="-3174.0"/> <atom id="S-NORLAUDANOSOLINE-atom10" elementType="C" x2="3572.0" y2="-4411.0"/> <atom id="S-NORLAUDANOSOLINE-atom11" elementType="C" x2="2858.0" y2="-4824.0"/> <atom id="S-NORLAUDANOSOLINE-atom12" elementType="C" x2="2858.0" y2="-2349.0"/> <atom id="S-NORLAUDANOSOLINE-atom13" elementType="N" x2="3572.0" y2="-3586.0" formalCharge="1"/> <atom id="S-NORLAUDANOSOLINE-atom14" elementType="C" x2="3437.0" y2="-1761.0"/> <atom id="S-NORLAUDANOSOLINE-atom15" elementType="C" x2="4596.0" y2="-587.0"/> <atom id="S-NORLAUDANOSOLINE-atom16" elementType="C" x2="4815.0" y2="-1382.0"/> <atom id="S-NORLAUDANOSOLINE-atom17" elementType="C" x2="714.0" y2="-4411.0"/> <atom id="S-NORLAUDANOSOLINE-atom18" elementType="C" x2="714.0" y2="-3586.0"/> <atom id="S-NORLAUDANOSOLINE-atom19" elementType="C" x2="2143.0" y2="-4411.0"/> <atom id="S-NORLAUDANOSOLINE-atom20" elementType="C" x2="2143.0" y2="-3586.0"/> <atom id="S-NORLAUDANOSOLINE-atom21" elementType="C" x2="2858.0" y2="-3174.0"/> <bond id="S-NORLAUDANOSOLINE-bond1" atomRefs="S-NORLAUDANOSOLINE-atom20 S-NORLAUDANOSOLINE-atom21" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond2" atomRefs="S-NORLAUDANOSOLINE-atom20 S-NORLAUDANOSOLINE-atom19" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond3" atomRefs="S-NORLAUDANOSOLINE-atom17 S-NORLAUDANOSOLINE-atom18" order="2"/> <bond id="S-NORLAUDANOSOLINE-bond4" atomRefs="S-NORLAUDANOSOLINE-atom15 S-NORLAUDANOSOLINE-atom16" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond5" atomRefs="S-NORLAUDANOSOLINE-atom13 S-NORLAUDANOSOLINE-atom21" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond6" atomRefs="S-NORLAUDANOSOLINE-atom21 S-NORLAUDANOSOLINE-atom12" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond7" atomRefs="S-NORLAUDANOSOLINE-atom12 S-NORLAUDANOSOLINE-atom14" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond8" atomRefs="S-NORLAUDANOSOLINE-atom11 S-NORLAUDANOSOLINE-atom19" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond9" atomRefs="S-NORLAUDANOSOLINE-atom10 S-NORLAUDANOSOLINE-atom13" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond10" atomRefs="S-NORLAUDANOSOLINE-atom10 S-NORLAUDANOSOLINE-atom11" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond11" atomRefs="S-NORLAUDANOSOLINE-atom9 S-NORLAUDANOSOLINE-atom20" order="2"/> <bond id="S-NORLAUDANOSOLINE-bond12" atomRefs="S-NORLAUDANOSOLINE-atom18 S-NORLAUDANOSOLINE-atom9" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond13" atomRefs="S-NORLAUDANOSOLINE-atom19 S-NORLAUDANOSOLINE-atom8" order="2"/> <bond id="S-NORLAUDANOSOLINE-bond14" atomRefs="S-NORLAUDANOSOLINE-atom8 S-NORLAUDANOSOLINE-atom17" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond15" atomRefs="S-NORLAUDANOSOLINE-atom16 S-NORLAUDANOSOLINE-atom7" order="2"/> <bond id="S-NORLAUDANOSOLINE-bond16" atomRefs="S-NORLAUDANOSOLINE-atom7 S-NORLAUDANOSOLINE-atom14" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond17" atomRefs="S-NORLAUDANOSOLINE-atom6 S-NORLAUDANOSOLINE-atom15" order="2"/> <bond id="S-NORLAUDANOSOLINE-bond18" atomRefs="S-NORLAUDANOSOLINE-atom14 S-NORLAUDANOSOLINE-atom5" order="2"/> <bond id="S-NORLAUDANOSOLINE-bond19" atomRefs="S-NORLAUDANOSOLINE-atom5 S-NORLAUDANOSOLINE-atom6" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond20" atomRefs="S-NORLAUDANOSOLINE-atom4 S-NORLAUDANOSOLINE-atom18" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond21" atomRefs="S-NORLAUDANOSOLINE-atom3 S-NORLAUDANOSOLINE-atom17" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond22" atomRefs="S-NORLAUDANOSOLINE-atom2 S-NORLAUDANOSOLINE-atom16" order="1"/> <bond id="S-NORLAUDANOSOLINE-bond23" atomRefs="S-NORLAUDANOSOLINE-atom1 S-NORLAUDANOSOLINE-atom15" order="1"/> <formula concise="H 18 N 1 C 16 O 4"/> 288.322 C3(CC1(=CC(O)=C(O)C=C1C(CC2(=CC=C(O)C(O)=C2))[N+]3))
<atom id="CYS-GLY-atom1" elementType="N" x2="22542.0" y2="-23913.0"/> <atom id="CYS-GLY-atom2" elementType="N" x2="497.0" y2="-19926.0" formalCharge="1"/> <atom id="CYS-GLY-atom3" elementType="C" x2="29892.0" y2="-11086.0"/> <atom id="CYS-GLY-atom4" elementType="C" x2="29892.0" y2="-19926.0"/> <atom id="CYS-GLY-atom5" elementType="O" x2="15319.0" y2="-11706.0"/> <atom id="CYS-GLY-atom6" elementType="C" x2="7596.0" y2="-32133.0"/> <atom id="CYS-GLY-atom7" elementType="C" x2="7596.0" y2="-23913.0"/> <atom id="CYS-GLY-atom8" elementType="S" x2="1244.0" y2="-37364.0"/> <atom id="CYS-GLY-atom9" elementType="C" x2="15319.0" y2="-19926.0"/> <atom id="CYS-GLY-atom10" elementType="O" x2="22419.0" y2="-7723.0"/> <atom id="CYS-GLY-atom11" elementType="O" x2="37240.0" y2="-7596.0" formalCharge="-1"/> <bond id="CYS-GLY-bond1" atomRefs="CYS-GLY-atom1 CYS-GLY-atom9" order="1"/> <bond id="CYS-GLY-bond2" atomRefs="CYS-GLY-atom2 CYS-GLY-atom7" order="1"/> <bond id="CYS-GLY-bond3" atomRefs="CYS-GLY-atom3 CYS-GLY-atom4" order="1"/> <bond id="CYS-GLY-bond4" atomRefs="CYS-GLY-atom4 CYS-GLY-atom1" order="1"/> <bond id="CYS-GLY-bond5" atomRefs="CYS-GLY-atom5 CYS-GLY-atom9" order="2"/> <bond id="CYS-GLY-bond6" atomRefs="CYS-GLY-atom6 CYS-GLY-atom7" order="1"/> <bond id="CYS-GLY-bond7" atomRefs="CYS-GLY-atom8 CYS-GLY-atom6" order="1"/> <bond id="CYS-GLY-bond8" atomRefs="CYS-GLY-atom9 CYS-GLY-atom7" order="1"/> <bond id="CYS-GLY-bond9" atomRefs="CYS-GLY-atom10 CYS-GLY-atom3" order="2"/> <bond id="CYS-GLY-bond10" atomRefs="CYS-GLY-atom11 CYS-GLY-atom3" order="1"/> <formula concise="H 10 S 1 O 3 C 5 N 2"/> 178.206 C(NC(C(CS)[N+])=O)C([O-])=O
<cml> <molecule id="CPD66-39" title="a 2,3,4-saturated fatty acid" formalCharge="-1"> <atomArray> <atom id="CPD66-39-atom1" elementType="C" x2="3684.0" y2="3502.0"/> <atom id="CPD66-39-atom2" elementType="C" x2="-2959.0" y2="-1390.0"/> <atom id="CPD66-39-atom3" elementType="O" x2="-11233.0" y2="3502.0" formalCharge="-1"/> <atom id="CPD66-39-atom4" elementType="O" x2="-2959.0" y2="-11233.0"/> <atom id="CPD66-39-atom5" elementType="C" x2="10829.0" y2="-623.0"/> <atom id="CPD66-39-atom6" elementType="C" x2="16762.0" y2="3916.0"/> <atom id="CPD66-39-atom7" elementType="R" x2="23608.0" y2="-1006.0"/> </atomArray> <bondArray> <bond id="CPD66-39-bond1" atomRefs="CPD66-39-atom4 CPD66-39-atom2" order="2"/> <bond id="CPD66-39-bond2" atomRefs="CPD66-39-atom3 CPD66-39-atom2" order="1"/> <bond id="CPD66-39-bond3" atomRefs="CPD66-39-atom2 CPD66-39-atom1" order="1"/> <bond id="CPD66-39-bond4" atomRefs="CPD66-39-atom1 CPD66-39-atom5" order="1"/> <bond id="CPD66-39-bond5" atomRefs="CPD66-39-atom5 CPD66-39-atom6" order="1"/> <bond id="CPD66-39-bond6" atomRefs="CPD66-39-atom6 CPD66-39-atom7" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])CCC([O-])=O</string> </molecule> </cml>
<atom id="SER-atom1" elementType="C" x2="1396.0" y2="1037.0"/> <atom id="SER-atom2" elementType="C" x2="1326.0" y2="993.0"/> <atom id="SER-atom3" elementType="C" x2="1467.0" y2="996.0"/> <atom id="SER-atom4" elementType="N" x2="1398.0" y2="1120.0" formalCharge="1"/> <atom id="SER-atom5" elementType="O" x2="1254.0" y2="1033.0" formalCharge="-1"/> <atom id="SER-atom6" elementType="O" x2="1328.0" y2="910.0"/> <atom id="SER-atom7" elementType="O" x2="1540.0" y2="1039.0"/> <bond id="SER-bond1" atomRefs="SER-atom1 SER-atom2" order="1"/> <bond id="SER-bond2" atomRefs="SER-atom1 SER-atom3" order="1"/> <bond id="SER-bond3" atomRefs="SER-atom1 SER-atom4" order="1"/> <bond id="SER-bond4" atomRefs="SER-atom2 SER-atom5" order="1"/> <bond id="SER-bond5" atomRefs="SER-atom2 SER-atom6" order="2"/> <bond id="SER-bond6" atomRefs="SER-atom3 SER-atom7" order="1"/> <formula concise="H 7 O 3 N 1 C 3"/> 105.093 C(=O)([O-])C([N+])CO
<atom id="Deoxynucleotides-atom1" elementType="O" x2="2467700.0" y2="-1986600.0"/> <atom id="Deoxynucleotides-atom2" elementType="O" x2="4449200.0" y2="-1300.0"/> <atom id="Deoxynucleotides-atom3" elementType="O" x2="2465200.0" y2="-340900.0" formalCharge="-1"/> <atom id="Deoxynucleotides-atom4" elementType="Bases" x2="6935800.0" y2="-2577500.0"/> <atom id="Deoxynucleotides-atom5" elementType="C" x2="3904300.0" y2="-1709900.0"/> <atom id="Deoxynucleotides-atom6" elementType="O" x2="3290500.0" y2="-1161800.0"/> <atom id="Deoxynucleotides-atom7" elementType="O" x2="5346700.0" y2="-1931700.0"/> <atom id="Deoxynucleotides-atom8" elementType="O" x2="1644000.0" y2="-1163600.0" formalCharge="-1"/> <atom id="Deoxynucleotides-atom9" elementType="C" x2="5762600.0" y2="-665200.0"/> <atom id="Deoxynucleotides-atom10" elementType="C" x2="4935300.0" y2="-665200.0"/> <atom id="Deoxynucleotides-atom11" elementType="C" x2="6017000.0" y2="-1452500.0"/> <atom id="Deoxynucleotides-atom12" elementType="C" x2="4685600.0" y2="-1452500.0"/> <atom id="Deoxynucleotides-atom13" elementType="P" x2="2466800.0" y2="-1163600.0"/> <bond id="Deoxynucleotides-bond1" atomRefs="Deoxynucleotides-atom10 Deoxynucleotides-atom12" order="1"/> <bond id="Deoxynucleotides-bond2" atomRefs="Deoxynucleotides-atom9 Deoxynucleotides-atom11" order="1"/> <bond id="Deoxynucleotides-bond3" atomRefs="Deoxynucleotides-atom9 Deoxynucleotides-atom10" order="1"/> <bond id="Deoxynucleotides-bond4" atomRefs="Deoxynucleotides-atom8 Deoxynucleotides-atom13" order="1"/> <bond id="Deoxynucleotides-bond5" atomRefs="Deoxynucleotides-atom7 Deoxynucleotides-atom12" order="1"/> <bond id="Deoxynucleotides-bond6" atomRefs="Deoxynucleotides-atom7 Deoxynucleotides-atom11" order="1"/> <bond id="Deoxynucleotides-bond7" atomRefs="Deoxynucleotides-atom6 Deoxynucleotides-atom13" order="1"/> <bond id="Deoxynucleotides-bond8" atomRefs="Deoxynucleotides-atom12 Deoxynucleotides-atom5" order="1"/> <bond id="Deoxynucleotides-bond9" atomRefs="Deoxynucleotides-atom5 Deoxynucleotides-atom6" order="1"/> <bond id="Deoxynucleotides-bond10" atomRefs="Deoxynucleotides-atom11 Deoxynucleotides-atom4" order="1"/> <bond id="Deoxynucleotides-bond11" atomRefs="Deoxynucleotides-atom3 Deoxynucleotides-atom13" order="1"/> <bond id="Deoxynucleotides-bond12" atomRefs="Deoxynucleotides-atom10 Deoxynucleotides-atom2" order="1"/> <bond id="Deoxynucleotides-bond13" atomRefs="Deoxynucleotides-atom1 Deoxynucleotides-atom13" order="2"/> <formula concise=""/> C(OP(=O)([O-])[O-])C1(OC([a nucleobase])CC(O)1)
<atom id="AICAR-atom1" elementType="N" x2="412080.0" y2="269580.0"/> <atom id="AICAR-atom2" elementType="C" x2="403330.0" y2="397080.0"/> <atom id="AICAR-atom3" elementType="C" x2="478330.0" y2="220830.0"/> <atom id="AICAR-atom4" elementType="C" x2="453330.0" y2="142920.0"/> <atom id="AICAR-atom5" elementType="N" x2="370420.0" y2="142920.0"/> <atom id="AICAR-atom6" elementType="C" x2="377920.0" y2="475830.0"/> <atom id="AICAR-atom7" elementType="C" x2="345420.0" y2="220830.0"/> <atom id="AICAR-atom8" elementType="O" x2="336670.0" y2="349170.0"/> <atom id="AICAR-atom9" elementType="P" x2="33080.0" y2="350980.0"/> <atom id="AICAR-atom10" elementType="C" x2="269580.0" y2="397080.0"/> <atom id="AICAR-atom11" elementType="C" x2="295420.0" y2="475830.0"/> <atom id="AICAR-atom12" elementType="C" x2="501670.0" y2="75830.0"/> <atom id="AICAR-atom13" elementType="C" x2="198080.0" y2="350980.0"/> <atom id="AICAR-atom14" elementType="O" x2="115580.0" y2="350980.0"/> <atom id="AICAR-atom15" elementType="O" x2="32670.0" y2="433480.0" formalCharge="-1"/> <atom id="AICAR-atom16" elementType="O" x2="-49420.0" y2="350570.0" formalCharge="-1"/> <atom id="AICAR-atom17" elementType="O" x2="32670.0" y2="268480.0"/> <atom id="AICAR-atom18" elementType="N" x2="549580.0" y2="262080.0"/> <atom id="AICAR-atom19" elementType="O" x2="468330.0" y2="830.0"/> <atom id="AICAR-atom20" elementType="O" x2="427080.0" y2="543330.0"/> <atom id="AICAR-atom21" elementType="N" x2="583330.0" y2="84580.0"/> <atom id="AICAR-atom22" elementType="O" x2="245830.0" y2="544170.0"/> <bond id="AICAR-bond1" atomRefs="AICAR-atom2 AICAR-atom1" order="1"/> <bond id="AICAR-bond2" atomRefs="AICAR-atom3 AICAR-atom1" order="1"/> <bond id="AICAR-bond3" atomRefs="AICAR-atom4 AICAR-atom3" order="2"/> <bond id="AICAR-bond4" atomRefs="AICAR-atom5 AICAR-atom7" order="2"/> <bond id="AICAR-bond5" atomRefs="AICAR-atom6 AICAR-atom2" order="1"/> <bond id="AICAR-bond6" atomRefs="AICAR-atom7 AICAR-atom1" order="1"/> <bond id="AICAR-bond7" atomRefs="AICAR-atom8 AICAR-atom2" order="1"/> <bond id="AICAR-bond8" atomRefs="AICAR-atom9 AICAR-atom14" order="1"/> <bond id="AICAR-bond9" atomRefs="AICAR-atom10 AICAR-atom8" order="1"/> <bond id="AICAR-bond10" atomRefs="AICAR-atom11 AICAR-atom6" order="1"/> <bond id="AICAR-bond11" atomRefs="AICAR-atom12 AICAR-atom4" order="1"/> <bond id="AICAR-bond12" atomRefs="AICAR-atom10 AICAR-atom13" order="1"/> <bond id="AICAR-bond13" atomRefs="AICAR-atom14 AICAR-atom13" order="1"/> <bond id="AICAR-bond14" atomRefs="AICAR-atom15 AICAR-atom9" order="1"/> <bond id="AICAR-bond15" atomRefs="AICAR-atom16 AICAR-atom9" order="1"/> <bond id="AICAR-bond16" atomRefs="AICAR-atom17 AICAR-atom9" order="2"/> <bond id="AICAR-bond17" atomRefs="AICAR-atom18 AICAR-atom3" order="1"/> <bond id="AICAR-bond18" atomRefs="AICAR-atom19 AICAR-atom12" order="2"/> <bond id="AICAR-bond19" atomRefs="AICAR-atom6 AICAR-atom20" order="1"/> <bond id="AICAR-bond20" atomRefs="AICAR-atom21 AICAR-atom12" order="1"/> <bond id="AICAR-bond21" atomRefs="AICAR-atom11 AICAR-atom22" order="1"/> <bond id="AICAR-bond22" atomRefs="AICAR-atom4 AICAR-atom5" order="1"/> <bond id="AICAR-bond23" atomRefs="AICAR-atom10 AICAR-atom11" order="1"/> <formula concise="H 13 P 1 O 8 C 9 N 4"/> 336.197 C1(N(C(N)=C(N=1)C(N)=O)C2(OC(C(O)C(O)2)COP(=O)([O-])[O-])) Imidazole-4-carboxamide, 5-amino-1-beta-D-ribofuranosyl-, 5-(dihydrogen phosphate)
<cml> <molecule id="Phosphoserines" title="L(or D)-O-phosphoserine" formalCharge="-3" dictRef="dictPhosphoserines"> <atomArray> <atom id="Phosphoserines-atom1" elementType="C" x2="-8220.0" y2="-854.0"/> <atom id="Phosphoserines-atom2" elementType="C" x2="-8935.0" y2="-442.0"/> <atom id="Phosphoserines-atom3" elementType="C" x2="-8935.0" y2="383.0"/> <atom id="Phosphoserines-atom4" elementType="O" x2="-8220.0" y2="796.0"/> <atom id="Phosphoserines-atom5" elementType="O" x2="-7506.0" y2="-442.0"/> <atom id="Phosphoserines-atom6" elementType="O" x2="-8220.0" y2="-1680.0" formalCharge="-1"/> <atom id="Phosphoserines-atom7" elementType="N" x2="-9650.0" y2="-854.0"/> <atom id="Phosphoserines-atom8" elementType="P" x2="-8220.0" y2="1621.0"/> <atom id="Phosphoserines-atom9" elementType="O" x2="-7396.0" y2="1621.0" formalCharge="-1"/> <atom id="Phosphoserines-atom10" elementType="O" x2="-9046.0" y2="1621.0" formalCharge="-1"/> <atom id="Phosphoserines-atom11" elementType="O" x2="-8220.0" y2="2446.0"/> </atomArray> <bondArray> <bond id="Phosphoserines-bond1" atomRefs="Phosphoserines-atom1 Phosphoserines-atom2" order="1"/> <bond id="Phosphoserines-bond2" atomRefs="Phosphoserines-atom2 Phosphoserines-atom3" order="1"/> <bond id="Phosphoserines-bond3" atomRefs="Phosphoserines-atom3 Phosphoserines-atom4" order="1"/> <bond id="Phosphoserines-bond4" atomRefs="Phosphoserines-atom1 Phosphoserines-atom5" order="2"/> <bond id="Phosphoserines-bond5" atomRefs="Phosphoserines-atom1 Phosphoserines-atom6" order="1"/> <bond id="Phosphoserines-bond6" atomRefs="Phosphoserines-atom2 Phosphoserines-atom7" order="1"/> <bond id="Phosphoserines-bond7" atomRefs="Phosphoserines-atom4 Phosphoserines-atom8" order="1"/> <bond id="Phosphoserines-bond8" atomRefs="Phosphoserines-atom8 Phosphoserines-atom9" order="1"/> <bond id="Phosphoserines-bond9" atomRefs="Phosphoserines-atom8 Phosphoserines-atom10" order="1"/> <bond id="Phosphoserines-bond10" atomRefs="Phosphoserines-atom8 Phosphoserines-atom11" order="2"/> </bondArray> <formula concise="H 5 P 1 N 1 O 6 C 3"/> <string title="smiles">C([O-])(=O)C(N)COP(=O)([O-])[O-]</string> </molecule> </cml>
<cml> <molecule id="Protein-L-Arginines" title="a [protein]-L-arginine" formalCharge="0" dictRef="dictProtein-L-Arginines"> <atomArray> <atom id="Protein-L-Arginines-atom1" elementType="C" x2="3830.0" y2="-11918.0"/> <atom id="Protein-L-Arginines-atom2" elementType="C" x2="-17453.0" y2="-24156.0"/> <atom id="Protein-L-Arginines-atom3" elementType="O" x2="-24476.0" y2="-20005.0"/> <atom id="Protein-L-Arginines-atom4" elementType="C" x2="25113.0" y2="-7767.0"/> <atom id="Protein-L-Arginines-atom5" elementType="Protein" x2="-17877.0" y2="-32350.0"/> <atom id="Protein-L-Arginines-atom6" elementType="C" x2="10960.0" y2="-7767.0"/> <atom id="Protein-L-Arginines-atom7" elementType="Protein" x2="-32350.0" y2="-7023.0"/> <atom id="Protein-L-Arginines-atom8" elementType="O" x2="-17453.0" y2="427.0"/> <atom id="Protein-L-Arginines-atom9" elementType="N" x2="-10323.0" y2="-20005.0"/> <atom id="Protein-L-Arginines-atom10" elementType="C" x2="-3193.0" y2="-7767.0"/> <atom id="Protein-L-Arginines-atom11" elementType="N" x2="18090.0" y2="-11918.0"/> <atom id="Protein-L-Arginines-atom12" elementType="N" x2="-24476.0" y2="-11918.0"/> <atom id="Protein-L-Arginines-atom13" elementType="N" x2="25113.0" y2="427.0"/> <atom id="Protein-L-Arginines-atom14" elementType="C" x2="-10323.0" y2="-11918.0"/> <atom id="Protein-L-Arginines-atom15" elementType="C" x2="-17453.0" y2="-7767.0"/> <atom id="Protein-L-Arginines-atom16" elementType="N" x2="32243.0" y2="-11918.0"/> </atomArray> <bondArray> <bond id="Protein-L-Arginines-bond1" atomRefs="Protein-L-Arginines-atom1 Protein-L-Arginines-atom10" order="1"/> <bond id="Protein-L-Arginines-bond2" atomRefs="Protein-L-Arginines-atom1 Protein-L-Arginines-atom6" order="1"/> <bond id="Protein-L-Arginines-bond3" atomRefs="Protein-L-Arginines-atom2 Protein-L-Arginines-atom5" order="1"/> <bond id="Protein-L-Arginines-bond4" atomRefs="Protein-L-Arginines-atom3 Protein-L-Arginines-atom2" order="2"/> <bond id="Protein-L-Arginines-bond5" atomRefs="Protein-L-Arginines-atom6 Protein-L-Arginines-atom11" order="1"/> <bond id="Protein-L-Arginines-bond6" atomRefs="Protein-L-Arginines-atom7 Protein-L-Arginines-atom12" order="1"/> <bond id="Protein-L-Arginines-bond7" atomRefs="Protein-L-Arginines-atom8 Protein-L-Arginines-atom15" order="2"/> <bond id="Protein-L-Arginines-bond8" atomRefs="Protein-L-Arginines-atom9 Protein-L-Arginines-atom2" order="1"/> <bond id="Protein-L-Arginines-bond9" atomRefs="Protein-L-Arginines-atom10 Protein-L-Arginines-atom14" order="1"/> <bond id="Protein-L-Arginines-bond10" atomRefs="Protein-L-Arginines-atom11 Protein-L-Arginines-atom4" order="1"/> <bond id="Protein-L-Arginines-bond11" atomRefs="Protein-L-Arginines-atom12 Protein-L-Arginines-atom15" order="1"/> <bond id="Protein-L-Arginines-bond12" atomRefs="Protein-L-Arginines-atom13 Protein-L-Arginines-atom4" order="2"/> <bond id="Protein-L-Arginines-bond13" atomRefs="Protein-L-Arginines-atom14 Protein-L-Arginines-atom9" order="1"/> <bond id="Protein-L-Arginines-bond14" atomRefs="Protein-L-Arginines-atom15 Protein-L-Arginines-atom14" order="1"/> <bond id="Protein-L-Arginines-bond15" atomRefs="Protein-L-Arginines-atom16 Protein-L-Arginines-atom4" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(NC(N)=N)CCC(C(N[Protein])=O)NC(=O)[Protein]</string> </molecule> </cml>
<cml> <molecule id="Proteins-L-Threonines" title="a [protein]-L-threonine" formalCharge="0"> <atomArray> <atom id="Proteins-L-Threonines-atom1" elementType="Protein" x2="12828.0" y2="5322.0"/> <atom id="Proteins-L-Threonines-atom2" elementType="C" x2="5683.0" y2="9447.0"/> <atom id="Proteins-L-Threonines-atom3" elementType="O" x2="5683.0" y2="17697.0"/> <atom id="Proteins-L-Threonines-atom4" elementType="N" x2="-8606.0" y2="9447.0"/> <atom id="Proteins-L-Threonines-atom5" elementType="Protein" x2="-15751.0" y2="5322.0"/> <atom id="Proteins-L-Threonines-atom6" elementType="C" x2="-1461.0" y2="5322.0"/> <atom id="Proteins-L-Threonines-atom7" elementType="C" x2="-1461.0" y2="-2928.0"/> <atom id="Proteins-L-Threonines-atom8" elementType="C" x2="5684.0" y2="-7053.0"/> <atom id="Proteins-L-Threonines-atom9" elementType="O" x2="-8606.0" y2="-7053.0"/> </atomArray> <bondArray> <bond id="Proteins-L-Threonines-bond1" atomRefs="Proteins-L-Threonines-atom6 Proteins-L-Threonines-atom2" order="1"/> <bond id="Proteins-L-Threonines-bond2" atomRefs="Proteins-L-Threonines-atom2 Proteins-L-Threonines-atom1" order="1"/> <bond id="Proteins-L-Threonines-bond3" atomRefs="Proteins-L-Threonines-atom2 Proteins-L-Threonines-atom3" order="2"/> <bond id="Proteins-L-Threonines-bond4" atomRefs="Proteins-L-Threonines-atom6 Proteins-L-Threonines-atom4" order="1"/> <bond id="Proteins-L-Threonines-bond5" atomRefs="Proteins-L-Threonines-atom4 Proteins-L-Threonines-atom5" order="1"/> <bond id="Proteins-L-Threonines-bond6" atomRefs="Proteins-L-Threonines-atom6 Proteins-L-Threonines-atom7" order="1"/> <bond id="Proteins-L-Threonines-bond7" atomRefs="Proteins-L-Threonines-atom7 Proteins-L-Threonines-atom8" order="1"/> <bond id="Proteins-L-Threonines-bond8" atomRefs="Proteins-L-Threonines-atom7 Proteins-L-Threonines-atom9" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([Protein])C(C(O)C)N[Protein]</string> </molecule> </cml>
<cml> <molecule id="CPD-426" title="an N-acylglycine" formalCharge="0" dictRef="dictCPD-426"> <atomArray> <atom id="CPD-426-atom1" elementType="N" x2="3754.0" y2="-2482.0"/> <atom id="CPD-426-atom2" elementType="C" x2="3766.0" y2="-1721.0"/> <atom id="CPD-426-atom3" elementType="C" x2="4459.0" y2="-1478.0"/> <atom id="CPD-426-atom4" elementType="O" x2="4459.0" y2="-747.0"/> <atom id="CPD-426-atom5" elementType="C" x2="2932.0" y2="-3117.0"/> <atom id="CPD-426-atom6" elementType="R" x2="2945.0" y2="-3892.0"/> <atom id="CPD-426-atom7" elementType="O" x2="2284.0" y2="-2739.0"/> <atom id="CPD-426-atom8" elementType="O" x2="5071.0" y2="-1912.0"/> </atomArray> <bondArray> <bond id="CPD-426-bond1" atomRefs="CPD-426-atom3 CPD-426-atom8" order="1"/> <bond id="CPD-426-bond2" atomRefs="CPD-426-atom5 CPD-426-atom7" order="2"/> <bond id="CPD-426-bond3" atomRefs="CPD-426-atom5 CPD-426-atom6" order="1"/> <bond id="CPD-426-bond4" atomRefs="CPD-426-atom1 CPD-426-atom5" order="1"/> <bond id="CPD-426-bond5" atomRefs="CPD-426-atom3 CPD-426-atom4" order="2"/> <bond id="CPD-426-bond6" atomRefs="CPD-426-atom2 CPD-426-atom3" order="1"/> <bond id="CPD-426-bond7" atomRefs="CPD-426-atom1 CPD-426-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(CNC([R])=O)(=O)O</string> </molecule> </cml>
<cml> <molecule id="3-carboxy-3-dimethylammonio-propyl-L-his" title="2-[3-carboxy-3-(dimethylammonio)propyl]-L-histidine in eEF-2" formalCharge="0" dictRef="dict3-carboxy-3-dimethylammonio-propyl-L-his"> <atomArray> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom1" elementType="C" x2="8733.0" y2="-3874.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom2" elementType="C" x2="9685.0" y2="-4940.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom3" elementType="N" x2="4059.0" y2="-1469.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom4" elementType="eEF-2" x2="6193.0" y2="-1926.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom5" elementType="O" x2="7838.0" y2="-6588.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom6" elementType="O" x2="5505.0" y2="-673.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom7" elementType="O" x2="9237.0" y2="-6298.0" formalCharge="-1"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom8" elementType="C" x2="5216.0" y2="-3900.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom9" elementType="C" x2="7333.0" y2="-4165.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom10" elementType="C" x2="7503.0" y2="-4973.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom11" elementType="C" x2="4750.0" y2="-2721.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom12" elementType="N" x2="6298.0" y2="-3121.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom13" elementType="N" x2="5880.0" y2="-4388.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom14" elementType="C" x2="5487.0" y2="-1499.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom15" elementType="C" x2="8453.0" y2="-6039.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom16" elementType="C" x2="5474.0" y2="-3118.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom17" elementType="C" x2="6550.0" y2="-3907.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom18" elementType="C" x2="4764.0" y2="-1896.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom19" elementType="C" x2="8285.0" y2="-5231.0"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom20" elementType="N" x2="8901.0" y2="-4682.0" formalCharge="1"/> <atom id="3-carboxy-3-dimethylammonio-propyl-L-his-atom21" elementType="eEF-2" x2="3344.0" y2="-1881.0"/> </atomArray> <bondArray> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond1" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom19 3-carboxy-3-dimethylammonio-propyl-L-his-atom20" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond2" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom15 3-carboxy-3-dimethylammonio-propyl-L-his-atom19" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond3" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom14 3-carboxy-3-dimethylammonio-propyl-L-his-atom18" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond4" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom17 3-carboxy-3-dimethylammonio-propyl-L-his-atom13" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond5" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom12 3-carboxy-3-dimethylammonio-propyl-L-his-atom17" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond6" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom16 3-carboxy-3-dimethylammonio-propyl-L-his-atom12" order="2"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond7" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom11 3-carboxy-3-dimethylammonio-propyl-L-his-atom18" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond8" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom11 3-carboxy-3-dimethylammonio-propyl-L-his-atom16" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond9" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom10 3-carboxy-3-dimethylammonio-propyl-L-his-atom19" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond10" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom9 3-carboxy-3-dimethylammonio-propyl-L-his-atom17" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond11" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom9 3-carboxy-3-dimethylammonio-propyl-L-his-atom10" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond12" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom8 3-carboxy-3-dimethylammonio-propyl-L-his-atom16" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond13" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom13 3-carboxy-3-dimethylammonio-propyl-L-his-atom8" order="2"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond14" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom7 3-carboxy-3-dimethylammonio-propyl-L-his-atom15" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond15" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom6 3-carboxy-3-dimethylammonio-propyl-L-his-atom14" order="2"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond16" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom5 3-carboxy-3-dimethylammonio-propyl-L-his-atom15" order="2"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond17" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom4 3-carboxy-3-dimethylammonio-propyl-L-his-atom14" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond18" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom3 3-carboxy-3-dimethylammonio-propyl-L-his-atom18" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond19" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom2 3-carboxy-3-dimethylammonio-propyl-L-his-atom20" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond20" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom1 3-carboxy-3-dimethylammonio-propyl-L-his-atom20" order="1"/> <bond id="3-carboxy-3-dimethylammonio-propyl-L-his-bond21" atomRefs="3-carboxy-3-dimethylammonio-propyl-L-his-atom3 3-carboxy-3-dimethylammonio-propyl-L-his-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C[N+](C)C(CCC1(N=C(C=N1)CC(N[eEF-2])C([eEF-2])=O))C(=O)[O-]</string> </molecule> </cml>
<atom id="2-AMINO-MUCONATE-atom1" elementType="C" x2="-3751.0" y2="-12974.0"/> <atom id="2-AMINO-MUCONATE-atom2" elementType="C" x2="-10896.0" y2="-8849.0"/> <atom id="2-AMINO-MUCONATE-atom3" elementType="C" x2="-10896.0" y2="-598.0"/> <atom id="2-AMINO-MUCONATE-atom4" elementType="C" x2="-3751.0" y2="3527.0"/> <atom id="2-AMINO-MUCONATE-atom5" elementType="C" x2="3394.0" y2="-598.0"/> <atom id="2-AMINO-MUCONATE-atom6" elementType="C" x2="3394.0" y2="-8849.0"/> <atom id="2-AMINO-MUCONATE-atom7" elementType="N" x2="-3751.0" y2="-21224.0"/> <atom id="2-AMINO-MUCONATE-atom8" elementType="O" x2="11644.0" y2="-8849.0"/> <atom id="2-AMINO-MUCONATE-atom9" elementType="O" x2="9227.0" y2="-14682.0" formalCharge="-1"/> <atom id="2-AMINO-MUCONATE-atom10" elementType="O" x2="11644.0" y2="-598.0"/> <atom id="2-AMINO-MUCONATE-atom11" elementType="O" x2="9227.0" y2="5235.0" formalCharge="-1"/> <bond id="2-AMINO-MUCONATE-bond1" atomRefs="2-AMINO-MUCONATE-atom1 2-AMINO-MUCONATE-atom2" order="2"/> <bond id="2-AMINO-MUCONATE-bond2" atomRefs="2-AMINO-MUCONATE-atom2 2-AMINO-MUCONATE-atom3" order="1"/> <bond id="2-AMINO-MUCONATE-bond3" atomRefs="2-AMINO-MUCONATE-atom3 2-AMINO-MUCONATE-atom4" order="2"/> <bond id="2-AMINO-MUCONATE-bond4" atomRefs="2-AMINO-MUCONATE-atom4 2-AMINO-MUCONATE-atom5" order="1"/> <bond id="2-AMINO-MUCONATE-bond5" atomRefs="2-AMINO-MUCONATE-atom1 2-AMINO-MUCONATE-atom6" order="1"/> <bond id="2-AMINO-MUCONATE-bond6" atomRefs="2-AMINO-MUCONATE-atom1 2-AMINO-MUCONATE-atom7" order="1"/> <bond id="2-AMINO-MUCONATE-bond7" atomRefs="2-AMINO-MUCONATE-atom6 2-AMINO-MUCONATE-atom8" order="2"/> <bond id="2-AMINO-MUCONATE-bond8" atomRefs="2-AMINO-MUCONATE-atom6 2-AMINO-MUCONATE-atom9" order="1"/> <bond id="2-AMINO-MUCONATE-bond9" atomRefs="2-AMINO-MUCONATE-atom5 2-AMINO-MUCONATE-atom10" order="2"/> <bond id="2-AMINO-MUCONATE-bond10" atomRefs="2-AMINO-MUCONATE-atom5 2-AMINO-MUCONATE-atom11" order="1"/> <formula concise="H 5 O 4 N 1 C 6"/> 155.11 C([O-])(=O)C=CC=C(N)C([O-])=O
<atom id="HOMOARGININE-atom1" elementType="C" x2="-10625.0" y2="11250.0"/> <atom id="HOMOARGININE-atom2" elementType="C" x2="-3480.0" y2="-1125.0"/> <atom id="HOMOARGININE-atom3" elementType="C" x2="3664.0" y2="-5250.0"/> <atom id="HOMOARGININE-atom4" elementType="C" x2="3664.0" y2="-13500.0"/> <atom id="HOMOARGININE-atom5" elementType="C" x2="10809.0" y2="-17625.0"/> <atom id="HOMOARGININE-atom6" elementType="C" x2="10809.0" y2="-25875.0"/> <atom id="HOMOARGININE-atom7" elementType="C" x2="17954.0" y2="-30000.0"/> <atom id="HOMOARGININE-atom8" elementType="O" x2="25099.0" y2="-25875.0" formalCharge="-1"/> <atom id="HOMOARGININE-atom9" elementType="N" x2="3664.0" y2="-30000.0" formalCharge="1"/> <atom id="HOMOARGININE-atom10" elementType="N" x2="-3480.0" y2="7125.0"/> <atom id="HOMOARGININE-atom11" elementType="N" x2="-10625.0" y2="19500.0" formalCharge="1"/> <atom id="HOMOARGININE-atom12" elementType="N" x2="-17770.0" y2="7125.0"/> <atom id="HOMOARGININE-atom13" elementType="O" x2="17954.0" y2="-38250.0"/> <bond id="HOMOARGININE-bond1" atomRefs="HOMOARGININE-atom9 HOMOARGININE-atom6" order="1"/> <bond id="HOMOARGININE-bond2" atomRefs="HOMOARGININE-atom7 HOMOARGININE-atom8" order="1"/> <bond id="HOMOARGININE-bond3" atomRefs="HOMOARGININE-atom7 HOMOARGININE-atom13" order="2"/> <bond id="HOMOARGININE-bond4" atomRefs="HOMOARGININE-atom6 HOMOARGININE-atom7" order="1"/> <bond id="HOMOARGININE-bond5" atomRefs="HOMOARGININE-atom5 HOMOARGININE-atom6" order="1"/> <bond id="HOMOARGININE-bond6" atomRefs="HOMOARGININE-atom4 HOMOARGININE-atom5" order="1"/> <bond id="HOMOARGININE-bond7" atomRefs="HOMOARGININE-atom3 HOMOARGININE-atom4" order="1"/> <bond id="HOMOARGININE-bond8" atomRefs="HOMOARGININE-atom2 HOMOARGININE-atom3" order="1"/> <bond id="HOMOARGININE-bond9" atomRefs="HOMOARGININE-atom10 HOMOARGININE-atom2" order="1"/> <bond id="HOMOARGININE-bond10" atomRefs="HOMOARGININE-atom1 HOMOARGININE-atom12" order="1"/> <bond id="HOMOARGININE-bond11" atomRefs="HOMOARGININE-atom1 HOMOARGININE-atom10" order="1"/> <bond id="HOMOARGININE-bond12" atomRefs="HOMOARGININE-atom1 HOMOARGININE-atom11" order="2"/> <formula concise="H 17 N 4 O 2 C 7"/> 189.237 C(C(CCCCNC(=[N+])N)[N+])(=O)[O-]
<atom id="DPG-atom1" elementType="C" x2="-675.0" y2="-22868.0"/> <atom id="DPG-atom2" elementType="P" x2="22772.0" y2="-14956.0"/> <atom id="DPG-atom3" elementType="O" x2="22772.0" y2="-6754.0" formalCharge="-1"/> <atom id="DPG-atom4" elementType="P" x2="-22868.0" y2="-14956.0"/> <atom id="DPG-atom5" elementType="O" x2="15342.0" y2="-14956.0"/> <atom id="DPG-atom6" elementType="O" x2="-22868.0" y2="-6754.0" formalCharge="-1"/> <atom id="DPG-atom7" elementType="O" x2="-16307.0" y2="-14956.0"/> <atom id="DPG-atom8" elementType="O" x2="-675.0" y2="-31070.0"/> <atom id="DPG-atom9" elementType="C" x2="-8009.0" y2="-14956.0"/> <atom id="DPG-atom10" elementType="O" x2="30973.0" y2="-14956.0"/> <atom id="DPG-atom11" elementType="O" x2="-8009.0" y2="-6754.0"/> <atom id="DPG-atom12" elementType="O" x2="-22868.0" y2="-23158.0" formalCharge="-1"/> <atom id="DPG-atom13" elementType="O" x2="22772.0" y2="-23158.0" formalCharge="-1"/> <atom id="DPG-atom14" elementType="O" x2="-31070.0" y2="-14956.0"/> <atom id="DPG-atom15" elementType="C" x2="6754.0" y2="-14956.0"/> <bond id="DPG-bond1" atomRefs="DPG-atom15 DPG-atom5" order="1"/> <bond id="DPG-bond2" atomRefs="DPG-atom9 DPG-atom1" order="1"/> <bond id="DPG-bond3" atomRefs="DPG-atom9 DPG-atom11" order="2"/> <bond id="DPG-bond4" atomRefs="DPG-atom7 DPG-atom9" order="1"/> <bond id="DPG-bond5" atomRefs="DPG-atom5 DPG-atom2" order="1"/> <bond id="DPG-bond6" atomRefs="DPG-atom4 DPG-atom7" order="1"/> <bond id="DPG-bond7" atomRefs="DPG-atom4 DPG-atom6" order="1"/> <bond id="DPG-bond8" atomRefs="DPG-atom4 DPG-atom12" order="1"/> <bond id="DPG-bond9" atomRefs="DPG-atom4 DPG-atom14" order="2"/> <bond id="DPG-bond10" atomRefs="DPG-atom2 DPG-atom3" order="1"/> <bond id="DPG-bond11" atomRefs="DPG-atom2 DPG-atom13" order="1"/> <bond id="DPG-bond12" atomRefs="DPG-atom2 DPG-atom10" order="2"/> <bond id="DPG-bond13" atomRefs="DPG-atom1 DPG-atom15" order="1"/> <bond id="DPG-bond14" atomRefs="DPG-atom1 DPG-atom8" order="1"/> <formula concise="H 4 O 10 P 2 C 3"/> 262.006 C(C(O)C(OP(=O)([O-])[O-])=O)OP(=O)([O-])[O-]
<cml> <molecule id="Keratan-Gal-6S" title="[keratan]-galactose 6'-sulfate" formalCharge="-1"> <atomArray> <atom id="Keratan-Gal-6S-atom1" elementType="S" x2="1380.0" y2="1054.0"/> <atom id="Keratan-Gal-6S-atom2" elementType="O" x2="1694.0" y2="1323.0"/> <atom id="Keratan-Gal-6S-atom3" elementType="O" x2="1693.0" y2="1050.0"/> <atom id="Keratan-Gal-6S-atom4" elementType="O" x2="1836.0" y2="1051.0"/> <atom id="Keratan-Gal-6S-atom5" elementType="O" x2="1550.0" y2="1215.0"/> <atom id="Keratan-Gal-6S-atom6" elementType="O" x2="1464.0" y2="1054.0"/> <atom id="Keratan-Gal-6S-atom7" elementType="O" x2="1380.0" y2="1137.0"/> <atom id="Keratan-Gal-6S-atom8" elementType="O" x2="1380.0" y2="971.0"/> <atom id="Keratan-Gal-6S-atom9" elementType="O" x2="1298.0" y2="1054.0" formalCharge="-1"/> <atom id="Keratan-Gal-6S-atom10" elementType="O" x2="1838.0" y2="1216.0"/> <atom id="Keratan-Gal-6S-atom11" elementType="C" x2="1694.0" y2="1216.0"/> <atom id="Keratan-Gal-6S-atom12" elementType="C" x2="1766.0" y2="1175.0"/> <atom id="Keratan-Gal-6S-atom13" elementType="C" x2="1622.0" y2="1174.0"/> <atom id="Keratan-Gal-6S-atom14" elementType="C" x2="1766.0" y2="1092.0"/> <atom id="Keratan-Gal-6S-atom15" elementType="C" x2="1622.0" y2="1092.0"/> <atom id="Keratan-Gal-6S-atom16" elementType="C" x2="1550.0" y2="1050.0"/> <atom id="Keratan-Gal-6S-atom17" elementType="R2" x2="1623.0" y2="1364.0"/> <atom id="Keratan-Gal-6S-atom18" elementType="R1" x2="1836.0" y2="969.0"/> </atomArray> <bondArray> <bond id="Keratan-Gal-6S-bond1" atomRefs="Keratan-Gal-6S-atom1 Keratan-Gal-6S-atom6" order="1"/> <bond id="Keratan-Gal-6S-bond2" atomRefs="Keratan-Gal-6S-atom1 Keratan-Gal-6S-atom7" order="2"/> <bond id="Keratan-Gal-6S-bond3" atomRefs="Keratan-Gal-6S-atom1 Keratan-Gal-6S-atom8" order="2"/> <bond id="Keratan-Gal-6S-bond4" atomRefs="Keratan-Gal-6S-atom1 Keratan-Gal-6S-atom9" order="1"/> <bond id="Keratan-Gal-6S-bond5" atomRefs="Keratan-Gal-6S-atom11 Keratan-Gal-6S-atom2" order="1"/> <bond id="Keratan-Gal-6S-bond6" atomRefs="Keratan-Gal-6S-atom3 Keratan-Gal-6S-atom14" order="1"/> <bond id="Keratan-Gal-6S-bond7" atomRefs="Keratan-Gal-6S-atom3 Keratan-Gal-6S-atom15" order="1"/> <bond id="Keratan-Gal-6S-bond8" atomRefs="Keratan-Gal-6S-atom14 Keratan-Gal-6S-atom4" order="1"/> <bond id="Keratan-Gal-6S-bond9" atomRefs="Keratan-Gal-6S-atom13 Keratan-Gal-6S-atom5" order="1"/> <bond id="Keratan-Gal-6S-bond10" atomRefs="Keratan-Gal-6S-atom6 Keratan-Gal-6S-atom16" order="1"/> <bond id="Keratan-Gal-6S-bond11" atomRefs="Keratan-Gal-6S-atom12 Keratan-Gal-6S-atom10" order="1"/> <bond id="Keratan-Gal-6S-bond12" atomRefs="Keratan-Gal-6S-atom11 Keratan-Gal-6S-atom12" order="1"/> <bond id="Keratan-Gal-6S-bond13" atomRefs="Keratan-Gal-6S-atom11 Keratan-Gal-6S-atom13" order="1"/> <bond id="Keratan-Gal-6S-bond14" atomRefs="Keratan-Gal-6S-atom12 Keratan-Gal-6S-atom14" order="1"/> <bond id="Keratan-Gal-6S-bond15" atomRefs="Keratan-Gal-6S-atom13 Keratan-Gal-6S-atom15" order="1"/> <bond id="Keratan-Gal-6S-bond16" atomRefs="Keratan-Gal-6S-atom15 Keratan-Gal-6S-atom16" order="1"/> <bond id="Keratan-Gal-6S-bond17" atomRefs="Keratan-Gal-6S-atom2 Keratan-Gal-6S-atom17" order="1"/> <bond id="Keratan-Gal-6S-bond18" atomRefs="Keratan-Gal-6S-atom4 Keratan-Gal-6S-atom18" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(C(COS([O-])(=O)=O)OC(C1O)O[R1])O)O[R2]</string> </molecule> </cml>
<atom id="DIHYDROFOLATE-atom1" elementType="N" x2="61020.0" y2="51876.0"/> <atom id="DIHYDROFOLATE-atom2" elementType="C" x2="68164.0" y2="47751.0"/> <atom id="DIHYDROFOLATE-atom3" elementType="C" x2="68164.0" y2="39501.0"/> <atom id="DIHYDROFOLATE-atom4" elementType="N" x2="75309.0" y2="35376.0"/> <atom id="DIHYDROFOLATE-atom5" elementType="N" x2="75309.0" y2="51876.0"/> <atom id="DIHYDROFOLATE-atom6" elementType="N" x2="53875.0" y2="39501.0"/> <atom id="DIHYDROFOLATE-atom7" elementType="C" x2="82453.0" y2="47751.0"/> <atom id="DIHYDROFOLATE-atom8" elementType="C" x2="82453.0" y2="39501.0"/> <atom id="DIHYDROFOLATE-atom9" elementType="C" x2="89598.0" y2="35376.0"/> <atom id="DIHYDROFOLATE-atom10" elementType="C" x2="103888.0" y2="35374.0"/> <atom id="DIHYDROFOLATE-atom11" elementType="C" x2="118176.0" y2="35374.0"/> <atom id="DIHYDROFOLATE-atom12" elementType="C" x2="111031.0" y2="39499.0"/> <atom id="DIHYDROFOLATE-atom13" elementType="C" x2="103888.0" y2="27124.0"/> <atom id="DIHYDROFOLATE-atom14" elementType="C" x2="111031.0" y2="22999.0"/> <atom id="DIHYDROFOLATE-atom15" elementType="C" x2="118176.0" y2="27124.0"/> <atom id="DIHYDROFOLATE-atom16" elementType="C" x2="125321.0" y2="22999.0"/> <atom id="DIHYDROFOLATE-atom17" elementType="O" x2="125321.0" y2="14750.0"/> <atom id="DIHYDROFOLATE-atom18" elementType="N" x2="132465.0" y2="27124.0"/> <atom id="DIHYDROFOLATE-atom19" elementType="O" x2="139610.0" y2="-1751.0"/> <atom id="DIHYDROFOLATE-atom20" elementType="C" x2="139610.0" y2="22999.0"/> <atom id="DIHYDROFOLATE-atom21" elementType="O" x2="153898.0" y2="22999.0" formalCharge="-1"/> <atom id="DIHYDROFOLATE-atom22" elementType="C" x2="146753.0" y2="27124.0"/> <atom id="DIHYDROFOLATE-atom23" elementType="O" x2="146753.0" y2="35374.0"/> <atom id="DIHYDROFOLATE-atom24" elementType="C" x2="139610.0" y2="14750.0"/> <atom id="DIHYDROFOLATE-atom25" elementType="C" x2="146755.0" y2="10625.0"/> <atom id="DIHYDROFOLATE-atom26" elementType="C" x2="146755.0" y2="2375.0"/> <atom id="DIHYDROFOLATE-atom27" elementType="O" x2="153898.0" y2="-1751.0" formalCharge="-1"/> <atom id="DIHYDROFOLATE-atom28" elementType="C" x2="61020.0" y2="35376.0"/> <atom id="DIHYDROFOLATE-atom29" elementType="O" x2="61020.0" y2="27126.0"/> <atom id="DIHYDROFOLATE-atom30" elementType="C" x2="53875.0" y2="47751.0"/> <atom id="DIHYDROFOLATE-atom31" elementType="N" x2="46731.0" y2="51876.0"/> <atom id="DIHYDROFOLATE-atom32" elementType="N" x2="96742.0" y2="39501.0"/> <bond id="DIHYDROFOLATE-bond1" atomRefs="DIHYDROFOLATE-atom30 DIHYDROFOLATE-atom1" order="2"/> <bond id="DIHYDROFOLATE-bond2" atomRefs="DIHYDROFOLATE-atom30 DIHYDROFOLATE-atom6" order="1"/> <bond id="DIHYDROFOLATE-bond3" atomRefs="DIHYDROFOLATE-atom1 DIHYDROFOLATE-atom2" order="1"/> <bond id="DIHYDROFOLATE-bond4" atomRefs="DIHYDROFOLATE-atom2 DIHYDROFOLATE-atom3" order="2"/> <bond id="DIHYDROFOLATE-bond5" atomRefs="DIHYDROFOLATE-atom2 DIHYDROFOLATE-atom5" order="1"/> <bond id="DIHYDROFOLATE-bond6" atomRefs="DIHYDROFOLATE-atom3 DIHYDROFOLATE-atom4" order="1"/> <bond id="DIHYDROFOLATE-bond7" atomRefs="DIHYDROFOLATE-atom3 DIHYDROFOLATE-atom28" order="1"/> <bond id="DIHYDROFOLATE-bond8" atomRefs="DIHYDROFOLATE-atom4 DIHYDROFOLATE-atom8" order="2"/> <bond id="DIHYDROFOLATE-bond9" atomRefs="DIHYDROFOLATE-atom7 DIHYDROFOLATE-atom5" order="1"/> <bond id="DIHYDROFOLATE-bond10" atomRefs="DIHYDROFOLATE-atom28 DIHYDROFOLATE-atom6" order="1"/> <bond id="DIHYDROFOLATE-bond11" atomRefs="DIHYDROFOLATE-atom8 DIHYDROFOLATE-atom9" order="1"/> <bond id="DIHYDROFOLATE-bond12" atomRefs="DIHYDROFOLATE-atom9 DIHYDROFOLATE-atom32" order="1"/> <bond id="DIHYDROFOLATE-bond13" atomRefs="DIHYDROFOLATE-atom32 DIHYDROFOLATE-atom10" order="1"/> <bond id="DIHYDROFOLATE-bond14" atomRefs="DIHYDROFOLATE-atom12 DIHYDROFOLATE-atom10" order="2"/> <bond id="DIHYDROFOLATE-bond15" atomRefs="DIHYDROFOLATE-atom10 DIHYDROFOLATE-atom13" order="1"/> <bond id="DIHYDROFOLATE-bond16" atomRefs="DIHYDROFOLATE-atom11 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<cml> <molecule id="FORMYL-THF-GLU-N" title="an N10-formyl-tetrahydrofolate" formalCharge="0"> <atomArray> <atom id="FORMYL-THF-GLU-N-atom1" elementType="H" x2="0.0" y2="-17214.0"/> <atom id="FORMYL-THF-GLU-N-atom2" elementType="N" x2="626.0" y2="0.0"/> <atom id="FORMYL-THF-GLU-N-atom3" elementType="O" x2="41476.0" y2="-47782.0"/> <atom id="FORMYL-THF-GLU-N-atom4" elementType="O" x2="91323.0" y2="-58694.0"/> <atom id="FORMYL-THF-GLU-N-atom5" elementType="O" x2="89852.0" y2="-16074.0"/> <atom id="FORMYL-THF-GLU-N-atom6" elementType="O" x2="74217.0" y2="-17550.0"/> <atom id="FORMYL-THF-GLU-N-atom7" elementType="O" x2="14341.0" y2="-25659.0"/> <atom id="FORMYL-THF-GLU-N-atom8" elementType="C" x2="37497.0" y2="-40112.0"/> <atom id="FORMYL-THF-GLU-N-atom9" elementType="C" x2="62717.0" y2="-38197.0"/> <atom id="FORMYL-THF-GLU-N-atom10" elementType="C" x2="62717.0" y2="-23888.0"/> <atom id="FORMYL-THF-GLU-N-atom11" elementType="C" x2="54159.0" y2="-38197.0"/> <atom id="FORMYL-THF-GLU-N-atom12" elementType="C" x2="54603.0" y2="-23888.0"/> <atom id="FORMYL-THF-GLU-N-atom13" elementType="C" x2="90884.0" y2="-44241.0"/> <atom id="FORMYL-THF-GLU-N-atom14" elementType="C" x2="94570.0" y2="-37459.0"/> <atom id="FORMYL-THF-GLU-N-atom15" elementType="C" x2="36020.0" y2="-5161.0"/> <atom id="FORMYL-THF-GLU-N-atom16" elementType="C" x2="40888.0" y2="-21530.0"/> <atom id="FORMYL-THF-GLU-N-atom17" elementType="N" x2="14341.0" y2="-883.0"/> <atom id="FORMYL-THF-GLU-N-atom18" elementType="N" x2="29088.0" y2="-883.0"/> <atom id="FORMYL-THF-GLU-N-atom19" elementType="N" x2="82625.0" y2="-30821.0"/> <atom id="FORMYL-THF-GLU-N-atom20" elementType="N" x2="29088.0" y2="-17250.0"/> <atom id="FORMYL-THF-GLU-N-atom21" elementType="C" x2="95308.0" y2="-51173.0"/> <atom id="FORMYL-THF-GLU-N-atom22" elementType="C" x2="94275.0" y2="-23300.0"/> <atom id="FORMYL-THF-GLU-N-atom23" elementType="C" x2="74217.0" y2="-26103.0"/> <atom id="FORMYL-THF-GLU-N-atom24" elementType="C" x2="7409.0" y2="-5161.0"/> <atom id="FORMYL-THF-GLU-N-atom25" elementType="C" x2="66696.0" y2="-31115.0"/> <atom id="FORMYL-THF-GLU-N-atom26" elementType="C" x2="50179.0" y2="-30971.0"/> <atom id="FORMYL-THF-GLU-N-atom27" elementType="C" x2="21862.0" y2="-5161.0"/> <atom id="FORMYL-THF-GLU-N-atom28" elementType="C" x2="21862.0" y2="-13121.0"/> <atom id="FORMYL-THF-GLU-N-atom29" elementType="C" x2="14341.0" y2="-17250.0"/> <atom id="FORMYL-THF-GLU-N-atom30" elementType="C" x2="36020.0" y2="-13121.0"/> <atom id="FORMYL-THF-GLU-N-atom31" elementType="C" x2="90291.0" y2="-30821.0"/> <atom id="FORMYL-THF-GLU-N-atom32" elementType="N" x2="40888.0" y2="-30971.0"/> <atom id="FORMYL-THF-GLU-N-atom33" elementType="N" x2="7409.0" y2="-13121.0"/> <atom id="FORMYL-THF-GLU-N-atom34" elementType="O" x2="102525.0" y2="-23300.0"/> <atom id="FORMYL-THF-GLU-N-atom35" elementType="R1" x2="103558.0" y2="-51173.0"/> </atomArray> <bondArray> <bond id="FORMYL-THF-GLU-N-bond1" atomRefs="FORMYL-THF-GLU-N-atom1 FORMYL-THF-GLU-N-atom33" order="1"/> <bond id="FORMYL-THF-GLU-N-bond2" atomRefs="FORMYL-THF-GLU-N-atom2 FORMYL-THF-GLU-N-atom24" order="1"/> <bond id="FORMYL-THF-GLU-N-bond3" atomRefs="FORMYL-THF-GLU-N-atom3 FORMYL-THF-GLU-N-atom8" order="2"/> <bond id="FORMYL-THF-GLU-N-bond4" atomRefs="FORMYL-THF-GLU-N-atom4 FORMYL-THF-GLU-N-atom21" order="2"/> <bond id="FORMYL-THF-GLU-N-bond5" atomRefs="FORMYL-THF-GLU-N-atom5 FORMYL-THF-GLU-N-atom22" order="2"/> <bond id="FORMYL-THF-GLU-N-bond6" atomRefs="FORMYL-THF-GLU-N-atom6 FORMYL-THF-GLU-N-atom23" order="2"/> <bond id="FORMYL-THF-GLU-N-bond7" atomRefs="FORMYL-THF-GLU-N-atom7 FORMYL-THF-GLU-N-atom29" order="2"/> <bond id="FORMYL-THF-GLU-N-bond8" atomRefs="FORMYL-THF-GLU-N-atom35 FORMYL-THF-GLU-N-atom21" order="1"/> <bond id="FORMYL-THF-GLU-N-bond9" atomRefs="FORMYL-THF-GLU-N-atom34 FORMYL-THF-GLU-N-atom22" order="1"/> <bond id="FORMYL-THF-GLU-N-bond10" atomRefs="FORMYL-THF-GLU-N-atom8 FORMYL-THF-GLU-N-atom32" order="1"/> <bond id="FORMYL-THF-GLU-N-bond11" atomRefs="FORMYL-THF-GLU-N-atom9 FORMYL-THF-GLU-N-atom11" order="2"/> <bond id="FORMYL-THF-GLU-N-bond12" atomRefs="FORMYL-THF-GLU-N-atom25 FORMYL-THF-GLU-N-atom9" order="1"/> <bond id="FORMYL-THF-GLU-N-bond13" atomRefs="FORMYL-THF-GLU-N-atom12 FORMYL-THF-GLU-N-atom10" order="1"/> <bond id="FORMYL-THF-GLU-N-bond14" atomRefs="FORMYL-THF-GLU-N-atom10 FORMYL-THF-GLU-N-atom25" order="2"/> <bond id="FORMYL-THF-GLU-N-bond15" atomRefs="FORMYL-THF-GLU-N-atom11 FORMYL-THF-GLU-N-atom26" order="1"/> <bond id="FORMYL-THF-GLU-N-bond16" atomRefs="FORMYL-THF-GLU-N-atom26 FORMYL-THF-GLU-N-atom12" order="2"/> <bond id="FORMYL-THF-GLU-N-bond17" atomRefs="FORMYL-THF-GLU-N-atom13 FORMYL-THF-GLU-N-atom14" order="1"/> <bond id="FORMYL-THF-GLU-N-bond18" atomRefs="FORMYL-THF-GLU-N-atom13 FORMYL-THF-GLU-N-atom21" order="1"/> <bond id="FORMYL-THF-GLU-N-bond19" atomRefs="FORMYL-THF-GLU-N-atom31 FORMYL-THF-GLU-N-atom14" order="1"/> <bond id="FORMYL-THF-GLU-N-bond20" atomRefs="FORMYL-THF-GLU-N-atom15 FORMYL-THF-GLU-N-atom18" order="1"/> <bond id="FORMYL-THF-GLU-N-bond21" atomRefs="FORMYL-THF-GLU-N-atom15 FORMYL-THF-GLU-N-atom30" order="1"/> <bond id="FORMYL-THF-GLU-N-bond22" atomRefs="FORMYL-THF-GLU-N-atom30 FORMYL-THF-GLU-N-atom16" order="1"/> <bond id="FORMYL-THF-GLU-N-bond23" atomRefs="FORMYL-THF-GLU-N-atom16 FORMYL-THF-GLU-N-atom32" order="1"/> <bond id="FORMYL-THF-GLU-N-bond24" atomRefs="FORMYL-THF-GLU-N-atom17 FORMYL-THF-GLU-N-atom24" order="1"/> <bond id="FORMYL-THF-GLU-N-bond25" atomRefs="FORMYL-THF-GLU-N-atom27 FORMYL-THF-GLU-N-atom17" order="1"/> <bond id="FORMYL-THF-GLU-N-bond26" atomRefs="FORMYL-THF-GLU-N-atom18 FORMYL-THF-GLU-N-atom27" order="1"/> <bond id="FORMYL-THF-GLU-N-bond27" atomRefs="FORMYL-THF-GLU-N-atom19 FORMYL-THF-GLU-N-atom23" order="1"/> <bond id="FORMYL-THF-GLU-N-bond28" atomRefs="FORMYL-THF-GLU-N-atom19 FORMYL-THF-GLU-N-atom31" order="1"/> <bond id="FORMYL-THF-GLU-N-bond29" atomRefs="FORMYL-THF-GLU-N-atom20 FORMYL-THF-GLU-N-atom28" order="1"/> <bond id="FORMYL-THF-GLU-N-bond30" atomRefs="FORMYL-THF-GLU-N-atom20 FORMYL-THF-GLU-N-atom30" order="1"/> <bond id="FORMYL-THF-GLU-N-bond31" atomRefs="FORMYL-THF-GLU-N-atom22 FORMYL-THF-GLU-N-atom31" order="1"/> <bond id="FORMYL-THF-GLU-N-bond32" atomRefs="FORMYL-THF-GLU-N-atom23 FORMYL-THF-GLU-N-atom25" order="1"/> <bond id="FORMYL-THF-GLU-N-bond33" atomRefs="FORMYL-THF-GLU-N-atom24 FORMYL-THF-GLU-N-atom33" order="2"/> <bond id="FORMYL-THF-GLU-N-bond34" atomRefs="FORMYL-THF-GLU-N-atom26 FORMYL-THF-GLU-N-atom32" order="1"/> <bond id="FORMYL-THF-GLU-N-bond35" atomRefs="FORMYL-THF-GLU-N-atom28 FORMYL-THF-GLU-N-atom27" order="2"/> <bond id="FORMYL-THF-GLU-N-bond36" atomRefs="FORMYL-THF-GLU-N-atom29 FORMYL-THF-GLU-N-atom28" order="1"/> <bond id="FORMYL-THF-GLU-N-bond37" atomRefs="FORMYL-THF-GLU-N-atom33 FORMYL-THF-GLU-N-atom29" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(N(C1(=CC=C(C(NC(C(O)=O)CCC([R1])=O)=O)C=C1))CC3(NC2(C([NH]=C(NC=2NC3)N)=O)))=O</string> </molecule> </cml>
<atom id="4-AMINO-BUTYRALDEHYDE-atom1" elementType="C" x2="1068.0" y2="-1788.0"/> <atom id="4-AMINO-BUTYRALDEHYDE-atom2" elementType="C" x2="354.0" y2="-1375.0"/> <atom id="4-AMINO-BUTYRALDEHYDE-atom3" elementType="O" x2="1782.0" y2="-1375.0"/> <atom id="4-AMINO-BUTYRALDEHYDE-atom4" elementType="C" x2="-1074.0" y2="-1375.0"/> <atom id="4-AMINO-BUTYRALDEHYDE-atom5" elementType="N" x2="-1788.0" y2="-1788.0" formalCharge="1"/> <atom id="4-AMINO-BUTYRALDEHYDE-atom6" elementType="C" x2="-366.0" y2="-1788.0"/> <bond id="4-AMINO-BUTYRALDEHYDE-bond1" atomRefs="4-AMINO-BUTYRALDEHYDE-atom6 4-AMINO-BUTYRALDEHYDE-atom2" order="1"/> <bond id="4-AMINO-BUTYRALDEHYDE-bond2" atomRefs="4-AMINO-BUTYRALDEHYDE-atom5 4-AMINO-BUTYRALDEHYDE-atom4" order="1"/> <bond id="4-AMINO-BUTYRALDEHYDE-bond3" atomRefs="4-AMINO-BUTYRALDEHYDE-atom4 4-AMINO-BUTYRALDEHYDE-atom6" order="1"/> <bond id="4-AMINO-BUTYRALDEHYDE-bond4" atomRefs="4-AMINO-BUTYRALDEHYDE-atom3 4-AMINO-BUTYRALDEHYDE-atom1" order="2"/> <bond id="4-AMINO-BUTYRALDEHYDE-bond5" atomRefs="4-AMINO-BUTYRALDEHYDE-atom2 4-AMINO-BUTYRALDEHYDE-atom1" order="1"/> <formula concise="H 10 N 1 O 1 C 4"/> 88.129 C(CCC[N+])=O
<cml> <molecule id="3-Oxo-Delta-4-Steroids" title="a 3-oxo-delta4-steroid" formalCharge="0" dictRef="dict3-Oxo-Delta-4-Steroids"> <atomArray> <atom id="3-Oxo-Delta-4-Steroids-atom1" elementType="C" x2="3637.0" y2="-3500.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom2" elementType="C" x2="7275.0" y2="-5600.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom3" elementType="O" x2="0.0" y2="0.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom4" elementType="R" x2="9039.0" y2="-5964.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom5" elementType="C" x2="2425.0" y2="0.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom6" elementType="C" x2="4850.0" y2="0.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom7" elementType="C" x2="1212.0" y2="-2100.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom8" elementType="C" x2="6062.0" y2="-700.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom9" elementType="C" x2="9429.0" y2="-3500.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom10" elementType="C" x2="8606.0" y2="-2367.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom11" elementType="C" x2="4850.0" y2="-4200.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom12" elementType="C" x2="2425.0" y2="-2800.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom13" elementType="C" x2="6062.0" y2="-4900.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom14" elementType="C" x2="1212.0" y2="-700.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom15" elementType="C" x2="3637.0" y2="-700.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom16" elementType="C" x2="8606.0" y2="-4633.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom17" elementType="C" x2="6062.0" y2="-2100.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom18" elementType="C" x2="4850.0" y2="-2800.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom19" elementType="C" x2="7275.0" y2="-2800.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom20" elementType="C" x2="3637.0" y2="-2100.0"/> <atom id="3-Oxo-Delta-4-Steroids-atom21" elementType="C" x2="7275.0" y2="-4200.0"/> </atomArray> <bondArray> <bond id="3-Oxo-Delta-4-Steroids-bond1" atomRefs="3-Oxo-Delta-4-Steroids-atom19 3-Oxo-Delta-4-Steroids-atom21" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond2" atomRefs="3-Oxo-Delta-4-Steroids-atom18 3-Oxo-Delta-4-Steroids-atom20" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond3" atomRefs="3-Oxo-Delta-4-Steroids-atom17 3-Oxo-Delta-4-Steroids-atom19" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond4" atomRefs="3-Oxo-Delta-4-Steroids-atom17 3-Oxo-Delta-4-Steroids-atom18" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond5" atomRefs="3-Oxo-Delta-4-Steroids-atom16 3-Oxo-Delta-4-Steroids-atom21" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond6" atomRefs="3-Oxo-Delta-4-Steroids-atom15 3-Oxo-Delta-4-Steroids-atom20" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond7" atomRefs="3-Oxo-Delta-4-Steroids-atom13 3-Oxo-Delta-4-Steroids-atom21" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond8" atomRefs="3-Oxo-Delta-4-Steroids-atom12 3-Oxo-Delta-4-Steroids-atom20" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond9" atomRefs="3-Oxo-Delta-4-Steroids-atom11 3-Oxo-Delta-4-Steroids-atom18" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond10" atomRefs="3-Oxo-Delta-4-Steroids-atom11 3-Oxo-Delta-4-Steroids-atom13" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond11" atomRefs="3-Oxo-Delta-4-Steroids-atom10 3-Oxo-Delta-4-Steroids-atom19" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond12" atomRefs="3-Oxo-Delta-4-Steroids-atom9 3-Oxo-Delta-4-Steroids-atom16" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond13" atomRefs="3-Oxo-Delta-4-Steroids-atom9 3-Oxo-Delta-4-Steroids-atom10" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond14" atomRefs="3-Oxo-Delta-4-Steroids-atom8 3-Oxo-Delta-4-Steroids-atom17" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond15" atomRefs="3-Oxo-Delta-4-Steroids-atom7 3-Oxo-Delta-4-Steroids-atom14" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond16" atomRefs="3-Oxo-Delta-4-Steroids-atom7 3-Oxo-Delta-4-Steroids-atom12" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond17" atomRefs="3-Oxo-Delta-4-Steroids-atom6 3-Oxo-Delta-4-Steroids-atom15" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond18" atomRefs="3-Oxo-Delta-4-Steroids-atom6 3-Oxo-Delta-4-Steroids-atom8" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond19" atomRefs="3-Oxo-Delta-4-Steroids-atom5 3-Oxo-Delta-4-Steroids-atom15" order="2"/> <bond id="3-Oxo-Delta-4-Steroids-bond20" atomRefs="3-Oxo-Delta-4-Steroids-atom5 3-Oxo-Delta-4-Steroids-atom14" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond21" atomRefs="3-Oxo-Delta-4-Steroids-atom4 3-Oxo-Delta-4-Steroids-atom16" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond22" atomRefs="3-Oxo-Delta-4-Steroids-atom3 3-Oxo-Delta-4-Steroids-atom14" order="2"/> <bond id="3-Oxo-Delta-4-Steroids-bond23" atomRefs="3-Oxo-Delta-4-Steroids-atom2 3-Oxo-Delta-4-Steroids-atom21" order="1"/> <bond id="3-Oxo-Delta-4-Steroids-bond24" atomRefs="3-Oxo-Delta-4-Steroids-atom1 3-Oxo-Delta-4-Steroids-atom20" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC34(CCC(=O)C=C(CCC1(C(CCC2(C)(C([R])CCC12))3))4)</string> </molecule> </cml>
<cml> <molecule id="GLYCOSYL-N-ACYLSPHINGOSINE" title="glycosyl-N-acylsphingosine" formalCharge="0" dictRef="dictGLYCOSYL-N-ACYLSPHINGOSINE"> <atomArray> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom1" elementType="C" x2="32711.0" y2="-5353.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom2" elementType="O" x2="7372.0" y2="-772.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom3" elementType="O" x2="0.0" y2="-3500.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom4" elementType="O" x2="9712.0" y2="-6456.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom5" elementType="O" x2="3637.0" y2="0.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom6" elementType="O" x2="1212.0" y2="-1400.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom7" elementType="O" x2="6062.0" y2="-1400.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom8" elementType="R" x2="6100.0" y2="-2837.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom9" elementType="C" x2="12088.0" y2="-5161.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom10" elementType="C" x2="10907.0" y2="-4410.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom11" elementType="C" x2="31469.0" y2="-6000.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom12" elementType="C" x2="13330.0" y2="-4514.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom13" elementType="C" x2="1212.0" y2="-4200.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom14" elementType="C" x2="30288.0" y2="-5248.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom15" elementType="C" x2="14511.0" y2="-5266.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom16" elementType="C" x2="29047.0" y2="-5895.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom17" elementType="C" x2="15753.0" y2="-4619.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom18" elementType="C" x2="27866.0" y2="-5144.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom19" elementType="C" x2="16934.0" y2="-5371.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom20" elementType="C" x2="26624.0" y2="-5790.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom21" elementType="C" x2="18175.0" y2="-4724.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom22" elementType="C" x2="25443.0" y2="-5039.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom23" elementType="C" x2="19356.0" y2="-5476.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom24" elementType="C" x2="24201.0" y2="-5686.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom25" elementType="C" x2="20598.0" y2="-4829.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom26" elementType="C" x2="23020.0" y2="-4934.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom27" elementType="C" x2="21779.0" y2="-5581.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom28" elementType="C" x2="7243.0" y2="-4952.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom29" elementType="N" x2="8524.0" y2="-2905.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom30" elementType="O" x2="6062.0" y2="-4200.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom31" elementType="O" x2="3637.0" y2="-4200.0"/> <atom id="GLYCOSYL-N-ACYLSPHINGOSINE-atom32" elementType="C" x2="7332.0" y2="-2171.0"/> <atom 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GLYCOSYL-N-ACYLSPHINGOSINE-atom36" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond4" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom34 GLYCOSYL-N-ACYLSPHINGOSINE-atom35" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond5" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom33 GLYCOSYL-N-ACYLSPHINGOSINE-atom37" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond6" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom31 GLYCOSYL-N-ACYLSPHINGOSINE-atom39" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond7" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom31 GLYCOSYL-N-ACYLSPHINGOSINE-atom38" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond8" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom39 GLYCOSYL-N-ACYLSPHINGOSINE-atom30" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond9" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom29 GLYCOSYL-N-ACYLSPHINGOSINE-atom37" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond10" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom29 GLYCOSYL-N-ACYLSPHINGOSINE-atom32" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond11" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom28 GLYCOSYL-N-ACYLSPHINGOSINE-atom37" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond12" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom28 GLYCOSYL-N-ACYLSPHINGOSINE-atom30" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond13" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom26 GLYCOSYL-N-ACYLSPHINGOSINE-atom27" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond14" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom25 GLYCOSYL-N-ACYLSPHINGOSINE-atom27" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond15" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom24 GLYCOSYL-N-ACYLSPHINGOSINE-atom26" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond16" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom23 GLYCOSYL-N-ACYLSPHINGOSINE-atom25" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond17" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom22 GLYCOSYL-N-ACYLSPHINGOSINE-atom24" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond18" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom21 GLYCOSYL-N-ACYLSPHINGOSINE-atom23" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond19" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom20 GLYCOSYL-N-ACYLSPHINGOSINE-atom22" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond20" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom19 GLYCOSYL-N-ACYLSPHINGOSINE-atom21" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond21" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom18 GLYCOSYL-N-ACYLSPHINGOSINE-atom20" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond22" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom17 GLYCOSYL-N-ACYLSPHINGOSINE-atom19" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond23" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom16 GLYCOSYL-N-ACYLSPHINGOSINE-atom18" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond24" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom15 GLYCOSYL-N-ACYLSPHINGOSINE-atom17" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond25" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom14 GLYCOSYL-N-ACYLSPHINGOSINE-atom16" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond26" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom38 GLYCOSYL-N-ACYLSPHINGOSINE-atom13" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond27" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom12 GLYCOSYL-N-ACYLSPHINGOSINE-atom15" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond28" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom11 GLYCOSYL-N-ACYLSPHINGOSINE-atom14" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond29" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom10 GLYCOSYL-N-ACYLSPHINGOSINE-atom33" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond30" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom9 GLYCOSYL-N-ACYLSPHINGOSINE-atom12" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond31" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom9 GLYCOSYL-N-ACYLSPHINGOSINE-atom10" order="2"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond32" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom8 GLYCOSYL-N-ACYLSPHINGOSINE-atom32" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond33" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom36 GLYCOSYL-N-ACYLSPHINGOSINE-atom7" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond34" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom35 GLYCOSYL-N-ACYLSPHINGOSINE-atom6" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond35" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom34 GLYCOSYL-N-ACYLSPHINGOSINE-atom5" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond36" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom4 GLYCOSYL-N-ACYLSPHINGOSINE-atom33" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond37" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom3 GLYCOSYL-N-ACYLSPHINGOSINE-atom13" order="1"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond38" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom2 GLYCOSYL-N-ACYLSPHINGOSINE-atom32" order="2"/> <bond id="GLYCOSYL-N-ACYLSPHINGOSINE-bond39" atomRefs="GLYCOSYL-N-ACYLSPHINGOSINE-atom1 GLYCOSYL-N-ACYLSPHINGOSINE-atom11" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCCCCCC=CC(O)C(COC1(OC(CO)C(O)C(O)C(O)1))NC(=O)[R]</string> </molecule> </cml>
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id="Cis-Prenyl-tRNAs-atom26" elementType="N" x2="1635.0" y2="1022.0"/> <atom id="Cis-Prenyl-tRNAs-atom27" elementType="N" x2="1635.0" y2="1154.0"/> <atom id="Cis-Prenyl-tRNAs-atom28" elementType="C" x2="1683.0" y2="1087.0"/> <atom id="Cis-Prenyl-tRNAs-atom29" elementType="N" x2="1485.0" y2="923.0"/> <atom id="Cis-Prenyl-tRNAs-atom30" elementType="C" x2="1543.0" y2="865.0"/> <atom id="Cis-Prenyl-tRNAs-atom31" elementType="C" x2="1543.0" y2="784.0"/> <atom id="Cis-Prenyl-tRNAs-atom32" elementType="C" x2="1601.0" y2="725.0"/> <atom id="Cis-Prenyl-tRNAs-atom33" elementType="C" x2="1601.0" y2="643.0"/> <atom id="Cis-Prenyl-tRNAs-atom34" elementType="C" x2="1660.0" y2="784.0"/> <atom id="Cis-Prenyl-tRNAs-atom35" elementType="O" x2="1731.0" y2="742.0"/> <bond id="Cis-Prenyl-tRNAs-bond1" atomRefs="Cis-Prenyl-tRNAs-atom1 Cis-Prenyl-tRNAs-atom2" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond2" atomRefs="Cis-Prenyl-tRNAs-atom2 Cis-Prenyl-tRNAs-atom3" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond3" atomRefs="Cis-Prenyl-tRNAs-atom3 Cis-Prenyl-tRNAs-atom4" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond4" atomRefs="Cis-Prenyl-tRNAs-atom4 Cis-Prenyl-tRNAs-atom5" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond5" atomRefs="Cis-Prenyl-tRNAs-atom1 Cis-Prenyl-tRNAs-atom5" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond6" atomRefs="Cis-Prenyl-tRNAs-atom2 Cis-Prenyl-tRNAs-atom6" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond7" atomRefs="Cis-Prenyl-tRNAs-atom1 Cis-Prenyl-tRNAs-atom7" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond8" atomRefs="Cis-Prenyl-tRNAs-atom7 Cis-Prenyl-tRNAs-atom8" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond9" atomRefs="Cis-Prenyl-tRNAs-atom8 Cis-Prenyl-tRNAs-atom9" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond10" atomRefs="Cis-Prenyl-tRNAs-atom9 Cis-Prenyl-tRNAs-atom10" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond11" atomRefs="Cis-Prenyl-tRNAs-atom9 Cis-Prenyl-tRNAs-atom11" order="2"/> <bond id="Cis-Prenyl-tRNAs-bond12" atomRefs="Cis-Prenyl-tRNAs-atom3 Cis-Prenyl-tRNAs-atom12" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond13" atomRefs="Cis-Prenyl-tRNAs-atom4 Cis-Prenyl-tRNAs-atom27" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond14" atomRefs="Cis-Prenyl-tRNAs-atom6 Cis-Prenyl-tRNAs-atom13" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond15" atomRefs="Cis-Prenyl-tRNAs-atom13 Cis-Prenyl-tRNAs-atom14" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond16" atomRefs="Cis-Prenyl-tRNAs-atom13 Cis-Prenyl-tRNAs-atom15" order="2"/> <bond id="Cis-Prenyl-tRNAs-bond17" atomRefs="Cis-Prenyl-tRNAs-atom13 Cis-Prenyl-tRNAs-atom16" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond18" atomRefs="Cis-Prenyl-tRNAs-atom9 Cis-Prenyl-tRNAs-atom17" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond19" atomRefs="Cis-Prenyl-tRNAs-atom17 Cis-Prenyl-tRNAs-atom18" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond20" atomRefs="Cis-Prenyl-tRNAs-atom14 Cis-Prenyl-tRNAs-atom19" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond21" atomRefs="Cis-Prenyl-tRNAs-atom20 Cis-Prenyl-tRNAs-atom21" order="2"/> <bond id="Cis-Prenyl-tRNAs-bond22" atomRefs="Cis-Prenyl-tRNAs-atom21 Cis-Prenyl-tRNAs-atom22" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond23" atomRefs="Cis-Prenyl-tRNAs-atom22 Cis-Prenyl-tRNAs-atom23" order="2"/> <bond id="Cis-Prenyl-tRNAs-bond24" atomRefs="Cis-Prenyl-tRNAs-atom23 Cis-Prenyl-tRNAs-atom24" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond25" atomRefs="Cis-Prenyl-tRNAs-atom20 Cis-Prenyl-tRNAs-atom25" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond26" atomRefs="Cis-Prenyl-tRNAs-atom24 Cis-Prenyl-tRNAs-atom27" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond27" atomRefs="Cis-Prenyl-tRNAs-atom25 Cis-Prenyl-tRNAs-atom24" order="2"/> <bond id="Cis-Prenyl-tRNAs-bond28" atomRefs="Cis-Prenyl-tRNAs-atom26 Cis-Prenyl-tRNAs-atom25" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond29" atomRefs="Cis-Prenyl-tRNAs-atom27 Cis-Prenyl-tRNAs-atom28" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond30" atomRefs="Cis-Prenyl-tRNAs-atom26 Cis-Prenyl-tRNAs-atom28" order="2"/> <bond id="Cis-Prenyl-tRNAs-bond31" atomRefs="Cis-Prenyl-tRNAs-atom20 Cis-Prenyl-tRNAs-atom29" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond32" atomRefs="Cis-Prenyl-tRNAs-atom29 Cis-Prenyl-tRNAs-atom30" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond33" atomRefs="Cis-Prenyl-tRNAs-atom30 Cis-Prenyl-tRNAs-atom31" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond34" atomRefs="Cis-Prenyl-tRNAs-atom31 Cis-Prenyl-tRNAs-atom32" order="2"/> <bond id="Cis-Prenyl-tRNAs-bond35" atomRefs="Cis-Prenyl-tRNAs-atom32 Cis-Prenyl-tRNAs-atom33" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond36" atomRefs="Cis-Prenyl-tRNAs-atom32 Cis-Prenyl-tRNAs-atom34" order="1"/> <bond id="Cis-Prenyl-tRNAs-bond37" atomRefs="Cis-Prenyl-tRNAs-atom34 Cis-Prenyl-tRNAs-atom35" order="1"/> <formula concise=""/> C3(N1(C=NC2(=C1N=CN=C(NCC=C(CO)C)2)))(OC(COP(O[a tRNA])(=O)[O-])C(OP([O-])(=O)O[a tRNA])C(O)3)
<cml> <molecule id="PEPTIDAMIDE-CPD" title="peptidyl amide" formalCharge="0" dictRef="dictPEPTIDAMIDE-CPD"> <atomArray> <atom id="PEPTIDAMIDE-CPD-atom1" elementType="N" x2="-772.0" y2="6576.0"/> <atom id="PEPTIDAMIDE-CPD-atom2" elementType="C" x2="-2902.0" y2="7495.0"/> <atom id="PEPTIDAMIDE-CPD-atom3" elementType="N" x2="5866.0" y2="7495.0"/> <atom id="PEPTIDAMIDE-CPD-atom4" elementType="C" x2="8372.0" y2="6576.0"/> <atom id="PEPTIDAMIDE-CPD-atom5" elementType="R" x2="8372.0" y2="4530.0"/> <atom id="PEPTIDAMIDE-CPD-atom6" elementType="H" x2="-772.0" y2="3820.0"/> <atom id="PEPTIDAMIDE-CPD-atom7" elementType="N" x2="-7996.0" y2="7620.0"/> <atom id="PEPTIDAMIDE-CPD-atom8" elementType="H" x2="-7996.0" y2="10000.0"/> <atom id="PEPTIDAMIDE-CPD-atom9" elementType="R" x2="1357.0" y2="9916.0"/> <atom id="PEPTIDAMIDE-CPD-atom10" elementType="O" x2="3486.0" y2="3820.0"/> <atom id="PEPTIDAMIDE-CPD-atom11" elementType="C" x2="-4948.0" y2="6576.0"/> <atom id="PEPTIDAMIDE-CPD-atom12" elementType="R" x2="-4948.0" y2="4322.0"/> <atom id="PEPTIDAMIDE-CPD-atom13" elementType="C" x2="1357.0" y2="7495.0"/> <atom id="PEPTIDAMIDE-CPD-atom14" elementType="H" x2="-10000.0" y2="6576.0"/> <atom id="PEPTIDAMIDE-CPD-atom15" elementType="O" x2="-2902.0" y2="9916.0"/> <atom id="PEPTIDAMIDE-CPD-atom16" elementType="C" x2="3486.0" y2="6576.0"/> <atom id="PEPTIDAMIDE-CPD-atom17" elementType="C" x2="9958.0" y2="7495.0"/> <atom id="PEPTIDAMIDE-CPD-atom18" elementType="O" x2="9958.0" y2="9582.0"/> <atom id="PEPTIDAMIDE-CPD-atom19" elementType="H" x2="5866.0" y2="9958.0"/> </atomArray> <bondArray> <bond id="PEPTIDAMIDE-CPD-bond1" atomRefs="PEPTIDAMIDE-CPD-atom17 PEPTIDAMIDE-CPD-atom18" order="2"/> <bond id="PEPTIDAMIDE-CPD-bond2" atomRefs="PEPTIDAMIDE-CPD-atom16 PEPTIDAMIDE-CPD-atom10" order="2"/> <bond id="PEPTIDAMIDE-CPD-bond3" atomRefs="PEPTIDAMIDE-CPD-atom16 PEPTIDAMIDE-CPD-atom3" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond4" atomRefs="PEPTIDAMIDE-CPD-atom13 PEPTIDAMIDE-CPD-atom16" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond5" atomRefs="PEPTIDAMIDE-CPD-atom13 PEPTIDAMIDE-CPD-atom9" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond6" atomRefs="PEPTIDAMIDE-CPD-atom11 PEPTIDAMIDE-CPD-atom12" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond7" atomRefs="PEPTIDAMIDE-CPD-atom11 PEPTIDAMIDE-CPD-atom2" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond8" atomRefs="PEPTIDAMIDE-CPD-atom7 PEPTIDAMIDE-CPD-atom14" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond9" atomRefs="PEPTIDAMIDE-CPD-atom7 PEPTIDAMIDE-CPD-atom8" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond10" atomRefs="PEPTIDAMIDE-CPD-atom7 PEPTIDAMIDE-CPD-atom11" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond11" atomRefs="PEPTIDAMIDE-CPD-atom4 PEPTIDAMIDE-CPD-atom17" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond12" atomRefs="PEPTIDAMIDE-CPD-atom4 PEPTIDAMIDE-CPD-atom5" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond13" atomRefs="PEPTIDAMIDE-CPD-atom3 PEPTIDAMIDE-CPD-atom4" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond14" atomRefs="PEPTIDAMIDE-CPD-atom3 PEPTIDAMIDE-CPD-atom19" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond15" atomRefs="PEPTIDAMIDE-CPD-atom2 PEPTIDAMIDE-CPD-atom1" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond16" atomRefs="PEPTIDAMIDE-CPD-atom2 PEPTIDAMIDE-CPD-atom15" order="2"/> <bond id="PEPTIDAMIDE-CPD-bond17" atomRefs="PEPTIDAMIDE-CPD-atom1 PEPTIDAMIDE-CPD-atom6" order="1"/> <bond id="PEPTIDAMIDE-CPD-bond18" atomRefs="PEPTIDAMIDE-CPD-atom1 PEPTIDAMIDE-CPD-atom13" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([NH]C([R])C([NH]C([R])C=O)=O)C([NH2])[R]</string> </molecule> </cml>
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id="T2-C4-DECADIENYL-COA-atom48" elementType="C" x2="9175.0" y2="-1215.0"/> <atom id="T2-C4-DECADIENYL-COA-atom49" elementType="C" x2="9175.0" y2="-1971.0"/> <atom id="T2-C4-DECADIENYL-COA-atom50" elementType="C" x2="2234.0" y2="-3322.0"/> <atom id="T2-C4-DECADIENYL-COA-atom51" elementType="N" x2="9891.0" y2="-2363.0"/> <atom id="T2-C4-DECADIENYL-COA-atom52" elementType="C" x2="2841.0" y2="-2944.0"/> <atom id="T2-C4-DECADIENYL-COA-atom53" elementType="C" x2="8324.0" y2="-3727.0"/> <atom id="T2-C4-DECADIENYL-COA-atom54" elementType="C" x2="9580.0" y2="-4322.0"/> <atom id="T2-C4-DECADIENYL-COA-atom55" elementType="C" x2="9891.0" y2="-3727.0"/> <atom id="T2-C4-DECADIENYL-COA-atom56" elementType="C" x2="8635.0" y2="-4322.0"/> <atom id="T2-C4-DECADIENYL-COA-atom57" elementType="P" x2="8635.0" y2="-5821.0"/> <atom id="T2-C4-DECADIENYL-COA-atom58" elementType="P" x2="5164.0" y2="-2822.0"/> <atom id="T2-C4-DECADIENYL-COA-atom59" elementType="P" x2="6717.0" y2="-2822.0"/> <bond 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atomRefs="T2-C4-DECADIENYL-COA-atom46 T2-C4-DECADIENYL-COA-atom50" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond10" atomRefs="T2-C4-DECADIENYL-COA-atom43 T2-C4-DECADIENYL-COA-atom44" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond11" atomRefs="T2-C4-DECADIENYL-COA-atom42 T2-C4-DECADIENYL-COA-atom59" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond12" atomRefs="T2-C4-DECADIENYL-COA-atom42 T2-C4-DECADIENYL-COA-atom58" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond13" atomRefs="T2-C4-DECADIENYL-COA-atom41 T2-C4-DECADIENYL-COA-atom57" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond14" atomRefs="T2-C4-DECADIENYL-COA-atom56 T2-C4-DECADIENYL-COA-atom41" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond15" atomRefs="T2-C4-DECADIENYL-COA-atom40 T2-C4-DECADIENYL-COA-atom55" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond16" atomRefs="T2-C4-DECADIENYL-COA-atom40 T2-C4-DECADIENYL-COA-atom53" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond17" atomRefs="T2-C4-DECADIENYL-COA-atom39 T2-C4-DECADIENYL-COA-atom59" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond18" atomRefs="T2-C4-DECADIENYL-COA-atom38 T2-C4-DECADIENYL-COA-atom58" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond19" atomRefs="T2-C4-DECADIENYL-COA-atom37 T2-C4-DECADIENYL-COA-atom46" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond20" atomRefs="T2-C4-DECADIENYL-COA-atom36 T2-C4-DECADIENYL-COA-atom45" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond21" atomRefs="T2-C4-DECADIENYL-COA-atom35 T2-C4-DECADIENYL-COA-atom49" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond22" atomRefs="T2-C4-DECADIENYL-COA-atom48 T2-C4-DECADIENYL-COA-atom34" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond23" atomRefs="T2-C4-DECADIENYL-COA-atom47 T2-C4-DECADIENYL-COA-atom33" order="2"/> <bond id="T2-C4-DECADIENYL-COA-bond24" atomRefs="T2-C4-DECADIENYL-COA-atom53 T2-C4-DECADIENYL-COA-atom32" order="1"/> <bond id="T2-C4-DECADIENYL-COA-bond25" atomRefs="T2-C4-DECADIENYL-COA-atom32 T2-C4-DECADIENYL-COA-atom39" order="1"/> <bond 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id="5-METHYL-THF-bond27" atomRefs="5-METHYL-THF-atom20 5-METHYL-THF-atom30" order="1"/> <bond id="5-METHYL-THF-bond28" atomRefs="5-METHYL-THF-atom22 5-METHYL-THF-atom30" order="1"/> <bond id="5-METHYL-THF-bond29" atomRefs="5-METHYL-THF-atom23 5-METHYL-THF-atom26" order="1"/> <bond id="5-METHYL-THF-bond30" atomRefs="5-METHYL-THF-atom25 5-METHYL-THF-atom33" order="2"/> <bond id="5-METHYL-THF-bond31" atomRefs="5-METHYL-THF-atom28 5-METHYL-THF-atom27" order="2"/> <bond id="5-METHYL-THF-bond32" atomRefs="5-METHYL-THF-atom29 5-METHYL-THF-atom28" order="1"/> <bond id="5-METHYL-THF-bond33" atomRefs="5-METHYL-THF-atom28 5-METHYL-THF-atom32" order="1"/> <bond id="5-METHYL-THF-bond34" atomRefs="5-METHYL-THF-atom33 5-METHYL-THF-atom29" order="1"/> <bond id="5-METHYL-THF-bond35" atomRefs="5-METHYL-THF-atom31 5-METHYL-THF-atom32" order="1"/> <formula concise="H 23 O 6 N 7 C 20"/> 457.445 C(C2(N(C1(C(N=C(NC=1NC2)N)=O))C))NC3(=CC=C(C(NC(C([O-])=O)CCC([O-])=O)=O)C=C3)
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<cml> <molecule id="L-1-PHOSPHATIDYL-GLYCEROL" title="an L-1-phosphatidyl-glycerol" formalCharge="-1" dictRef="dictL-1-PHOSPHATIDYL-GLYCEROL"> <atomArray> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom1" elementType="P" x2="7422.0" y2="-2929.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom2" elementType="O" x2="8247.0" y2="-2933.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom3" elementType="O" x2="7426.0" y2="-2104.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom4" elementType="C" x2="10390.0" y2="-3366.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom5" elementType="C" x2="8962.0" y2="-3346.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom6" elementType="O" x2="11111.0" y2="-2963.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom7" elementType="C" x2="9682.0" y2="-2943.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom8" elementType="O" x2="7418.0" y2="-3754.0" formalCharge="-1"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom9" elementType="O" x2="9693.0" y2="-2118.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom10" elementType="O" x2="6597.0" y2="-2925.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom11" elementType="R1" x2="2311.0" y2="-2925.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom12" elementType="C" x2="3025.0" y2="-3338.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom13" elementType="O" x2="3739.0" y2="-2925.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom14" elementType="C" x2="4454.0" y2="-3338.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom15" elementType="C" x2="5168.0" y2="-2925.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom16" elementType="C" x2="5883.0" y2="-3338.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom17" elementType="O" x2="3025.0" y2="-4162.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom18" elementType="O" x2="5168.0" y2="-2100.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom19" elementType="C" x2="4454.0" y2="-1688.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom20" elementType="R2" x2="3739.0" y2="-2100.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-atom21" elementType="O" x2="4454.0" y2="-862.0"/> </atomArray> <bondArray> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond1" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom10 L-1-PHOSPHATIDYL-GLYCEROL-atom1" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond2" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom7 L-1-PHOSPHATIDYL-GLYCEROL-atom9" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond3" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom7 L-1-PHOSPHATIDYL-GLYCEROL-atom5" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond4" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom7 L-1-PHOSPHATIDYL-GLYCEROL-atom4" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond5" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom4 L-1-PHOSPHATIDYL-GLYCEROL-atom6" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond6" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom1 L-1-PHOSPHATIDYL-GLYCEROL-atom3" order="2"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond7" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom1 L-1-PHOSPHATIDYL-GLYCEROL-atom8" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond8" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom11 L-1-PHOSPHATIDYL-GLYCEROL-atom12" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond9" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom12 L-1-PHOSPHATIDYL-GLYCEROL-atom13" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond10" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom13 L-1-PHOSPHATIDYL-GLYCEROL-atom14" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond11" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom14 L-1-PHOSPHATIDYL-GLYCEROL-atom15" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond12" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom15 L-1-PHOSPHATIDYL-GLYCEROL-atom16" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond13" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom12 L-1-PHOSPHATIDYL-GLYCEROL-atom17" order="2"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond14" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom16 L-1-PHOSPHATIDYL-GLYCEROL-atom10" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond15" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom15 L-1-PHOSPHATIDYL-GLYCEROL-atom18" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond16" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom1 L-1-PHOSPHATIDYL-GLYCEROL-atom2" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond17" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom2 L-1-PHOSPHATIDYL-GLYCEROL-atom5" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond18" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom18 L-1-PHOSPHATIDYL-GLYCEROL-atom19" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond19" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom19 L-1-PHOSPHATIDYL-GLYCEROL-atom20" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-bond20" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-atom19 L-1-PHOSPHATIDYL-GLYCEROL-atom21" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C(COP([O-])(=O)OCC(OC(=O)[R2])COC(=O)[R1])O</string> </molecule> </cml>
<atom id="CYTIDINE-atom1" elementType="N" x2="0.0" y2="825.0"/> <atom id="CYTIDINE-atom2" elementType="C" x2="714.0" y2="412.0"/> <atom id="CYTIDINE-atom3" elementType="C" x2="-714.0" y2="412.0"/> <atom id="CYTIDINE-atom4" elementType="N" x2="714.0" y2="-412.0"/> <atom id="CYTIDINE-atom5" elementType="C" x2="0.0" y2="-825.0"/> <atom id="CYTIDINE-atom6" elementType="C" x2="-714.0" y2="-412.0"/> <atom id="CYTIDINE-atom7" elementType="C" x2="0.0" y2="1650.0"/> <atom id="CYTIDINE-atom8" elementType="O" x2="-667.0" y2="2135.0"/> <atom id="CYTIDINE-atom9" elementType="C" x2="667.0" y2="2135.0"/> <atom id="CYTIDINE-atom10" elementType="C" x2="-412.0" y2="2920.0"/> <atom id="CYTIDINE-atom11" elementType="C" x2="412.0" y2="2920.0"/> <atom id="CYTIDINE-atom12" elementType="O" x2="1452.0" y2="1880.0"/> <atom id="CYTIDINE-atom13" elementType="O" x2="1429.0" y2="825.0"/> <atom id="CYTIDINE-atom14" elementType="O" x2="897.0" y2="3587.0"/> <atom id="CYTIDINE-atom15" elementType="N" x2="0.0" y2="-1650.0"/> <atom id="CYTIDINE-atom16" elementType="C" x2="-897.0" y2="3587.0"/> <atom id="CYTIDINE-atom17" elementType="O" x2="-562.0" y2="4341.0"/> <bond id="CYTIDINE-bond1" atomRefs="CYTIDINE-atom7 CYTIDINE-atom1" order="1"/> <bond id="CYTIDINE-bond2" atomRefs="CYTIDINE-atom1 CYTIDINE-atom2" order="1"/> <bond id="CYTIDINE-bond3" atomRefs="CYTIDINE-atom2 CYTIDINE-atom13" order="2"/> <bond id="CYTIDINE-bond4" atomRefs="CYTIDINE-atom1 CYTIDINE-atom3" order="1"/> <bond id="CYTIDINE-bond5" atomRefs="CYTIDINE-atom2 CYTIDINE-atom4" order="1"/> <bond id="CYTIDINE-bond6" atomRefs="CYTIDINE-atom4 CYTIDINE-atom5" order="2"/> <bond id="CYTIDINE-bond7" atomRefs="CYTIDINE-atom5 CYTIDINE-atom15" order="1"/> <bond id="CYTIDINE-bond8" atomRefs="CYTIDINE-atom3 CYTIDINE-atom6" order="2"/> <bond id="CYTIDINE-bond9" atomRefs="CYTIDINE-atom6 CYTIDINE-atom5" order="1"/> <bond id="CYTIDINE-bond10" atomRefs="CYTIDINE-atom7 CYTIDINE-atom8" order="1"/> <bond id="CYTIDINE-bond11" atomRefs="CYTIDINE-atom7 CYTIDINE-atom9" order="1"/> <bond id="CYTIDINE-bond12" atomRefs="CYTIDINE-atom8 CYTIDINE-atom10" order="1"/> <bond id="CYTIDINE-bond13" atomRefs="CYTIDINE-atom9 CYTIDINE-atom11" order="1"/> <bond id="CYTIDINE-bond14" atomRefs="CYTIDINE-atom9 CYTIDINE-atom12" order="1"/> <bond id="CYTIDINE-bond15" atomRefs="CYTIDINE-atom10 CYTIDINE-atom16" order="1"/> <bond id="CYTIDINE-bond16" atomRefs="CYTIDINE-atom10 CYTIDINE-atom11" order="1"/> <bond id="CYTIDINE-bond17" atomRefs="CYTIDINE-atom11 CYTIDINE-atom14" order="1"/> <bond id="CYTIDINE-bond18" atomRefs="CYTIDINE-atom16 CYTIDINE-atom17" order="1"/> <formula concise="H 13 O 5 C 9 N 3"/> 243.219 C1(N=C(C=CN1C2(C(O)C(O)C(CO)O2))N)(=O)
<atom id="L-OCTANOYLCARNITINE-atom1" elementType="C" x2="1556.0" y2="958.0"/> <atom id="L-OCTANOYLCARNITINE-atom2" elementType="O" x2="1484.0" y2="1000.0"/> <atom id="L-OCTANOYLCARNITINE-atom3" elementType="C" x2="1628.0" y2="999.0"/> <atom id="L-OCTANOYLCARNITINE-atom4" elementType="C" x2="1556.0" y2="876.0"/> <atom id="L-OCTANOYLCARNITINE-atom5" elementType="C" x2="1412.0" y2="958.0"/> <atom id="L-OCTANOYLCARNITINE-atom6" elementType="N" x2="1628.0" y2="1082.0" formalCharge="1"/> <atom id="L-OCTANOYLCARNITINE-atom7" elementType="C" x2="1628.0" y2="834.0"/> <atom id="L-OCTANOYLCARNITINE-atom8" elementType="C" x2="1341.0" y2="1000.0"/> <atom id="L-OCTANOYLCARNITINE-atom9" elementType="O" x2="1412.0" y2="876.0"/> <atom id="L-OCTANOYLCARNITINE-atom10" elementType="C" x2="1704.0" y2="1120.0"/> <atom id="L-OCTANOYLCARNITINE-atom11" elementType="C" x2="1556.0" y2="1124.0"/> <atom id="L-OCTANOYLCARNITINE-atom12" elementType="C" x2="1649.0" y2="1170.0"/> <atom id="L-OCTANOYLCARNITINE-atom13" elementType="O" x2="1627.0" y2="751.0"/> <atom id="L-OCTANOYLCARNITINE-atom14" elementType="O" x2="1699.0" y2="876.0" formalCharge="-1"/> <atom id="L-OCTANOYLCARNITINE-atom15" elementType="C" x2="1270.0" y2="959.0"/> <atom id="L-OCTANOYLCARNITINE-atom16" elementType="C" x2="1199.0" y2="1000.0"/> <atom id="L-OCTANOYLCARNITINE-atom17" elementType="C" x2="1127.0" y2="960.0"/> <atom id="L-OCTANOYLCARNITINE-atom18" elementType="C" x2="1055.0" y2="1000.0"/> <atom id="L-OCTANOYLCARNITINE-atom19" elementType="C" x2="984.0" y2="960.0"/> <atom id="L-OCTANOYLCARNITINE-atom20" elementType="C" x2="912.0" y2="1001.0"/> <bond id="L-OCTANOYLCARNITINE-bond1" atomRefs="L-OCTANOYLCARNITINE-atom19 L-OCTANOYLCARNITINE-atom20" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond2" atomRefs="L-OCTANOYLCARNITINE-atom18 L-OCTANOYLCARNITINE-atom19" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond3" atomRefs="L-OCTANOYLCARNITINE-atom17 L-OCTANOYLCARNITINE-atom18" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond4" atomRefs="L-OCTANOYLCARNITINE-atom16 L-OCTANOYLCARNITINE-atom17" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond5" atomRefs="L-OCTANOYLCARNITINE-atom15 L-OCTANOYLCARNITINE-atom16" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond6" atomRefs="L-OCTANOYLCARNITINE-atom8 L-OCTANOYLCARNITINE-atom15" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond7" atomRefs="L-OCTANOYLCARNITINE-atom7 L-OCTANOYLCARNITINE-atom14" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond8" atomRefs="L-OCTANOYLCARNITINE-atom7 L-OCTANOYLCARNITINE-atom13" order="2"/> <bond id="L-OCTANOYLCARNITINE-bond9" atomRefs="L-OCTANOYLCARNITINE-atom6 L-OCTANOYLCARNITINE-atom12" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond10" atomRefs="L-OCTANOYLCARNITINE-atom6 L-OCTANOYLCARNITINE-atom11" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond11" atomRefs="L-OCTANOYLCARNITINE-atom6 L-OCTANOYLCARNITINE-atom10" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond12" atomRefs="L-OCTANOYLCARNITINE-atom5 L-OCTANOYLCARNITINE-atom9" order="2"/> <bond id="L-OCTANOYLCARNITINE-bond13" atomRefs="L-OCTANOYLCARNITINE-atom5 L-OCTANOYLCARNITINE-atom8" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond14" atomRefs="L-OCTANOYLCARNITINE-atom4 L-OCTANOYLCARNITINE-atom7" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond15" atomRefs="L-OCTANOYLCARNITINE-atom3 L-OCTANOYLCARNITINE-atom6" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond16" atomRefs="L-OCTANOYLCARNITINE-atom2 L-OCTANOYLCARNITINE-atom5" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond17" atomRefs="L-OCTANOYLCARNITINE-atom1 L-OCTANOYLCARNITINE-atom4" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond18" atomRefs="L-OCTANOYLCARNITINE-atom1 L-OCTANOYLCARNITINE-atom3" order="1"/> <bond id="L-OCTANOYLCARNITINE-bond19" atomRefs="L-OCTANOYLCARNITINE-atom1 L-OCTANOYLCARNITINE-atom2" order="1"/> <formula concise="H 29 N 1 O 4 C 15"/> 287.398 C(C(OC(CCCCCCC)=O)CC(=O)[O-])[N+](C)(C)C
<atom id="RIBOSE-5P-atom1" elementType="O" x2="20058.0" y2="6299.0"/> <atom id="RIBOSE-5P-atom2" elementType="C" x2="13384.0" y2="11149.0"/> <atom id="RIBOSE-5P-atom3" elementType="C" x2="15933.0" y2="18995.0"/> <atom id="RIBOSE-5P-atom4" elementType="C" x2="24183.0" y2="18995.0"/> <atom id="RIBOSE-5P-atom5" elementType="C" x2="26732.0" y2="11149.0"/> <atom id="RIBOSE-5P-atom6" elementType="O" x2="34701.0" y2="9014.0"/> <atom id="RIBOSE-5P-atom7" elementType="O" x2="28308.0" y2="26139.0"/> <atom id="RIBOSE-5P-atom8" elementType="O" x2="11808.0" y2="26139.0"/> <atom id="RIBOSE-5P-atom9" elementType="C" x2="6239.0" y2="7024.0"/> <atom id="RIBOSE-5P-atom10" elementType="O" x2="4104.0" y2="-945.0"/> <atom id="RIBOSE-5P-atom11" elementType="P" x2="-3041.0" y2="-5070.0"/> <atom id="RIBOSE-5P-atom12" elementType="O" x2="-10186.0" y2="-9195.0" formalCharge="-1"/> <atom id="RIBOSE-5P-atom13" elementType="O" x2="1084.0" y2="-12215.0"/> <atom id="RIBOSE-5P-atom14" elementType="O" x2="-7166.0" y2="2075.0" formalCharge="-1"/> <bond id="RIBOSE-5P-bond1" atomRefs="RIBOSE-5P-atom1 RIBOSE-5P-atom2" order="1"/> <bond id="RIBOSE-5P-bond2" atomRefs="RIBOSE-5P-atom2 RIBOSE-5P-atom3" order="1"/> <bond id="RIBOSE-5P-bond3" atomRefs="RIBOSE-5P-atom3 RIBOSE-5P-atom4" order="1"/> <bond id="RIBOSE-5P-bond4" atomRefs="RIBOSE-5P-atom4 RIBOSE-5P-atom5" order="1"/> <bond id="RIBOSE-5P-bond5" atomRefs="RIBOSE-5P-atom1 RIBOSE-5P-atom5" order="1"/> <bond id="RIBOSE-5P-bond6" atomRefs="RIBOSE-5P-atom5 RIBOSE-5P-atom6" order="1"/> <bond id="RIBOSE-5P-bond7" atomRefs="RIBOSE-5P-atom4 RIBOSE-5P-atom7" order="1"/> <bond id="RIBOSE-5P-bond8" atomRefs="RIBOSE-5P-atom3 RIBOSE-5P-atom8" order="1"/> <bond id="RIBOSE-5P-bond9" atomRefs="RIBOSE-5P-atom2 RIBOSE-5P-atom9" order="1"/> <bond id="RIBOSE-5P-bond10" atomRefs="RIBOSE-5P-atom9 RIBOSE-5P-atom10" order="1"/> <bond id="RIBOSE-5P-bond11" atomRefs="RIBOSE-5P-atom10 RIBOSE-5P-atom11" order="1"/> <bond id="RIBOSE-5P-bond12" atomRefs="RIBOSE-5P-atom11 RIBOSE-5P-atom12" order="1"/> <bond id="RIBOSE-5P-bond13" atomRefs="RIBOSE-5P-atom11 RIBOSE-5P-atom13" order="2"/> <bond id="RIBOSE-5P-bond14" atomRefs="RIBOSE-5P-atom11 RIBOSE-5P-atom14" order="1"/> <formula concise="H 9 P 1 C 5 O 8"/> 228.095 C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O)O1)
<atom id="LEU-atom1" elementType="C" x2="1571.0" y2="1165.0"/> <atom id="LEU-atom2" elementType="C" x2="1499.0" y2="1124.0"/> <atom id="LEU-atom3" elementType="C" x2="1642.0" y2="1124.0"/> <atom id="LEU-atom4" elementType="N" x2="1571.0" y2="1248.0" formalCharge="1"/> <atom id="LEU-atom5" elementType="C" x2="1428.0" y2="1165.0"/> <atom id="LEU-atom6" elementType="O" x2="1714.0" y2="1165.0" formalCharge="-1"/> <atom id="LEU-atom7" elementType="O" x2="1642.0" y2="1042.0"/> <atom id="LEU-atom8" elementType="C" x2="1356.0" y2="1124.0"/> <atom id="LEU-atom9" elementType="C" x2="1428.0" y2="1248.0"/> <bond id="LEU-bond1" atomRefs="LEU-atom1 LEU-atom2" order="1"/> <bond id="LEU-bond2" atomRefs="LEU-atom1 LEU-atom3" order="1"/> <bond id="LEU-bond3" atomRefs="LEU-atom1 LEU-atom4" order="1"/> <bond id="LEU-bond4" atomRefs="LEU-atom2 LEU-atom5" order="1"/> <bond id="LEU-bond5" atomRefs="LEU-atom3 LEU-atom6" order="1"/> <bond id="LEU-bond6" atomRefs="LEU-atom3 LEU-atom7" order="2"/> <bond id="LEU-bond7" atomRefs="LEU-atom5 LEU-atom8" order="1"/> <bond id="LEU-bond8" atomRefs="LEU-atom5 LEU-atom9" order="1"/> <formula concise="H 13 O 2 N 1 C 6"/> 131.174 C(=O)([O-])C([N+])CC(C)C
<cml> <molecule id="Acyl-Phosphates" title="an acyl phosphate" formalCharge="-2" dictRef="dictAcyl-Phosphates"> <atomArray> <atom id="Acyl-Phosphates-atom1" elementType="O" x2="2364.0" y2="-2071.0"/> <atom id="Acyl-Phosphates-atom2" elementType="O" x2="817.0" y2="-1650.0"/> <atom id="Acyl-Phosphates-atom3" elementType="O" x2="0.0" y2="-819.0" formalCharge="-1"/> <atom id="Acyl-Phosphates-atom4" elementType="O" x2="816.0" y2="0.0" formalCharge="-1"/> <atom id="Acyl-Phosphates-atom5" elementType="R" x2="3079.0" y2="-833.0"/> <atom id="Acyl-Phosphates-atom6" elementType="O" x2="1650.0" y2="-833.0"/> <atom id="Acyl-Phosphates-atom7" elementType="C" x2="2364.0" y2="-1246.0"/> <atom id="Acyl-Phosphates-atom8" elementType="P" x2="825.0" y2="-825.0"/> </atomArray> <bondArray> <bond id="Acyl-Phosphates-bond1" atomRefs="Acyl-Phosphates-atom6 Acyl-Phosphates-atom8" order="1"/> <bond id="Acyl-Phosphates-bond2" atomRefs="Acyl-Phosphates-atom6 Acyl-Phosphates-atom7" order="1"/> <bond id="Acyl-Phosphates-bond3" atomRefs="Acyl-Phosphates-atom5 Acyl-Phosphates-atom7" order="1"/> <bond id="Acyl-Phosphates-bond4" atomRefs="Acyl-Phosphates-atom4 Acyl-Phosphates-atom8" order="1"/> <bond id="Acyl-Phosphates-bond5" atomRefs="Acyl-Phosphates-atom3 Acyl-Phosphates-atom8" order="1"/> <bond id="Acyl-Phosphates-bond6" atomRefs="Acyl-Phosphates-atom2 Acyl-Phosphates-atom8" order="2"/> <bond id="Acyl-Phosphates-bond7" atomRefs="Acyl-Phosphates-atom1 Acyl-Phosphates-atom7" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([R])OP(=O)([O-])[O-]</string> </molecule> </cml>
<atom id="DEHYDROSPHINGANINE-atom1" elementType="C" x2="0.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom2" elementType="N" x2="11474.0" y2="-2072.0" formalCharge="1"/> <atom id="DEHYDROSPHINGANINE-atom3" elementType="O" x2="12916.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom4" elementType="O" x2="10761.0" y2="0.0"/> <atom id="DEHYDROSPHINGANINE-atom5" elementType="C" x2="713.0" y2="-829.0"/> <atom id="DEHYDROSPHINGANINE-atom6" elementType="C" x2="1426.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom7" elementType="C" x2="2139.0" y2="-829.0"/> <atom id="DEHYDROSPHINGANINE-atom8" elementType="C" x2="2868.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom9" elementType="C" x2="3581.0" y2="-829.0"/> <atom id="DEHYDROSPHINGANINE-atom10" elementType="C" x2="4294.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom11" elementType="C" x2="5024.0" y2="-829.0"/> <atom id="DEHYDROSPHINGANINE-atom12" elementType="C" x2="5737.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom13" elementType="C" x2="6450.0" y2="-829.0"/> <atom id="DEHYDROSPHINGANINE-atom14" elementType="C" x2="7163.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom15" elementType="C" x2="7892.0" y2="-829.0"/> <atom id="DEHYDROSPHINGANINE-atom16" elementType="C" x2="8606.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom17" elementType="C" x2="9318.0" y2="-829.0"/> <atom id="DEHYDROSPHINGANINE-atom18" elementType="C" x2="12204.0" y2="-829.0"/> <atom id="DEHYDROSPHINGANINE-atom19" elementType="C" x2="10048.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom20" elementType="C" x2="11474.0" y2="-1244.0"/> <atom id="DEHYDROSPHINGANINE-atom21" elementType="C" x2="10761.0" y2="-829.0"/> <bond id="DEHYDROSPHINGANINE-bond1" atomRefs="DEHYDROSPHINGANINE-atom20 DEHYDROSPHINGANINE-atom21" order="1"/> <bond id="DEHYDROSPHINGANINE-bond2" atomRefs="DEHYDROSPHINGANINE-atom19 DEHYDROSPHINGANINE-atom21" order="1"/> <bond id="DEHYDROSPHINGANINE-bond3" atomRefs="DEHYDROSPHINGANINE-atom18 DEHYDROSPHINGANINE-atom20" order="1"/> <bond id="DEHYDROSPHINGANINE-bond4" atomRefs="DEHYDROSPHINGANINE-atom17 DEHYDROSPHINGANINE-atom19" order="1"/> <bond id="DEHYDROSPHINGANINE-bond5" atomRefs="DEHYDROSPHINGANINE-atom16 DEHYDROSPHINGANINE-atom17" order="1"/> <bond id="DEHYDROSPHINGANINE-bond6" atomRefs="DEHYDROSPHINGANINE-atom15 DEHYDROSPHINGANINE-atom16" order="1"/> <bond id="DEHYDROSPHINGANINE-bond7" atomRefs="DEHYDROSPHINGANINE-atom14 DEHYDROSPHINGANINE-atom15" order="1"/> <bond id="DEHYDROSPHINGANINE-bond8" atomRefs="DEHYDROSPHINGANINE-atom13 DEHYDROSPHINGANINE-atom14" order="1"/> <bond id="DEHYDROSPHINGANINE-bond9" atomRefs="DEHYDROSPHINGANINE-atom12 DEHYDROSPHINGANINE-atom13" order="1"/> <bond id="DEHYDROSPHINGANINE-bond10" atomRefs="DEHYDROSPHINGANINE-atom11 DEHYDROSPHINGANINE-atom12" order="1"/> <bond id="DEHYDROSPHINGANINE-bond11" atomRefs="DEHYDROSPHINGANINE-atom10 DEHYDROSPHINGANINE-atom11" order="1"/> <bond id="DEHYDROSPHINGANINE-bond12" atomRefs="DEHYDROSPHINGANINE-atom9 DEHYDROSPHINGANINE-atom10" order="1"/> <bond id="DEHYDROSPHINGANINE-bond13" atomRefs="DEHYDROSPHINGANINE-atom8 DEHYDROSPHINGANINE-atom9" order="1"/> <bond id="DEHYDROSPHINGANINE-bond14" atomRefs="DEHYDROSPHINGANINE-atom7 DEHYDROSPHINGANINE-atom8" order="1"/> <bond id="DEHYDROSPHINGANINE-bond15" atomRefs="DEHYDROSPHINGANINE-atom6 DEHYDROSPHINGANINE-atom7" order="1"/> <bond id="DEHYDROSPHINGANINE-bond16" atomRefs="DEHYDROSPHINGANINE-atom5 DEHYDROSPHINGANINE-atom6" order="1"/> <bond id="DEHYDROSPHINGANINE-bond17" atomRefs="DEHYDROSPHINGANINE-atom4 DEHYDROSPHINGANINE-atom21" order="2"/> <bond id="DEHYDROSPHINGANINE-bond18" atomRefs="DEHYDROSPHINGANINE-atom3 DEHYDROSPHINGANINE-atom18" order="1"/> <bond id="DEHYDROSPHINGANINE-bond19" atomRefs="DEHYDROSPHINGANINE-atom2 DEHYDROSPHINGANINE-atom20" order="1"/> <bond id="DEHYDROSPHINGANINE-bond20" atomRefs="DEHYDROSPHINGANINE-atom1 DEHYDROSPHINGANINE-atom5" order="1"/> <formula concise="H 38 O 2 N 1 C 18"/> 300.504 CCCCCCCCCCCCCCCC(=O)C([N+])CO
<cml> <molecule id="Deoxy-Ribonucleoside-Triphosphates" title="a deoxyribonucleoside triphosphate" formalCharge="0" dictRef="dictDeoxy-Ribonucleoside-Triphosphates"> <atomArray> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom1" elementType="O" x2="831.0" y2="-1695.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom2" elementType="O" x2="2376.0" y2="0.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom3" elementType="O" x2="829.0" y2="-3344.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom4" elementType="R1" x2="4726.0" y2="-1707.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom5" elementType="C" x2="1822.0" y2="-1707.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom6" elementType="C" x2="3686.0" y2="-667.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom7" elementType="O" x2="1650.0" y2="-2514.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom8" elementType="O" x2="3274.0" y2="-1937.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom9" elementType="C" x2="2861.0" y2="-667.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom10" elementType="C" x2="3941.0" y2="-1452.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom11" elementType="C" x2="2606.0" y2="-1452.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom12" elementType="P" x2="825.0" y2="-2520.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom13" elementType="O" x2="0.0" y2="-2521.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom14" elementType="P" x2="-825.0" y2="-2521.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom15" elementType="O" x2="-825.0" y2="-1696.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom16" elementType="O" x2="-825.0" y2="-3346.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom17" elementType="O" x2="-1650.0" y2="-2521.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom18" elementType="P" x2="-2475.0" y2="-2521.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom19" elementType="O" x2="-2475.0" y2="-1696.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom20" elementType="O" x2="-2475.0" y2="-3346.0"/> <atom id="Deoxy-Ribonucleoside-Triphosphates-atom21" elementType="O" x2="-3300.0" y2="-2521.0"/> </atomArray> <bondArray> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond1" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom18 Deoxy-Ribonucleoside-Triphosphates-atom20" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond2" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom18 Deoxy-Ribonucleoside-Triphosphates-atom19" order="2"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond3" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom18 Deoxy-Ribonucleoside-Triphosphates-atom21" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond4" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom17 Deoxy-Ribonucleoside-Triphosphates-atom18" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond5" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom14 Deoxy-Ribonucleoside-Triphosphates-atom16" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond6" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom14 Deoxy-Ribonucleoside-Triphosphates-atom15" order="2"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond7" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom14 Deoxy-Ribonucleoside-Triphosphates-atom17" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond8" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom13 Deoxy-Ribonucleoside-Triphosphates-atom14" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond9" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom9 Deoxy-Ribonucleoside-Triphosphates-atom11" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond10" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom8 Deoxy-Ribonucleoside-Triphosphates-atom11" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond11" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom8 Deoxy-Ribonucleoside-Triphosphates-atom10" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond12" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom7 Deoxy-Ribonucleoside-Triphosphates-atom12" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond13" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom6 Deoxy-Ribonucleoside-Triphosphates-atom10" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond14" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom6 Deoxy-Ribonucleoside-Triphosphates-atom9" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond15" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom11 Deoxy-Ribonucleoside-Triphosphates-atom5" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond16" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom5 Deoxy-Ribonucleoside-Triphosphates-atom7" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond17" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom10 Deoxy-Ribonucleoside-Triphosphates-atom4" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond18" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom13 Deoxy-Ribonucleoside-Triphosphates-atom12" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond19" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom3 Deoxy-Ribonucleoside-Triphosphates-atom12" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond20" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom9 Deoxy-Ribonucleoside-Triphosphates-atom2" order="1"/> <bond id="Deoxy-Ribonucleoside-Triphosphates-bond21" atomRefs="Deoxy-Ribonucleoside-Triphosphates-atom1 Deoxy-Ribonucleoside-Triphosphates-atom12" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(=O)(O)OP(OP(O)(=O)O)(=O)O)C1(OC([R1])CC(O)1)</string> </molecule> </cml>
<cml> <molecule id="Keratan-sulfate-NAcGlc" title="[keratan sulfate]-alpha-N-acetyl-D-glucosamine" formalCharge="0" dictRef="dictKeratan-sulfate-NAcGlc"> <atomArray> <atom id="Keratan-sulfate-NAcGlc-atom1" elementType="O" x2="-25929.0" y2="-10607.0"/> <atom id="Keratan-sulfate-NAcGlc-atom2" elementType="C" x2="-33073.0" y2="-6482.0"/> <atom id="Keratan-sulfate-NAcGlc-atom3" elementType="C" x2="-33073.0" y2="1768.0"/> <atom id="Keratan-sulfate-NAcGlc-atom4" elementType="C" x2="-25929.0" y2="5893.0"/> <atom id="Keratan-sulfate-NAcGlc-atom5" elementType="C" x2="-18784.0" y2="1768.0"/> <atom id="Keratan-sulfate-NAcGlc-atom6" elementType="C" x2="-18784.0" y2="-6482.0"/> <atom id="Keratan-sulfate-NAcGlc-atom7" elementType="O" x2="-11639.0" y2="-10607.0"/> <atom id="Keratan-sulfate-NAcGlc-atom8" elementType="N" x2="-12950.0" y2="7602.0"/> <atom id="Keratan-sulfate-NAcGlc-atom9" elementType="O" x2="-25929.0" y2="14143.0"/> <atom id="Keratan-sulfate-NAcGlc-atom10" elementType="O" x2="-40218.0" y2="5893.0"/> <atom id="Keratan-sulfate-NAcGlc-atom11" elementType="C" x2="-38907.0" y2="-12316.0"/> <atom id="Keratan-sulfate-NAcGlc-atom12" elementType="O" x2="-46052.0" y2="-8191.0"/> <atom id="Keratan-sulfate-NAcGlc-atom13" elementType="R1" x2="-11639.0" y2="-18857.0"/> <atom id="Keratan-sulfate-NAcGlc-atom14" elementType="R2" x2="-40218.0" y2="14143.0"/> <atom id="Keratan-sulfate-NAcGlc-atom15" elementType="C" x2="-12950.0" y2="15852.0"/> <atom id="Keratan-sulfate-NAcGlc-atom16" elementType="O" x2="-20095.0" y2="19977.0"/> <atom id="Keratan-sulfate-NAcGlc-atom17" elementType="C" x2="-5805.0" y2="19977.0"/> </atomArray> <bondArray> <bond id="Keratan-sulfate-NAcGlc-bond1" atomRefs="Keratan-sulfate-NAcGlc-atom1 Keratan-sulfate-NAcGlc-atom2" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond2" atomRefs="Keratan-sulfate-NAcGlc-atom2 Keratan-sulfate-NAcGlc-atom3" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond3" atomRefs="Keratan-sulfate-NAcGlc-atom3 Keratan-sulfate-NAcGlc-atom4" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond4" atomRefs="Keratan-sulfate-NAcGlc-atom4 Keratan-sulfate-NAcGlc-atom5" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond5" atomRefs="Keratan-sulfate-NAcGlc-atom5 Keratan-sulfate-NAcGlc-atom6" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond6" atomRefs="Keratan-sulfate-NAcGlc-atom1 Keratan-sulfate-NAcGlc-atom6" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond7" atomRefs="Keratan-sulfate-NAcGlc-atom6 Keratan-sulfate-NAcGlc-atom7" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond8" atomRefs="Keratan-sulfate-NAcGlc-atom5 Keratan-sulfate-NAcGlc-atom8" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond9" atomRefs="Keratan-sulfate-NAcGlc-atom4 Keratan-sulfate-NAcGlc-atom9" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond10" atomRefs="Keratan-sulfate-NAcGlc-atom3 Keratan-sulfate-NAcGlc-atom10" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond11" atomRefs="Keratan-sulfate-NAcGlc-atom2 Keratan-sulfate-NAcGlc-atom11" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond12" atomRefs="Keratan-sulfate-NAcGlc-atom11 Keratan-sulfate-NAcGlc-atom12" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond13" atomRefs="Keratan-sulfate-NAcGlc-atom7 Keratan-sulfate-NAcGlc-atom13" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond14" atomRefs="Keratan-sulfate-NAcGlc-atom10 Keratan-sulfate-NAcGlc-atom14" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond15" atomRefs="Keratan-sulfate-NAcGlc-atom8 Keratan-sulfate-NAcGlc-atom15" order="1"/> <bond id="Keratan-sulfate-NAcGlc-bond16" atomRefs="Keratan-sulfate-NAcGlc-atom15 Keratan-sulfate-NAcGlc-atom16" order="2"/> <bond id="Keratan-sulfate-NAcGlc-bond17" atomRefs="Keratan-sulfate-NAcGlc-atom15 Keratan-sulfate-NAcGlc-atom17" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O[R2])C(O)C(NC(C)=O)C(O[R1])O1)</string> </molecule> </cml>
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<atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom11" elementType="O" x2="1429.0" y2="-412.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom12" elementType="O" x2="7867.0" y2="-2561.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom13" elementType="C" x2="0.0" y2="-2887.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom14" elementType="C" x2="6390.0" y2="-5008.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom15" elementType="C" x2="3565.0" y2="-3312.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom16" elementType="N" x2="9279.0" y2="-3414.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom17" elementType="N" x2="2858.0" y2="-1237.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom18" elementType="O" x2="9248.0" y2="-5064.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom19" elementType="O" x2="2858.0" y2="-2887.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA-atom20" elementType="O" x2="7819.0" 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order="1"/> <formula concise=""/> CC(=O)NC3(C(O)C(OC2(OC(COC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C(O)C(O)C(O)2))C(CO)OC(O[a glycoprotein])3)
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atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom2 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom8" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-bond109" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom4 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom7" order="2"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-bond110" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom4 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom97" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-bond111" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom3 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom4" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-bond112" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom2 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom3" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-bond113" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom1 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom5" order="2"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-bond114" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom1 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom6" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-bond115" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom2 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6-atom1" order="1"/> <formula concise="H 100 N 6 O 42 C 60"/> 1577.465 C(C(CC(NC8(OC(COC1(OC(C(C(C1O)O)O)C))C(OC7(OC(CO)C(OC6(OC(COC2(OC(CO)C(O)C(O)C2OC3(OC(CO)C(O)C(O)C(NC(C)=O)3)))C(O)C(OC5(OC(CO)C(O)C(O)C(OC4(OC(CO)C(O)C(O)C(NC(C)=O)4))5))C(O)6))C(O)C(NC(C)=O)7))C(O)C(NC(C)=O)8))=O)[N+])([O-])=O
<cml> <molecule id="Ribonucleoside-Triphosphates" title="a ribonucleoside triphosphate" formalCharge="-4" dictRef="dictRibonucleoside-Triphosphates"> <atomArray> <atom id="Ribonucleoside-Triphosphates-atom1" elementType="O" x2="8298.0" y2="-7052.0"/> <atom id="Ribonucleoside-Triphosphates-atom2" elementType="O" x2="41286.0" y2="-7020.0"/> <atom id="Ribonucleoside-Triphosphates-atom3" elementType="O" x2="24798.0" y2="-7052.0"/> <atom id="Ribonucleoside-Triphosphates-atom4" elementType="O" x2="78618.0" y2="0.0"/> <atom id="Ribonucleoside-Triphosphates-atom5" elementType="O" x2="62179.0" y2="-319.0"/> <atom id="Ribonucleoside-Triphosphates-atom6" elementType="O" x2="8284.0" y2="-23552.0" formalCharge="-1"/> <atom id="Ribonucleoside-Triphosphates-atom7" elementType="O" x2="0.0" y2="-15302.0" formalCharge="-1"/> <atom id="Ribonucleoside-Triphosphates-atom8" elementType="O" x2="41470.0" y2="-23517.0" formalCharge="-1"/> <atom id="Ribonucleoside-Triphosphates-atom9" elementType="O" x2="24786.0" y2="-23551.0" formalCharge="-1"/> <atom id="Ribonucleoside-Triphosphates-atom10" elementType="R" x2="85198.0" y2="-17710.0"/> <atom id="Ribonucleoside-Triphosphates-atom11" elementType="C" x2="56761.0" y2="-19112.0"/> <atom id="Ribonucleoside-Triphosphates-atom12" elementType="O" x2="49499.0" y2="-15196.0"/> <atom id="Ribonucleoside-Triphosphates-atom13" elementType="O" x2="70678.0" y2="-20010.0"/> <atom id="Ribonucleoside-Triphosphates-atom14" elementType="O" x2="16500.0" y2="-15302.0"/> <atom id="Ribonucleoside-Triphosphates-atom15" elementType="O" x2="33000.0" y2="-15296.0"/> <atom id="Ribonucleoside-Triphosphates-atom16" elementType="C" x2="74803.0" y2="-7315.0"/> <atom id="Ribonucleoside-Triphosphates-atom17" elementType="C" x2="66553.0" y2="-7315.0"/> <atom id="Ribonucleoside-Triphosphates-atom18" elementType="C" x2="77352.0" y2="-15161.0"/> <atom id="Ribonucleoside-Triphosphates-atom19" elementType="C" x2="64003.0" y2="-15161.0"/> <atom id="Ribonucleoside-Triphosphates-atom20" elementType="P" x2="8250.0" y2="-15302.0"/> <atom id="Ribonucleoside-Triphosphates-atom21" elementType="P" x2="41250.0" y2="-15270.0"/> <atom id="Ribonucleoside-Triphosphates-atom22" elementType="P" x2="24750.0" y2="-15302.0"/> </atomArray> <bondArray> <bond id="Ribonucleoside-Triphosphates-bond1" atomRefs="Ribonucleoside-Triphosphates-atom17 Ribonucleoside-Triphosphates-atom19" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond2" atomRefs="Ribonucleoside-Triphosphates-atom16 Ribonucleoside-Triphosphates-atom18" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond3" atomRefs="Ribonucleoside-Triphosphates-atom16 Ribonucleoside-Triphosphates-atom17" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond4" atomRefs="Ribonucleoside-Triphosphates-atom15 Ribonucleoside-Triphosphates-atom22" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond5" atomRefs="Ribonucleoside-Triphosphates-atom15 Ribonucleoside-Triphosphates-atom21" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond6" atomRefs="Ribonucleoside-Triphosphates-atom14 Ribonucleoside-Triphosphates-atom22" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond7" atomRefs="Ribonucleoside-Triphosphates-atom14 Ribonucleoside-Triphosphates-atom20" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond8" atomRefs="Ribonucleoside-Triphosphates-atom13 Ribonucleoside-Triphosphates-atom19" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond9" atomRefs="Ribonucleoside-Triphosphates-atom13 Ribonucleoside-Triphosphates-atom18" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond10" atomRefs="Ribonucleoside-Triphosphates-atom12 Ribonucleoside-Triphosphates-atom21" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond11" atomRefs="Ribonucleoside-Triphosphates-atom19 Ribonucleoside-Triphosphates-atom11" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond12" atomRefs="Ribonucleoside-Triphosphates-atom11 Ribonucleoside-Triphosphates-atom12" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond13" atomRefs="Ribonucleoside-Triphosphates-atom18 Ribonucleoside-Triphosphates-atom10" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond14" atomRefs="Ribonucleoside-Triphosphates-atom9 Ribonucleoside-Triphosphates-atom22" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond15" atomRefs="Ribonucleoside-Triphosphates-atom8 Ribonucleoside-Triphosphates-atom21" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond16" atomRefs="Ribonucleoside-Triphosphates-atom7 Ribonucleoside-Triphosphates-atom20" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond17" atomRefs="Ribonucleoside-Triphosphates-atom6 Ribonucleoside-Triphosphates-atom20" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond18" atomRefs="Ribonucleoside-Triphosphates-atom17 Ribonucleoside-Triphosphates-atom5" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond19" atomRefs="Ribonucleoside-Triphosphates-atom16 Ribonucleoside-Triphosphates-atom4" order="1"/> <bond id="Ribonucleoside-Triphosphates-bond20" atomRefs="Ribonucleoside-Triphosphates-atom3 Ribonucleoside-Triphosphates-atom22" order="2"/> <bond id="Ribonucleoside-Triphosphates-bond21" atomRefs="Ribonucleoside-Triphosphates-atom2 Ribonucleoside-Triphosphates-atom21" order="2"/> <bond id="Ribonucleoside-Triphosphates-bond22" atomRefs="Ribonucleoside-Triphosphates-atom1 Ribonucleoside-Triphosphates-atom20" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC([R])C(O)C(O)1)</string> </molecule> </cml>
<atom id="HYALURONATE-atom1" elementType="C" x2="65995.0" y2="-42762.0"/> <atom id="HYALURONATE-atom2" elementType="C" x2="35196.0" y2="0.0"/> <atom id="HYALURONATE-atom3" elementType="O" x2="20763.0" y2="-688.0"/> <atom id="HYALURONATE-atom4" elementType="O" x2="22412.0" y2="-41800.0"/> <atom id="HYALURONATE-atom5" elementType="O" x2="688.0" y2="-39049.0"/> <atom id="HYALURONATE-atom6" elementType="O" x2="29697.0" y2="-54173.0" formalCharge="-1"/> <atom id="HYALURONATE-atom7" elementType="O" x2="0.0" y2="-14302.0"/> <atom id="HYALURONATE-atom8" elementType="O" x2="58158.0" y2="-29148.0"/> <atom id="HYALURONATE-atom9" elementType="O" x2="14298.0" y2="-5228.0"/> <atom id="HYALURONATE-atom10" elementType="O" x2="43860.0" y2="-20902.0"/> <atom id="HYALURONATE-atom11" elementType="C" x2="823.0" y2="-30798.0"/> <atom id="HYALURONATE-atom12" elementType="N" x2="28600.0" y2="-12787.0"/> <atom id="HYALURONATE-atom13" elementType="O" x2="58297.0" y2="-45649.0"/> <atom id="HYALURONATE-atom14" elementType="O" x2="15125.0" y2="-30110.0"/> <atom id="HYALURONATE-atom15" elementType="O" x2="43998.0" y2="-45787.0"/> <atom id="HYALURONATE-atom16" elementType="O" x2="29562.0" y2="-29287.0"/> <atom id="HYALURONATE-atom17" elementType="C" x2="28600.0" y2="-4540.0"/> <atom id="HYALURONATE-atom18" elementType="C" x2="29697.0" y2="-45923.0"/> <atom id="HYALURONATE-atom19" elementType="C" x2="7837.0" y2="-26261.0"/> <atom id="HYALURONATE-atom20" elementType="C" x2="7837.0" y2="-18011.0"/> <atom id="HYALURONATE-atom21" elementType="C" x2="51148.0" y2="-33275.0"/> <atom id="HYALURONATE-atom22" elementType="C" x2="14298.0" y2="-13475.0"/> <atom id="HYALURONATE-atom23" elementType="C" x2="43860.0" y2="-29287.0"/> <atom id="HYALURONATE-atom24" elementType="C" x2="51148.0" y2="-41525.0"/> <atom id="HYALURONATE-atom25" elementType="C" x2="22135.0" y2="-25574.0"/> <atom id="HYALURONATE-atom26" elementType="C" x2="22135.0" y2="-17327.0"/> <atom id="HYALURONATE-atom27" elementType="C" x2="36710.0" y2="-41661.0"/> <atom id="HYALURONATE-atom28" elementType="C" x2="36710.0" y2="-33411.0"/> <bond id="HYALURONATE-bond1" atomRefs="HYALURONATE-atom27 HYALURONATE-atom28" order="1"/> <bond id="HYALURONATE-bond2" atomRefs="HYALURONATE-atom25 HYALURONATE-atom26" order="1"/> <bond id="HYALURONATE-bond3" atomRefs="HYALURONATE-atom23 HYALURONATE-atom28" order="1"/> <bond id="HYALURONATE-bond4" atomRefs="HYALURONATE-atom22 HYALURONATE-atom26" order="1"/> <bond id="HYALURONATE-bond5" atomRefs="HYALURONATE-atom21 HYALURONATE-atom24" order="1"/> <bond id="HYALURONATE-bond6" atomRefs="HYALURONATE-atom21 HYALURONATE-atom23" order="1"/> <bond id="HYALURONATE-bond7" atomRefs="HYALURONATE-atom20 HYALURONATE-atom22" order="1"/> <bond id="HYALURONATE-bond8" atomRefs="HYALURONATE-atom19 HYALURONATE-atom20" order="1"/> <bond id="HYALURONATE-bond9" atomRefs="HYALURONATE-atom27 HYALURONATE-atom18" order="1"/> <bond id="HYALURONATE-bond10" atomRefs="HYALURONATE-atom28 HYALURONATE-atom16" order="1"/> <bond id="HYALURONATE-bond11" atomRefs="HYALURONATE-atom25 HYALURONATE-atom16" order="1"/> <bond id="HYALURONATE-bond12" atomRefs="HYALURONATE-atom15 HYALURONATE-atom27" order="1"/> <bond id="HYALURONATE-bond13" atomRefs="HYALURONATE-atom15 HYALURONATE-atom24" order="1"/> <bond id="HYALURONATE-bond14" atomRefs="HYALURONATE-atom14 HYALURONATE-atom25" order="1"/> <bond id="HYALURONATE-bond15" atomRefs="HYALURONATE-atom14 HYALURONATE-atom19" order="1"/> <bond id="HYALURONATE-bond16" atomRefs="HYALURONATE-atom24 HYALURONATE-atom13" order="1"/> <bond id="HYALURONATE-bond17" atomRefs="HYALURONATE-atom26 HYALURONATE-atom12" order="1"/> <bond id="HYALURONATE-bond18" atomRefs="HYALURONATE-atom12 HYALURONATE-atom17" order="1"/> <bond id="HYALURONATE-bond19" atomRefs="HYALURONATE-atom19 HYALURONATE-atom11" order="1"/> <bond id="HYALURONATE-bond20" atomRefs="HYALURONATE-atom23 HYALURONATE-atom10" order="1"/> <bond id="HYALURONATE-bond21" atomRefs="HYALURONATE-atom22 HYALURONATE-atom9" order="1"/> <bond id="HYALURONATE-bond22" atomRefs="HYALURONATE-atom21 HYALURONATE-atom8" order="1"/> <bond id="HYALURONATE-bond23" atomRefs="HYALURONATE-atom20 HYALURONATE-atom7" order="1"/> <bond id="HYALURONATE-bond24" atomRefs="HYALURONATE-atom6 HYALURONATE-atom18" order="1"/> <bond id="HYALURONATE-bond25" atomRefs="HYALURONATE-atom5 HYALURONATE-atom11" order="1"/> <bond id="HYALURONATE-bond26" atomRefs="HYALURONATE-atom4 HYALURONATE-atom18" order="2"/> <bond id="HYALURONATE-bond27" atomRefs="HYALURONATE-atom3 HYALURONATE-atom17" order="2"/> <bond id="HYALURONATE-bond28" atomRefs="HYALURONATE-atom2 HYALURONATE-atom17" order="1"/> <bond id="HYALURONATE-bond29" atomRefs="HYALURONATE-atom1 HYALURONATE-atom13" order="1"/> <formula concise="H 24 N 1 O 12 C 15"/> 410.354 CC(=O)NC2(C(O)C(O)C(CO)OC(OC1(C(O)C(O)C(OC)OC(C(=O)[O-])1))2)
<cml> <molecule id="N-Acylethanolamines" title="an N-acylethanolamine" formalCharge="0" dictRef="dictN-Acylethanolamines"> <atomArray> <atom id="N-Acylethanolamines-atom1" elementType="R" x2="-78080.0" y2="5598.0"/> <atom id="N-Acylethanolamines-atom2" elementType="C" x2="-70936.0" y2="1473.0"/> <atom id="N-Acylethanolamines-atom3" elementType="N" x2="-63791.0" y2="5598.0"/> <atom id="N-Acylethanolamines-atom4" elementType="C" x2="-56646.0" y2="1473.0"/> <atom id="N-Acylethanolamines-atom5" elementType="C" x2="-49502.0" y2="5598.0"/> <atom id="N-Acylethanolamines-atom6" elementType="O" x2="-42357.0" y2="1473.0"/> <atom id="N-Acylethanolamines-atom7" elementType="O" x2="-70936.0" y2="-6777.0"/> </atomArray> <bondArray> <bond id="N-Acylethanolamines-bond1" atomRefs="N-Acylethanolamines-atom1 N-Acylethanolamines-atom2" order="1"/> <bond id="N-Acylethanolamines-bond2" atomRefs="N-Acylethanolamines-atom2 N-Acylethanolamines-atom3" order="1"/> <bond id="N-Acylethanolamines-bond3" atomRefs="N-Acylethanolamines-atom3 N-Acylethanolamines-atom4" order="1"/> <bond id="N-Acylethanolamines-bond4" atomRefs="N-Acylethanolamines-atom4 N-Acylethanolamines-atom5" order="1"/> <bond id="N-Acylethanolamines-bond5" atomRefs="N-Acylethanolamines-atom5 N-Acylethanolamines-atom6" order="1"/> <bond id="N-Acylethanolamines-bond6" atomRefs="N-Acylethanolamines-atom2 N-Acylethanolamines-atom7" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(NCCO)[R]</string> </molecule> </cml>
<atom id="UDP-MANNAC-atom1" elementType="C" x2="213470.0" y2="0.0"/> <atom id="UDP-MANNAC-atom2" elementType="O" x2="355310.0" y2="0.0"/> <atom id="UDP-MANNAC-atom3" elementType="O" x2="906120.0" y2="-598120.0"/> <atom id="UDP-MANNAC-atom4" elementType="O" x2="764340.0" y2="-352020.0"/> <atom id="UDP-MANNAC-atom5" elementType="O" x2="531320.0" y2="-405800.0"/> <atom id="UDP-MANNAC-atom6" elementType="O" x2="368330.0" y2="-405800.0"/> <atom id="UDP-MANNAC-atom7" elementType="O" x2="1620.0" y2="-405800.0"/> <atom id="UDP-MANNAC-atom8" elementType="O" x2="0.0" y2="-159700.0"/> <atom id="UDP-MANNAC-atom9" elementType="O" x2="687740.0" y2="-74980.0"/> <atom id="UDP-MANNAC-atom10" elementType="O" x2="141780.0" y2="-76600.0"/> <atom id="UDP-MANNAC-atom11" elementType="O" x2="865420.0" y2="-74980.0"/> <atom id="UDP-MANNAC-atom12" elementType="O" x2="531320.0" y2="-242810.0" formalCharge="-1"/> <atom id="UDP-MANNAC-atom13" elementType="O" x2="368330.0" y2="-242810.0" formalCharge="-1"/> <atom id="UDP-MANNAC-atom14" elementType="C" x2="977870.0" y2="-475880.0"/> <atom id="UDP-MANNAC-atom15" elementType="C" x2="977870.0" y2="-392770.0"/> <atom id="UDP-MANNAC-atom16" elementType="C" x2="1620.0" y2="-324300.0"/> <atom id="UDP-MANNAC-atom17" elementType="C" x2="630740.0" y2="-244480.0"/> <atom id="UDP-MANNAC-atom18" elementType="N" x2="275010.0" y2="-140760.0"/> <atom id="UDP-MANNAC-atom19" elementType="O" x2="612760.0" y2="-324300.0"/> <atom id="UDP-MANNAC-atom20" elementType="O" x2="143390.0" y2="-324300.0"/> <atom id="UDP-MANNAC-atom21" elementType="O" x2="774130.0" y2="-267300.0"/> <atom id="UDP-MANNAC-atom22" elementType="O" x2="285220.0" y2="-324300.0"/> <atom id="UDP-MANNAC-atom23" elementType="O" x2="449820.0" y2="-324300.0"/> <atom id="UDP-MANNAC-atom24" elementType="C" x2="285220.0" y2="-40750.0"/> <atom id="UDP-MANNAC-atom25" elementType="C" x2="906120.0" y2="-516620.0"/> <atom id="UDP-MANNAC-atom26" elementType="C" x2="834420.0" y2="-392770.0"/> <atom id="UDP-MANNAC-atom27" elementType="C" x2="71700.0" y2="-200450.0"/> <atom id="UDP-MANNAC-atom28" elementType="C" x2="735010.0" y2="-141780.0"/> <atom id="UDP-MANNAC-atom29" elementType="C" x2="143390.0" y2="-158090.0"/> <atom id="UDP-MANNAC-atom30" elementType="C" x2="816500.0" y2="-141780.0"/> <atom id="UDP-MANNAC-atom31" elementType="C" x2="71700.0" y2="-283560.0"/> <atom id="UDP-MANNAC-atom32" elementType="C" x2="708950.0" y2="-220040.0"/> <atom id="UDP-MANNAC-atom33" elementType="C" x2="215150.0" y2="-283560.0"/> <atom id="UDP-MANNAC-atom34" elementType="C" x2="215150.0" y2="-200450.0"/> <atom id="UDP-MANNAC-atom35" elementType="C" x2="840940.0" y2="-218380.0"/> <atom id="UDP-MANNAC-atom36" elementType="N" x2="834420.0" y2="-475880.0"/> <atom id="UDP-MANNAC-atom37" elementType="N" x2="906120.0" y2="-350410.0"/> <atom id="UDP-MANNAC-atom38" elementType="P" x2="531320.0" y2="-324300.0"/> <atom id="UDP-MANNAC-atom39" elementType="P" x2="368330.0" y2="-324300.0"/> <bond id="UDP-MANNAC-bond1" atomRefs="UDP-MANNAC-atom35 UDP-MANNAC-atom37" order="1"/> <bond id="UDP-MANNAC-bond2" atomRefs="UDP-MANNAC-atom33 UDP-MANNAC-atom34" order="1"/> <bond id="UDP-MANNAC-bond3" atomRefs="UDP-MANNAC-atom30 UDP-MANNAC-atom35" order="1"/> <bond id="UDP-MANNAC-bond4" atomRefs="UDP-MANNAC-atom29 UDP-MANNAC-atom34" order="1"/> <bond id="UDP-MANNAC-bond5" atomRefs="UDP-MANNAC-atom28 UDP-MANNAC-atom32" order="1"/> <bond id="UDP-MANNAC-bond6" atomRefs="UDP-MANNAC-atom28 UDP-MANNAC-atom30" order="1"/> <bond id="UDP-MANNAC-bond7" atomRefs="UDP-MANNAC-atom27 UDP-MANNAC-atom31" order="1"/> <bond id="UDP-MANNAC-bond8" atomRefs="UDP-MANNAC-atom27 UDP-MANNAC-atom29" order="1"/> <bond id="UDP-MANNAC-bond9" atomRefs="UDP-MANNAC-atom26 UDP-MANNAC-atom37" order="1"/> <bond id="UDP-MANNAC-bond10" atomRefs="UDP-MANNAC-atom36 UDP-MANNAC-atom26" order="1"/> <bond id="UDP-MANNAC-bond11" atomRefs="UDP-MANNAC-atom25 UDP-MANNAC-atom36" order="1"/> <bond id="UDP-MANNAC-bond12" atomRefs="UDP-MANNAC-atom23 UDP-MANNAC-atom39" order="1"/> <bond id="UDP-MANNAC-bond13" atomRefs="UDP-MANNAC-atom23 UDP-MANNAC-atom38" order="1"/> <bond id="UDP-MANNAC-bond14" atomRefs="UDP-MANNAC-atom22 UDP-MANNAC-atom39" order="1"/> <bond id="UDP-MANNAC-bond15" atomRefs="UDP-MANNAC-atom33 UDP-MANNAC-atom22" order="1"/> <bond id="UDP-MANNAC-bond16" atomRefs="UDP-MANNAC-atom21 UDP-MANNAC-atom35" order="1"/> <bond id="UDP-MANNAC-bond17" atomRefs="UDP-MANNAC-atom21 UDP-MANNAC-atom32" order="1"/> <bond id="UDP-MANNAC-bond18" atomRefs="UDP-MANNAC-atom20 UDP-MANNAC-atom33" order="1"/> <bond id="UDP-MANNAC-bond19" atomRefs="UDP-MANNAC-atom20 UDP-MANNAC-atom31" order="1"/> <bond id="UDP-MANNAC-bond20" atomRefs="UDP-MANNAC-atom19 UDP-MANNAC-atom38" order="1"/> <bond id="UDP-MANNAC-bond21" atomRefs="UDP-MANNAC-atom34 UDP-MANNAC-atom18" order="1"/> <bond id="UDP-MANNAC-bond22" atomRefs="UDP-MANNAC-atom18 UDP-MANNAC-atom24" order="1"/> <bond id="UDP-MANNAC-bond23" atomRefs="UDP-MANNAC-atom32 UDP-MANNAC-atom17" order="1"/> <bond id="UDP-MANNAC-bond24" atomRefs="UDP-MANNAC-atom17 UDP-MANNAC-atom19" order="1"/> <bond id="UDP-MANNAC-bond25" atomRefs="UDP-MANNAC-atom31 UDP-MANNAC-atom16" order="1"/> <bond id="UDP-MANNAC-bond26" atomRefs="UDP-MANNAC-atom37 UDP-MANNAC-atom15" order="1"/> <bond id="UDP-MANNAC-bond27" atomRefs="UDP-MANNAC-atom14 UDP-MANNAC-atom25" order="1"/> <bond id="UDP-MANNAC-bond28" atomRefs="UDP-MANNAC-atom15 UDP-MANNAC-atom14" order="2"/> <bond id="UDP-MANNAC-bond29" atomRefs="UDP-MANNAC-atom13 UDP-MANNAC-atom39" order="1"/> <bond id="UDP-MANNAC-bond30" atomRefs="UDP-MANNAC-atom12 UDP-MANNAC-atom38" order="1"/> <bond id="UDP-MANNAC-bond31" atomRefs="UDP-MANNAC-atom30 UDP-MANNAC-atom11" order="1"/> <bond id="UDP-MANNAC-bond32" atomRefs="UDP-MANNAC-atom29 UDP-MANNAC-atom10" order="1"/> <bond id="UDP-MANNAC-bond33" atomRefs="UDP-MANNAC-atom28 UDP-MANNAC-atom9" order="1"/> <bond id="UDP-MANNAC-bond34" atomRefs="UDP-MANNAC-atom27 UDP-MANNAC-atom8" order="1"/> <bond id="UDP-MANNAC-bond35" atomRefs="UDP-MANNAC-atom7 UDP-MANNAC-atom16" order="1"/> <bond id="UDP-MANNAC-bond36" atomRefs="UDP-MANNAC-atom6 UDP-MANNAC-atom39" order="2"/> <bond id="UDP-MANNAC-bond37" atomRefs="UDP-MANNAC-atom5 UDP-MANNAC-atom38" order="2"/> <bond id="UDP-MANNAC-bond38" atomRefs="UDP-MANNAC-atom4 UDP-MANNAC-atom26" order="2"/> <bond id="UDP-MANNAC-bond39" atomRefs="UDP-MANNAC-atom3 UDP-MANNAC-atom25" order="2"/> <bond id="UDP-MANNAC-bond40" atomRefs="UDP-MANNAC-atom2 UDP-MANNAC-atom24" order="2"/> <bond id="UDP-MANNAC-bond41" atomRefs="UDP-MANNAC-atom1 UDP-MANNAC-atom24" order="1"/> <formula concise="H 25 P 2 N 3 O 17 C 17"/> 605.342 CC(=O)NC3(C(O)C(O)C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))3)
<atom id="D-myo-inositol-pentakisphosphates-atom1" elementType="O" x2="-16725.0" y2="8751.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom2" elementType="P" x2="-24486.0" y2="5597.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom3" elementType="O" x2="-28034.0" y2="13088.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom4" elementType="O" x2="-21722.0" y2="-2181.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom5" elementType="O" x2="-31900.0" y2="1446.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom6" elementType="O" x2="-16428.0" y2="-9101.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom7" elementType="P" x2="-21275.0" y2="-15868.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom8" elementType="O" x2="-28761.0" y2="-12473.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom9" elementType="O" x2="-13728.0" y2="-19359.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom10" elementType="O" x2="-23926.0" y2="-23663.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom11" elementType="O" x2="-2033.0" y2="-17444.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom12" elementType="P" x2="458.0" y2="-25578.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom13" elementType="O" x2="-6871.0" y2="-29448.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom14" elementType="O" x2="7716.0" y2="-21668.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom15" elementType="O" x2="5174.0" y2="-32605.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom16" elementType="O" x2="12499.0" y2="-9388.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom17" elementType="O" x2="12201.0" y2="7704.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom18" elementType="P" x2="15269.0" y2="15132.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom19" elementType="O" x2="23528.0" y2="14901.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom20" elementType="O" x2="7336.0" y2="16611.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom21" elementType="O" x2="16766.0" y2="22981.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom22" elementType="O" x2="-2042.0" y2="16586.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom23" elementType="P" x2="1665.0" y2="25018.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom24" elementType="O" x2="9827.0" y2="27797.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom25" elementType="O" x2="-6043.0" y2="28165.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom26" elementType="O" x2="2894.0" y2="33750.0" formalCharge="-1"/> <atom id="D-myo-inositol-pentakisphosphates-atom27" elementType="C" x2="-2500.0" y2="7937.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom28" elementType="C" x2="4644.0" y2="3813.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom29" elementType="C" x2="4644.0" y2="-4437.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom30" elementType="C" x2="-2500.0" y2="-8562.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom31" elementType="C" x2="-9644.0" y2="-4437.0"/> <atom id="D-myo-inositol-pentakisphosphates-atom32" elementType="C" x2="-9644.0" y2="3813.0"/> <bond id="D-myo-inositol-pentakisphosphates-bond1" atomRefs="D-myo-inositol-pentakisphosphates-atom32 D-myo-inositol-pentakisphosphates-atom1" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond2" atomRefs="D-myo-inositol-pentakisphosphates-atom31 D-myo-inositol-pentakisphosphates-atom6" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond3" atomRefs="D-myo-inositol-pentakisphosphates-atom27 D-myo-inositol-pentakisphosphates-atom22" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond4" atomRefs="D-myo-inositol-pentakisphosphates-atom28 D-myo-inositol-pentakisphosphates-atom17" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond5" atomRefs="D-myo-inositol-pentakisphosphates-atom29 D-myo-inositol-pentakisphosphates-atom16" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond6" atomRefs="D-myo-inositol-pentakisphosphates-atom30 D-myo-inositol-pentakisphosphates-atom11" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond7" atomRefs="D-myo-inositol-pentakisphosphates-atom31 D-myo-inositol-pentakisphosphates-atom32" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond8" atomRefs="D-myo-inositol-pentakisphosphates-atom30 D-myo-inositol-pentakisphosphates-atom31" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond9" atomRefs="D-myo-inositol-pentakisphosphates-atom29 D-myo-inositol-pentakisphosphates-atom30" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond10" atomRefs="D-myo-inositol-pentakisphosphates-atom28 D-myo-inositol-pentakisphosphates-atom29" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond11" atomRefs="D-myo-inositol-pentakisphosphates-atom27 D-myo-inositol-pentakisphosphates-atom32" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond12" atomRefs="D-myo-inositol-pentakisphosphates-atom27 D-myo-inositol-pentakisphosphates-atom28" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond13" atomRefs="D-myo-inositol-pentakisphosphates-atom23 D-myo-inositol-pentakisphosphates-atom26" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond14" atomRefs="D-myo-inositol-pentakisphosphates-atom23 D-myo-inositol-pentakisphosphates-atom25" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond15" atomRefs="D-myo-inositol-pentakisphosphates-atom23 D-myo-inositol-pentakisphosphates-atom24" order="2"/> <bond id="D-myo-inositol-pentakisphosphates-bond16" atomRefs="D-myo-inositol-pentakisphosphates-atom22 D-myo-inositol-pentakisphosphates-atom23" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond17" atomRefs="D-myo-inositol-pentakisphosphates-atom18 D-myo-inositol-pentakisphosphates-atom21" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond18" atomRefs="D-myo-inositol-pentakisphosphates-atom18 D-myo-inositol-pentakisphosphates-atom20" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond19" atomRefs="D-myo-inositol-pentakisphosphates-atom18 D-myo-inositol-pentakisphosphates-atom19" order="2"/> <bond id="D-myo-inositol-pentakisphosphates-bond20" atomRefs="D-myo-inositol-pentakisphosphates-atom17 D-myo-inositol-pentakisphosphates-atom18" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond21" atomRefs="D-myo-inositol-pentakisphosphates-atom12 D-myo-inositol-pentakisphosphates-atom15" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond22" atomRefs="D-myo-inositol-pentakisphosphates-atom12 D-myo-inositol-pentakisphosphates-atom14" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond23" atomRefs="D-myo-inositol-pentakisphosphates-atom12 D-myo-inositol-pentakisphosphates-atom13" order="2"/> <bond id="D-myo-inositol-pentakisphosphates-bond24" atomRefs="D-myo-inositol-pentakisphosphates-atom11 D-myo-inositol-pentakisphosphates-atom12" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond25" atomRefs="D-myo-inositol-pentakisphosphates-atom7 D-myo-inositol-pentakisphosphates-atom10" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond26" atomRefs="D-myo-inositol-pentakisphosphates-atom7 D-myo-inositol-pentakisphosphates-atom9" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond27" atomRefs="D-myo-inositol-pentakisphosphates-atom7 D-myo-inositol-pentakisphosphates-atom8" order="2"/> <bond id="D-myo-inositol-pentakisphosphates-bond28" atomRefs="D-myo-inositol-pentakisphosphates-atom6 D-myo-inositol-pentakisphosphates-atom7" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond29" atomRefs="D-myo-inositol-pentakisphosphates-atom2 D-myo-inositol-pentakisphosphates-atom5" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond30" atomRefs="D-myo-inositol-pentakisphosphates-atom2 D-myo-inositol-pentakisphosphates-atom4" order="1"/> <bond id="D-myo-inositol-pentakisphosphates-bond31" atomRefs="D-myo-inositol-pentakisphosphates-atom2 D-myo-inositol-pentakisphosphates-atom3" order="2"/> <bond id="D-myo-inositol-pentakisphosphates-bond32" atomRefs="D-myo-inositol-pentakisphosphates-atom1 D-myo-inositol-pentakisphosphates-atom2" order="1"/> <formula concise="H 7 C 6 P 5 O 21"/> 569.977 C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-]
<atom id="ZYMOSTEROL-atom1" elementType="C" x2="7821.0" y2="-1878.0"/> <atom id="ZYMOSTEROL-atom2" elementType="C" x2="8883.0" y2="-2834.0"/> <atom id="ZYMOSTEROL-atom3" elementType="C" x2="4806.0" y2="-4159.0"/> <atom id="ZYMOSTEROL-atom4" elementType="C" x2="2143.0" y2="-2062.0"/> <atom id="ZYMOSTEROL-atom5" elementType="C" x2="4404.0" y2="-3326.0"/> <atom id="ZYMOSTEROL-atom6" elementType="O" x2="0.0" y2="0.0"/> <atom id="ZYMOSTEROL-atom7" elementType="C" x2="7524.0" y2="-3276.0"/> <atom id="ZYMOSTEROL-atom8" elementType="C" x2="6717.0" y2="-3104.0"/> <atom id="ZYMOSTEROL-atom9" elementType="C" x2="3572.0" y2="-412.0"/> <atom id="ZYMOSTEROL-atom10" elementType="C" x2="2889.0" y2="-2506.0"/> <atom id="ZYMOSTEROL-atom11" elementType="C" x2="6165.0" y2="-3717.0"/> <atom id="ZYMOSTEROL-atom12" elementType="C" x2="2858.0" y2="0.0"/> <atom id="ZYMOSTEROL-atom13" elementType="C" x2="714.0" y2="-1238.0"/> <atom id="ZYMOSTEROL-atom14" elementType="C" x2="5102.0" y2="-1427.0"/> <atom id="ZYMOSTEROL-atom15" elementType="C" x2="5588.0" y2="-2094.0"/> <atom id="ZYMOSTEROL-atom16" elementType="C" x2="3603.0" y2="-2919.0"/> <atom id="ZYMOSTEROL-atom17" elementType="C" x2="1429.0" y2="-1650.0"/> <atom id="ZYMOSTEROL-atom18" elementType="C" x2="1429.0" y2="0.0"/> <atom id="ZYMOSTEROL-atom19" elementType="C" x2="8076.0" y2="-2662.0"/> <atom id="ZYMOSTEROL-atom20" elementType="C" x2="3603.0" y2="-1269.0"/> <atom id="ZYMOSTEROL-atom21" elementType="C" x2="2889.0" y2="-1681.0"/> <atom id="ZYMOSTEROL-atom22" elementType="C" x2="714.0" y2="-412.0"/> <atom id="ZYMOSTEROL-atom23" elementType="C" x2="5358.0" y2="-3546.0"/> <atom id="ZYMOSTEROL-atom24" elementType="C" x2="2143.0" y2="-412.0"/> <atom id="ZYMOSTEROL-atom25" elementType="C" x2="4318.0" y2="-1681.0"/> <atom id="ZYMOSTEROL-atom26" elementType="C" x2="5102.0" y2="-2761.0"/> <atom id="ZYMOSTEROL-atom27" elementType="C" x2="2143.0" y2="-1238.0"/> <atom id="ZYMOSTEROL-atom28" elementType="C" x2="4318.0" y2="-2506.0"/> <bond id="ZYMOSTEROL-bond1" atomRefs="ZYMOSTEROL-atom26 ZYMOSTEROL-atom28" order="1"/> <bond id="ZYMOSTEROL-bond2" atomRefs="ZYMOSTEROL-atom25 ZYMOSTEROL-atom28" order="1"/> <bond id="ZYMOSTEROL-bond3" atomRefs="ZYMOSTEROL-atom24 ZYMOSTEROL-atom27" order="1"/> <bond id="ZYMOSTEROL-bond4" atomRefs="ZYMOSTEROL-atom23 ZYMOSTEROL-atom26" order="1"/> <bond id="ZYMOSTEROL-bond5" atomRefs="ZYMOSTEROL-atom21 ZYMOSTEROL-atom27" order="1"/> <bond id="ZYMOSTEROL-bond6" atomRefs="ZYMOSTEROL-atom20 ZYMOSTEROL-atom25" order="1"/> <bond id="ZYMOSTEROL-bond7" atomRefs="ZYMOSTEROL-atom20 ZYMOSTEROL-atom21" order="2"/> <bond id="ZYMOSTEROL-bond8" atomRefs="ZYMOSTEROL-atom18 ZYMOSTEROL-atom24" order="1"/> <bond id="ZYMOSTEROL-bond9" atomRefs="ZYMOSTEROL-atom18 ZYMOSTEROL-atom22" order="1"/> <bond id="ZYMOSTEROL-bond10" atomRefs="ZYMOSTEROL-atom17 ZYMOSTEROL-atom27" order="1"/> <bond id="ZYMOSTEROL-bond11" atomRefs="ZYMOSTEROL-atom16 ZYMOSTEROL-atom28" order="1"/> <bond id="ZYMOSTEROL-bond12" atomRefs="ZYMOSTEROL-atom15 ZYMOSTEROL-atom26" order="1"/> <bond id="ZYMOSTEROL-bond13" atomRefs="ZYMOSTEROL-atom14 ZYMOSTEROL-atom25" order="1"/> <bond id="ZYMOSTEROL-bond14" atomRefs="ZYMOSTEROL-atom14 ZYMOSTEROL-atom15" order="1"/> <bond id="ZYMOSTEROL-bond15" atomRefs="ZYMOSTEROL-atom13 ZYMOSTEROL-atom22" order="1"/> <bond id="ZYMOSTEROL-bond16" atomRefs="ZYMOSTEROL-atom13 ZYMOSTEROL-atom17" order="1"/> <bond id="ZYMOSTEROL-bond17" atomRefs="ZYMOSTEROL-atom12 ZYMOSTEROL-atom24" order="1"/> <bond id="ZYMOSTEROL-bond18" atomRefs="ZYMOSTEROL-atom11 ZYMOSTEROL-atom23" order="1"/> <bond id="ZYMOSTEROL-bond19" atomRefs="ZYMOSTEROL-atom10 ZYMOSTEROL-atom21" order="1"/> <bond id="ZYMOSTEROL-bond20" atomRefs="ZYMOSTEROL-atom10 ZYMOSTEROL-atom16" order="1"/> <bond id="ZYMOSTEROL-bond21" atomRefs="ZYMOSTEROL-atom9 ZYMOSTEROL-atom20" order="1"/> <bond id="ZYMOSTEROL-bond22" atomRefs="ZYMOSTEROL-atom9 ZYMOSTEROL-atom12" order="1"/> <bond id="ZYMOSTEROL-bond23" atomRefs="ZYMOSTEROL-atom8 ZYMOSTEROL-atom11" order="1"/> <bond id="ZYMOSTEROL-bond24" atomRefs="ZYMOSTEROL-atom7 ZYMOSTEROL-atom19" order="2"/> <bond id="ZYMOSTEROL-bond25" atomRefs="ZYMOSTEROL-atom7 ZYMOSTEROL-atom8" order="1"/> <bond id="ZYMOSTEROL-bond26" atomRefs="ZYMOSTEROL-atom22 ZYMOSTEROL-atom6" order="1"/> <bond id="ZYMOSTEROL-bond27" atomRefs="ZYMOSTEROL-atom28 ZYMOSTEROL-atom5" order="1"/> <bond id="ZYMOSTEROL-bond28" atomRefs="ZYMOSTEROL-atom27 ZYMOSTEROL-atom4" order="1"/> <bond id="ZYMOSTEROL-bond29" atomRefs="ZYMOSTEROL-atom23 ZYMOSTEROL-atom3" order="1"/> <bond id="ZYMOSTEROL-bond30" atomRefs="ZYMOSTEROL-atom2 ZYMOSTEROL-atom19" order="1"/> <bond id="ZYMOSTEROL-bond31" atomRefs="ZYMOSTEROL-atom1 ZYMOSTEROL-atom19" order="1"/> <formula concise="H 44 O 1 C 27"/> 384.644 CC(C)=CCCC(C)C2(CCC1(C3(CCC4(CC(O)CCC(C)(C(CCC(C)12)=3)4))))
<atom id="DEOXYGUANOSINE-atom1" elementType="C" x2="391.0" y2="-5480.0"/> <atom id="DEOXYGUANOSINE-atom2" elementType="C" x2="16733.0" y2="-26811.0"/> <atom id="DEOXYGUANOSINE-atom3" elementType="C" x2="-13308.0" y2="-5382.0"/> <atom id="DEOXYGUANOSINE-atom4" elementType="C" x2="-19962.0" y2="-1565.0"/> <atom id="DEOXYGUANOSINE-atom5" elementType="N" x2="-26811.0" y2="-5382.0"/> <atom id="DEOXYGUANOSINE-atom6" elementType="C" x2="-13308.0" y2="-13210.0"/> <atom id="DEOXYGUANOSINE-atom7" elementType="C" x2="-26811.0" y2="-13014.0"/> <atom id="DEOXYGUANOSINE-atom8" elementType="O" x2="20451.0" y2="-34248.0"/> <atom id="DEOXYGUANOSINE-atom9" elementType="C" x2="8513.0" y2="-25539.0"/> <atom id="DEOXYGUANOSINE-atom10" elementType="N" x2="-34248.0" y2="-17026.0"/> <atom id="DEOXYGUANOSINE-atom11" elementType="N" x2="391.0" y2="-13210.0"/> <atom id="DEOXYGUANOSINE-atom12" elementType="O" x2="-19962.0" y2="6752.0"/> <atom id="DEOXYGUANOSINE-atom13" elementType="C" x2="20549.0" y2="-19081.0"/> <atom id="DEOXYGUANOSINE-atom14" elementType="O" x2="34150.0" y2="-23191.0"/> <atom id="DEOXYGUANOSINE-atom15" elementType="N" x2="-6360.0" y2="-1663.0"/> <atom id="DEOXYGUANOSINE-atom16" elementType="C" x2="7339.0" y2="-17124.0"/> <atom id="DEOXYGUANOSINE-atom17" elementType="N" x2="-20059.0" y2="-16928.0"/> <atom id="DEOXYGUANOSINE-atom18" elementType="C" x2="28573.0" y2="-17124.0"/> <atom id="DEOXYGUANOSINE-atom19" elementType="O" x2="14482.0" y2="-13601.0"/> <bond id="DEOXYGUANOSINE-bond1" atomRefs="DEOXYGUANOSINE-atom19 DEOXYGUANOSINE-atom16" order="1"/> <bond id="DEOXYGUANOSINE-bond2" atomRefs="DEOXYGUANOSINE-atom18 DEOXYGUANOSINE-atom13" order="1"/> <bond id="DEOXYGUANOSINE-bond3" atomRefs="DEOXYGUANOSINE-atom17 DEOXYGUANOSINE-atom7" order="2"/> <bond id="DEOXYGUANOSINE-bond4" atomRefs="DEOXYGUANOSINE-atom16 DEOXYGUANOSINE-atom11" order="1"/> <bond id="DEOXYGUANOSINE-bond5" atomRefs="DEOXYGUANOSINE-atom15 DEOXYGUANOSINE-atom1" order="2"/> <bond id="DEOXYGUANOSINE-bond6" atomRefs="DEOXYGUANOSINE-atom14 DEOXYGUANOSINE-atom18" order="1"/> <bond id="DEOXYGUANOSINE-bond7" atomRefs="DEOXYGUANOSINE-atom13 DEOXYGUANOSINE-atom19" order="1"/> <bond id="DEOXYGUANOSINE-bond8" atomRefs="DEOXYGUANOSINE-atom13 DEOXYGUANOSINE-atom2" order="1"/> <bond id="DEOXYGUANOSINE-bond9" atomRefs="DEOXYGUANOSINE-atom12 DEOXYGUANOSINE-atom4" order="2"/> <bond id="DEOXYGUANOSINE-bond10" atomRefs="DEOXYGUANOSINE-atom11 DEOXYGUANOSINE-atom6" order="1"/> <bond id="DEOXYGUANOSINE-bond11" atomRefs="DEOXYGUANOSINE-atom10 DEOXYGUANOSINE-atom7" order="1"/> <bond id="DEOXYGUANOSINE-bond12" atomRefs="DEOXYGUANOSINE-atom9 DEOXYGUANOSINE-atom16" order="1"/> <bond id="DEOXYGUANOSINE-bond13" atomRefs="DEOXYGUANOSINE-atom8 DEOXYGUANOSINE-atom2" order="1"/> <bond id="DEOXYGUANOSINE-bond14" atomRefs="DEOXYGUANOSINE-atom7 DEOXYGUANOSINE-atom5" order="1"/> <bond id="DEOXYGUANOSINE-bond15" atomRefs="DEOXYGUANOSINE-atom6 DEOXYGUANOSINE-atom17" order="1"/> <bond id="DEOXYGUANOSINE-bond16" atomRefs="DEOXYGUANOSINE-atom5 DEOXYGUANOSINE-atom4" order="1"/> <bond id="DEOXYGUANOSINE-bond17" atomRefs="DEOXYGUANOSINE-atom4 DEOXYGUANOSINE-atom3" order="1"/> <bond id="DEOXYGUANOSINE-bond18" atomRefs="DEOXYGUANOSINE-atom3 DEOXYGUANOSINE-atom15" order="1"/> <bond id="DEOXYGUANOSINE-bond19" atomRefs="DEOXYGUANOSINE-atom3 DEOXYGUANOSINE-atom6" order="2"/> <bond id="DEOXYGUANOSINE-bond20" atomRefs="DEOXYGUANOSINE-atom2 DEOXYGUANOSINE-atom9" order="1"/> <bond id="DEOXYGUANOSINE-bond21" atomRefs="DEOXYGUANOSINE-atom1 DEOXYGUANOSINE-atom11" order="1"/> <formula concise="H 13 O 4 N 5 C 10"/> 267.244 C1(N(C2(=C(N=1)C(NC(N)=N2)=O))C3(CC(O)C(O3)CO))
<cml> <molecule id="3-oxo-D5-steroids" title="a 3-oxo-delta5-steroid" formalCharge="0" dictRef="dict3-oxo-D5-steroids"> <atomArray> <atom id="3-oxo-D5-steroids-atom1" elementType="C" x2="3637.0" y2="-3500.0"/> <atom id="3-oxo-D5-steroids-atom2" elementType="C" x2="7275.0" y2="-5600.0"/> <atom id="3-oxo-D5-steroids-atom3" elementType="O" x2="0.0" y2="0.0"/> <atom id="3-oxo-D5-steroids-atom4" elementType="R" x2="9039.0" y2="-5964.0"/> <atom id="3-oxo-D5-steroids-atom5" elementType="C" x2="4850.0" y2="0.0"/> <atom id="3-oxo-D5-steroids-atom6" elementType="C" x2="6062.0" y2="-700.0"/> <atom id="3-oxo-D5-steroids-atom7" elementType="C" x2="1212.0" y2="-2100.0"/> <atom id="3-oxo-D5-steroids-atom8" elementType="C" x2="2425.0" y2="0.0"/> <atom id="3-oxo-D5-steroids-atom9" elementType="C" x2="9429.0" y2="-3500.0"/> <atom id="3-oxo-D5-steroids-atom10" elementType="C" x2="8606.0" y2="-2367.0"/> <atom id="3-oxo-D5-steroids-atom11" elementType="C" x2="4850.0" y2="-4200.0"/> <atom id="3-oxo-D5-steroids-atom12" elementType="C" x2="2425.0" y2="-2800.0"/> <atom id="3-oxo-D5-steroids-atom13" elementType="C" x2="6062.0" y2="-4900.0"/> <atom id="3-oxo-D5-steroids-atom14" elementType="C" x2="1212.0" y2="-700.0"/> <atom id="3-oxo-D5-steroids-atom15" elementType="C" x2="3637.0" y2="-700.0"/> <atom id="3-oxo-D5-steroids-atom16" elementType="C" x2="8606.0" y2="-4633.0"/> <atom id="3-oxo-D5-steroids-atom17" elementType="C" x2="6062.0" y2="-2100.0"/> <atom id="3-oxo-D5-steroids-atom18" elementType="C" x2="4850.0" y2="-2800.0"/> <atom id="3-oxo-D5-steroids-atom19" elementType="C" x2="7275.0" y2="-2800.0"/> <atom id="3-oxo-D5-steroids-atom20" elementType="C" x2="3637.0" y2="-2100.0"/> <atom id="3-oxo-D5-steroids-atom21" elementType="C" x2="7275.0" y2="-4200.0"/> </atomArray> <bondArray> <bond id="3-oxo-D5-steroids-bond1" atomRefs="3-oxo-D5-steroids-atom19 3-oxo-D5-steroids-atom21" order="1"/> <bond id="3-oxo-D5-steroids-bond2" atomRefs="3-oxo-D5-steroids-atom18 3-oxo-D5-steroids-atom20" order="1"/> <bond id="3-oxo-D5-steroids-bond3" atomRefs="3-oxo-D5-steroids-atom17 3-oxo-D5-steroids-atom19" order="1"/> <bond id="3-oxo-D5-steroids-bond4" atomRefs="3-oxo-D5-steroids-atom17 3-oxo-D5-steroids-atom18" order="1"/> <bond id="3-oxo-D5-steroids-bond5" atomRefs="3-oxo-D5-steroids-atom16 3-oxo-D5-steroids-atom21" order="1"/> <bond id="3-oxo-D5-steroids-bond6" atomRefs="3-oxo-D5-steroids-atom15 3-oxo-D5-steroids-atom20" order="1"/> <bond id="3-oxo-D5-steroids-bond7" atomRefs="3-oxo-D5-steroids-atom13 3-oxo-D5-steroids-atom21" order="1"/> <bond id="3-oxo-D5-steroids-bond8" atomRefs="3-oxo-D5-steroids-atom12 3-oxo-D5-steroids-atom20" order="1"/> <bond id="3-oxo-D5-steroids-bond9" atomRefs="3-oxo-D5-steroids-atom11 3-oxo-D5-steroids-atom18" order="1"/> <bond id="3-oxo-D5-steroids-bond10" atomRefs="3-oxo-D5-steroids-atom11 3-oxo-D5-steroids-atom13" order="1"/> <bond id="3-oxo-D5-steroids-bond11" atomRefs="3-oxo-D5-steroids-atom10 3-oxo-D5-steroids-atom19" order="1"/> <bond id="3-oxo-D5-steroids-bond12" atomRefs="3-oxo-D5-steroids-atom9 3-oxo-D5-steroids-atom16" order="1"/> <bond id="3-oxo-D5-steroids-bond13" atomRefs="3-oxo-D5-steroids-atom9 3-oxo-D5-steroids-atom10" order="1"/> <bond id="3-oxo-D5-steroids-bond14" atomRefs="3-oxo-D5-steroids-atom8 3-oxo-D5-steroids-atom15" order="1"/> <bond id="3-oxo-D5-steroids-bond15" atomRefs="3-oxo-D5-steroids-atom8 3-oxo-D5-steroids-atom14" order="1"/> <bond id="3-oxo-D5-steroids-bond16" atomRefs="3-oxo-D5-steroids-atom7 3-oxo-D5-steroids-atom14" order="1"/> <bond id="3-oxo-D5-steroids-bond17" atomRefs="3-oxo-D5-steroids-atom7 3-oxo-D5-steroids-atom12" order="1"/> <bond id="3-oxo-D5-steroids-bond18" atomRefs="3-oxo-D5-steroids-atom6 3-oxo-D5-steroids-atom17" order="1"/> <bond id="3-oxo-D5-steroids-bond19" atomRefs="3-oxo-D5-steroids-atom5 3-oxo-D5-steroids-atom15" order="2"/> <bond id="3-oxo-D5-steroids-bond20" atomRefs="3-oxo-D5-steroids-atom5 3-oxo-D5-steroids-atom6" order="1"/> <bond id="3-oxo-D5-steroids-bond21" atomRefs="3-oxo-D5-steroids-atom4 3-oxo-D5-steroids-atom16" order="1"/> <bond id="3-oxo-D5-steroids-bond22" atomRefs="3-oxo-D5-steroids-atom3 3-oxo-D5-steroids-atom14" order="2"/> <bond id="3-oxo-D5-steroids-bond23" atomRefs="3-oxo-D5-steroids-atom2 3-oxo-D5-steroids-atom21" order="1"/> <bond id="3-oxo-D5-steroids-bond24" atomRefs="3-oxo-D5-steroids-atom1 3-oxo-D5-steroids-atom20" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC34(CCC(=O)CC(=CCC1(C(CCC2(C)(C([R])CCC12))3))4)</string> </molecule> </cml>
<cml> <molecule id="CPD-502" title="ceramide 1-phosphate" formalCharge="-2" dictRef="dictCPD-502"> <atomArray> <atom id="CPD-502-atom1" elementType="C" x2="-17340.0" y2="7830.0"/> <atom id="CPD-502-atom2" elementType="C" x2="-10181.0" y2="11955.0"/> <atom id="CPD-502-atom3" elementType="C" x2="-3040.0" y2="7822.0"/> <atom id="CPD-502-atom4" elementType="C" x2="4109.0" y2="11941.0"/> <atom id="CPD-502-atom5" elementType="C" x2="11249.0" y2="7808.0"/> <atom id="CPD-502-atom6" elementType="C" x2="18399.0" y2="11925.0"/> <atom id="CPD-502-atom7" elementType="C" x2="25539.0" y2="7793.0"/> <atom id="CPD-502-atom8" elementType="C" x2="32688.0" y2="11910.0"/> <atom id="CPD-502-atom9" elementType="C" x2="39828.0" y2="7777.0"/> <atom id="CPD-502-atom10" elementType="C" x2="46977.0" y2="11894.0"/> <atom id="CPD-502-atom11" elementType="C" x2="54119.0" y2="7762.0"/> <atom id="CPD-502-atom12" elementType="C" x2="61268.0" y2="11879.0"/> <atom id="CPD-502-atom13" elementType="C" x2="68408.0" y2="7746.0"/> <atom id="CPD-502-atom14" elementType="C" x2="82318.0" y2="24659.0"/> <atom id="CPD-502-atom15" elementType="O" x2="89462.0" y2="20534.0"/> <atom id="CPD-502-atom16" elementType="C" x2="75172.0" y2="20534.0"/> <atom id="CPD-502-atom17" elementType="C" x2="82318.0" y2="32909.0"/> <atom id="CPD-502-atom18" elementType="N" x2="72284.0" y2="37722.0"/> <atom id="CPD-502-atom19" elementType="C" x2="65140.0" y2="33597.0"/> <atom id="CPD-502-atom20" elementType="O" x2="65140.0" y2="25347.0"/> <atom id="CPD-502-atom21" elementType="R" x2="57995.0" y2="37722.0"/> <atom id="CPD-502-atom22" elementType="C" x2="75163.0" y2="12284.0"/> <atom id="CPD-502-atom23" elementType="C" x2="89462.0" y2="37034.0"/> <atom id="CPD-502-atom24" elementType="O" x2="89462.0" y2="45284.0"/> <atom id="CPD-502-atom25" elementType="P" x2="89423.0" y2="53488.0"/> <atom id="CPD-502-atom26" elementType="O" x2="89423.0" y2="61738.0"/> <atom id="CPD-502-atom27" elementType="O" x2="81173.0" y2="53469.0" formalCharge="-1"/> <atom id="CPD-502-atom28" elementType="O" x2="97673.0" y2="53463.0" formalCharge="-1"/> </atomArray> <bondArray> <bond id="CPD-502-bond1" atomRefs="CPD-502-atom13 CPD-502-atom22" order="1"/> <bond id="CPD-502-bond2" atomRefs="CPD-502-atom25 CPD-502-atom28" order="1"/> <bond id="CPD-502-bond3" atomRefs="CPD-502-atom25 CPD-502-atom27" order="1"/> <bond id="CPD-502-bond4" atomRefs="CPD-502-atom25 CPD-502-atom26" order="2"/> <bond id="CPD-502-bond5" atomRefs="CPD-502-atom24 CPD-502-atom25" order="1"/> <bond id="CPD-502-bond6" atomRefs="CPD-502-atom23 CPD-502-atom24" order="1"/> <bond id="CPD-502-bond7" atomRefs="CPD-502-atom17 CPD-502-atom23" order="1"/> <bond id="CPD-502-bond8" atomRefs="CPD-502-atom16 CPD-502-atom22" order="2"/> <bond id="CPD-502-bond9" atomRefs="CPD-502-atom19 CPD-502-atom21" order="1"/> <bond id="CPD-502-bond10" atomRefs="CPD-502-atom19 CPD-502-atom20" order="2"/> <bond id="CPD-502-bond11" atomRefs="CPD-502-atom18 CPD-502-atom19" order="1"/> <bond id="CPD-502-bond12" atomRefs="CPD-502-atom17 CPD-502-atom18" order="1"/> <bond id="CPD-502-bond13" atomRefs="CPD-502-atom14 CPD-502-atom17" order="1"/> <bond id="CPD-502-bond14" atomRefs="CPD-502-atom14 CPD-502-atom16" order="1"/> <bond id="CPD-502-bond15" atomRefs="CPD-502-atom14 CPD-502-atom15" order="1"/> <bond id="CPD-502-bond16" atomRefs="CPD-502-atom1 CPD-502-atom2" order="1"/> <bond id="CPD-502-bond17" atomRefs="CPD-502-atom12 CPD-502-atom13" order="1"/> <bond id="CPD-502-bond18" atomRefs="CPD-502-atom11 CPD-502-atom12" order="1"/> <bond id="CPD-502-bond19" atomRefs="CPD-502-atom10 CPD-502-atom11" order="1"/> <bond id="CPD-502-bond20" atomRefs="CPD-502-atom9 CPD-502-atom10" order="1"/> <bond id="CPD-502-bond21" atomRefs="CPD-502-atom8 CPD-502-atom9" order="1"/> <bond id="CPD-502-bond22" atomRefs="CPD-502-atom7 CPD-502-atom8" order="1"/> <bond id="CPD-502-bond23" atomRefs="CPD-502-atom6 CPD-502-atom7" order="1"/> <bond id="CPD-502-bond24" atomRefs="CPD-502-atom5 CPD-502-atom6" order="1"/> <bond id="CPD-502-bond25" atomRefs="CPD-502-atom4 CPD-502-atom5" order="1"/> <bond id="CPD-502-bond26" atomRefs="CPD-502-atom3 CPD-502-atom4" order="1"/> <bond id="CPD-502-bond27" atomRefs="CPD-502-atom2 CPD-502-atom3" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC=CC(O)C(NC(=O)[R])COP(=O)([O-])[O-]</string> </molecule> </cml>
<atom id="AMINO-PARATHION-atom1" elementType="C" x2="3744.0" y2="-1426.0"/> <atom id="AMINO-PARATHION-atom2" elementType="C" x2="3328.0" y2="-2141.0"/> <atom id="AMINO-PARATHION-atom3" elementType="C" x2="3738.0" y2="-2857.0"/> <atom id="AMINO-PARATHION-atom4" elementType="C" x2="4566.0" y2="-2860.0"/> <atom id="AMINO-PARATHION-atom5" elementType="C" x2="4980.0" y2="-2140.0"/> <atom id="AMINO-PARATHION-atom6" elementType="C" x2="4567.0" y2="-1427.0"/> <atom id="AMINO-PARATHION-atom7" elementType="O" x2="5804.0" y2="-2139.0"/> <atom id="AMINO-PARATHION-atom8" elementType="P" x2="6217.0" y2="-2853.0"/> <atom id="AMINO-PARATHION-atom9" elementType="O" x2="6799.0" y2="-2262.0"/> <atom id="AMINO-PARATHION-atom10" elementType="O" x2="6799.0" y2="-3433.0"/> <atom id="AMINO-PARATHION-atom11" elementType="S" x2="5624.0" y2="-3426.0"/> <atom id="AMINO-PARATHION-atom12" elementType="C" x2="7597.0" y2="-2470.0"/> <atom id="AMINO-PARATHION-atom13" elementType="C" x2="8177.0" y2="-1882.0"/> <atom id="AMINO-PARATHION-atom14" elementType="C" x2="6586.0" y2="-4230.0"/> <atom id="AMINO-PARATHION-atom15" elementType="C" x2="7378.0" y2="-4442.0"/> <atom id="AMINO-PARATHION-atom16" elementType="N" x2="2502.0" y2="-2139.0"/> <bond id="AMINO-PARATHION-bond1" atomRefs="AMINO-PARATHION-atom2 AMINO-PARATHION-atom16" order="1"/> <bond id="AMINO-PARATHION-bond2" atomRefs="AMINO-PARATHION-atom14 AMINO-PARATHION-atom15" order="1"/> <bond id="AMINO-PARATHION-bond3" atomRefs="AMINO-PARATHION-atom5 AMINO-PARATHION-atom7" order="1"/> <bond id="AMINO-PARATHION-bond4" atomRefs="AMINO-PARATHION-atom10 AMINO-PARATHION-atom14" order="1"/> <bond id="AMINO-PARATHION-bond5" atomRefs="AMINO-PARATHION-atom4 AMINO-PARATHION-atom3" order="2"/> <bond id="AMINO-PARATHION-bond6" atomRefs="AMINO-PARATHION-atom12 AMINO-PARATHION-atom13" order="1"/> <bond id="AMINO-PARATHION-bond7" atomRefs="AMINO-PARATHION-atom9 AMINO-PARATHION-atom12" order="1"/> <bond id="AMINO-PARATHION-bond8" atomRefs="AMINO-PARATHION-atom2 AMINO-PARATHION-atom1" order="2"/> <bond id="AMINO-PARATHION-bond9" atomRefs="AMINO-PARATHION-atom8 AMINO-PARATHION-atom11" order="2"/> <bond id="AMINO-PARATHION-bond10" atomRefs="AMINO-PARATHION-atom1 AMINO-PARATHION-atom6" order="1"/> <bond id="AMINO-PARATHION-bond11" atomRefs="AMINO-PARATHION-atom6 AMINO-PARATHION-atom5" order="2"/> <bond id="AMINO-PARATHION-bond12" atomRefs="AMINO-PARATHION-atom8 AMINO-PARATHION-atom10" order="1"/> <bond id="AMINO-PARATHION-bond13" atomRefs="AMINO-PARATHION-atom3 AMINO-PARATHION-atom2" order="1"/> <bond id="AMINO-PARATHION-bond14" atomRefs="AMINO-PARATHION-atom8 AMINO-PARATHION-atom9" order="1"/> <bond id="AMINO-PARATHION-bond15" atomRefs="AMINO-PARATHION-atom5 AMINO-PARATHION-atom4" order="1"/> <bond id="AMINO-PARATHION-bond16" atomRefs="AMINO-PARATHION-atom7 AMINO-PARATHION-atom8" order="1"/> <formula concise="H 16 N 1 S 1 P 1 O 3 C 10"/> 261.275 CCOP(OC1(C=CC(=CC=1)N))(OCC)=S
<cml> <molecule id="ADP-SUGARS" title="an ADP-sugar" formalCharge="-2" dictRef="dictADP-SUGARS"> <atomArray> <atom id="ADP-SUGARS-atom1" elementType="O" x2="91340.0" y2="115450.0"/> <atom id="ADP-SUGARS-atom2" elementType="C" x2="24600.0" y2="163940.0"/> <atom id="ADP-SUGARS-atom3" elementType="C" x2="50090.0" y2="242400.0"/> <atom id="ADP-SUGARS-atom4" elementType="C" x2="132590.0" y2="242400.0"/> <atom id="ADP-SUGARS-atom5" elementType="C" x2="158080.0" y2="163940.0"/> <atom id="ADP-SUGARS-atom6" elementType="C" x2="73660.0" y2="-120810.0"/> <atom id="ADP-SUGARS-atom7" elementType="N" x2="2210.0" y2="-79550.0"/> <atom id="ADP-SUGARS-atom8" elementType="C" x2="2210.0" y2="2950.0"/> <atom id="ADP-SUGARS-atom9" elementType="N" x2="73660.0" y2="44200.0"/> <atom id="ADP-SUGARS-atom10" elementType="C" x2="145110.0" y2="2950.0"/> <atom id="ADP-SUGARS-atom11" elementType="C" x2="145110.0" y2="-79550.0"/> <atom id="ADP-SUGARS-atom12" elementType="N" x2="223570.0" y2="-105050.0"/> <atom id="ADP-SUGARS-atom13" elementType="N" x2="223570.0" y2="28440.0"/> <atom id="ADP-SUGARS-atom14" elementType="C" x2="272060.0" y2="-38300.0"/> <atom id="ADP-SUGARS-atom15" elementType="N" x2="73660.0" y2="-203310.0"/> <atom id="ADP-SUGARS-atom16" elementType="O" x2="190930.0" y2="300730.0"/> <atom id="ADP-SUGARS-atom17" elementType="O" x2="-8250.0" y2="300730.0"/> <atom id="ADP-SUGARS-atom18" elementType="C" x2="-55090.0" y2="142590.0"/> <atom id="ADP-SUGARS-atom19" elementType="O" x2="-137590.0" y2="142590.0"/> <atom id="ADP-SUGARS-atom20" elementType="P" x2="-220090.0" y2="142590.0"/> <atom id="ADP-SUGARS-atom21" elementType="O" x2="-302590.0" y2="142590.0"/> <atom id="ADP-SUGARS-atom22" elementType="O" x2="-220090.0" y2="60090.0"/> <atom id="ADP-SUGARS-atom23" elementType="O" x2="-220090.0" y2="225090.0" formalCharge="-1"/> <atom id="ADP-SUGARS-atom24" elementType="P" x2="-385090.0" y2="142590.0"/> <atom id="ADP-SUGARS-atom25" elementType="O" x2="-385090.0" y2="60090.0"/> <atom id="ADP-SUGARS-atom26" elementType="O" x2="-467590.0" y2="142590.0"/> <atom id="ADP-SUGARS-atom27" elementType="O" x2="-385090.0" y2="225090.0" formalCharge="-1"/> <atom id="ADP-SUGARS-atom28" elementType="R1" x2="-550090.0" y2="142590.0"/> </atomArray> <bondArray> <bond id="ADP-SUGARS-bond1" atomRefs="ADP-SUGARS-atom1 ADP-SUGARS-atom2" order="1"/> <bond id="ADP-SUGARS-bond2" atomRefs="ADP-SUGARS-atom2 ADP-SUGARS-atom3" order="1"/> <bond id="ADP-SUGARS-bond3" atomRefs="ADP-SUGARS-atom3 ADP-SUGARS-atom4" order="1"/> <bond id="ADP-SUGARS-bond4" atomRefs="ADP-SUGARS-atom4 ADP-SUGARS-atom5" order="1"/> <bond id="ADP-SUGARS-bond5" atomRefs="ADP-SUGARS-atom1 ADP-SUGARS-atom5" order="1"/> <bond id="ADP-SUGARS-bond6" atomRefs="ADP-SUGARS-atom6 ADP-SUGARS-atom7" order="2"/> <bond id="ADP-SUGARS-bond7" atomRefs="ADP-SUGARS-atom7 ADP-SUGARS-atom8" order="1"/> <bond id="ADP-SUGARS-bond8" atomRefs="ADP-SUGARS-atom8 ADP-SUGARS-atom9" order="2"/> <bond id="ADP-SUGARS-bond9" atomRefs="ADP-SUGARS-atom9 ADP-SUGARS-atom10" order="1"/> <bond id="ADP-SUGARS-bond10" atomRefs="ADP-SUGARS-atom6 ADP-SUGARS-atom11" order="1"/> <bond id="ADP-SUGARS-bond11" atomRefs="ADP-SUGARS-atom12 ADP-SUGARS-atom11" order="1"/> <bond id="ADP-SUGARS-bond12" atomRefs="ADP-SUGARS-atom11 ADP-SUGARS-atom10" order="2"/> <bond id="ADP-SUGARS-bond13" atomRefs="ADP-SUGARS-atom10 ADP-SUGARS-atom13" order="1"/> <bond id="ADP-SUGARS-bond14" atomRefs="ADP-SUGARS-atom13 ADP-SUGARS-atom14" order="1"/> <bond id="ADP-SUGARS-bond15" atomRefs="ADP-SUGARS-atom12 ADP-SUGARS-atom14" order="2"/> <bond id="ADP-SUGARS-bond16" atomRefs="ADP-SUGARS-atom6 ADP-SUGARS-atom15" order="1"/> <bond id="ADP-SUGARS-bond17" atomRefs="ADP-SUGARS-atom5 ADP-SUGARS-atom13" order="1"/> <bond id="ADP-SUGARS-bond18" atomRefs="ADP-SUGARS-atom4 ADP-SUGARS-atom16" order="1"/> <bond id="ADP-SUGARS-bond19" atomRefs="ADP-SUGARS-atom3 ADP-SUGARS-atom17" order="1"/> <bond id="ADP-SUGARS-bond20" atomRefs="ADP-SUGARS-atom2 ADP-SUGARS-atom18" order="1"/> <bond id="ADP-SUGARS-bond21" atomRefs="ADP-SUGARS-atom18 ADP-SUGARS-atom19" order="1"/> <bond id="ADP-SUGARS-bond22" atomRefs="ADP-SUGARS-atom19 ADP-SUGARS-atom20" order="1"/> <bond id="ADP-SUGARS-bond23" atomRefs="ADP-SUGARS-atom20 ADP-SUGARS-atom21" order="1"/> <bond id="ADP-SUGARS-bond24" atomRefs="ADP-SUGARS-atom20 ADP-SUGARS-atom22" order="2"/> <bond id="ADP-SUGARS-bond25" atomRefs="ADP-SUGARS-atom20 ADP-SUGARS-atom23" order="1"/> <bond id="ADP-SUGARS-bond26" atomRefs="ADP-SUGARS-atom21 ADP-SUGARS-atom24" order="1"/> <bond id="ADP-SUGARS-bond27" atomRefs="ADP-SUGARS-atom24 ADP-SUGARS-atom25" order="2"/> <bond id="ADP-SUGARS-bond28" atomRefs="ADP-SUGARS-atom24 ADP-SUGARS-atom26" order="1"/> <bond id="ADP-SUGARS-bond29" atomRefs="ADP-SUGARS-atom24 ADP-SUGARS-atom27" order="1"/> <bond id="ADP-SUGARS-bond30" atomRefs="ADP-SUGARS-atom26 ADP-SUGARS-atom28" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C3(N)(C2(=C(N(C1(OC(COP([O-])(=O)OP([O-])(O[R1])=O)C(O)C(O)1))C=N2)N=CN=3))</string> </molecule> </cml>
<atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom1" elementType="C" x2="2167900.0" y2="-2472100.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom2" elementType="C" x2="4287000.0" y2="-3710000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom3" elementType="O" x2="0.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom4" elementType="O" x2="4287000.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom5" elementType="O" x2="3522000.0" y2="-4120300.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom6" elementType="C" x2="714000.0" y2="-1647000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom7" elementType="C" x2="1429000.0" y2="-2060000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom8" elementType="C" x2="5556000.0" y2="-2472000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom9" elementType="C" x2="5071000.0" y2="-1805000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom10" elementType="C" x2="1429000.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom11" elementType="C" x2="2858000.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom12" elementType="C" x2="2858000.0" y2="-2885000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom13" elementType="C" x2="714000.0" y2="-822000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom14" elementType="C" x2="3572000.0" y2="-822000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom15" elementType="C" x2="3572000.0" y2="-3297000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom16" elementType="C" x2="2143000.0" y2="-822000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom17" elementType="C" x2="5071000.0" y2="-3140000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom18" elementType="C" x2="4287000.0" y2="-2060000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom19" elementType="C" x2="2858000.0" y2="-2060000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom20" elementType="C" x2="2143000.0" y2="-1647000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom21" elementType="C" x2="3572000.0" y2="-1647000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom22" elementType="C" x2="4287000.0" y2="-2885000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom23" elementType="H" x2="2143300.0" y2="3000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom24" elementType="H" x2="2857700.0" y2="-1235000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom25" elementType="H" x2="3572300.0" y2="-2472000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom26" elementType="H" x2="4373200.0" y2="-1239500.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom27" elementType="C" x2="5325900.0" y2="-3924600.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom28" elementType="C" x2="6040400.0" y2="-4337100.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom29" elementType="C" x2="6754900.0" y2="-3924600.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom30" elementType="C" x2="7469400.0" y2="-4337100.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom31" elementType="C" x2="8183800.0" y2="-3924600.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom32" elementType="C" x2="8898300.0" y2="-4337100.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom33" elementType="O" x2="9612800.0" y2="-3924600.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom34" elementType="C" x2="8183800.0" y2="-3099600.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom35" elementType="C" x2="4684800.0" y2="-4443800.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom36" elementType="H" x2="5867900.0" y2="-3353600.0"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond1" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom21 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom19" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond2" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom19 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom20" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond3" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom22 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom18" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond4" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom18 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom21" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond5" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom17 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom22" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond6" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom20 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom16" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond7" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom22 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom15" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond8" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom21 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom14" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond9" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom19 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom12" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond10" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom15 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom12" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond11" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom16 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom11" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond12" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom14 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom11" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond13" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom16 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom10" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond14" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom13 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom10" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond15" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom18 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom9" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond16" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom17 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom8" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond17" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom8 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom9" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond18" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom20 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom7" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond19" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom13 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom6" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond20" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom6 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom7" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond21" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom15 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom5" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond22" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom14 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom4" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond23" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom13 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom3" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond24" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom22 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom2" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond25" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom20 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom1" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond26" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom16 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom23" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond27" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom19 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom24" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond28" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom21 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom25" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond29" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom18 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom26" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond30" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom17 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom27" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond31" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom27 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom28" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond32" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom28 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom29" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond33" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom29 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom30" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond34" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom30 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom31" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond35" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom31 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom32" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond36" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom32 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom33" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond37" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom31 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom34" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond38" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom27 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom35" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-bond39" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom17 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL-atom36" order="1"/> <formula concise="H 48 O 4 C 27"/> 436.674 CC14(CCC(O)C[CH](CC(O)[CH]2([CH]3(CC[CH](C(C)CCCC(C)CO)C(C)(C(O)C[CH]12)3)))4)
<cml> <molecule id="GALACTOSYLCERAMIDE-SULFATE" title="a cerebroside 3-sulfate" formalCharge="0" dictRef="dictGALACTOSYLCERAMIDE-SULFATE"> <atomArray> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom1" elementType="C" x2="27811.0" y2="-7333.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom2" elementType="O" x2="10889.0" y2="-5621.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom3" elementType="O" x2="2193.0" y2="-1400.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom4" elementType="O" x2="4993.0" y2="-1400.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom5" elementType="O" x2="0.0" y2="-6228.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom6" elementType="O" x2="9622.0" y2="-9115.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom7" elementType="O" x2="1168.0" y2="-4200.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom8" elementType="O" x2="6018.0" y2="-4200.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom9" elementType="O" x2="3593.0" y2="0.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom10" elementType="R" x2="9695.0" y2="-3512.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom11" elementType="C" x2="12139.0" y2="-7666.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom12" elementType="C" x2="10881.0" y2="-7052.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom13" elementType="C" x2="26624.0" y2="-8074.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom14" elementType="C" x2="13387.0" y2="-7030.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom15" elementType="C" x2="1168.0" y2="-7000.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom16" elementType="C" x2="25482.0" y2="-7264.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom17" elementType="C" x2="14561.0" y2="-7794.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom18" elementType="C" x2="24255.0" y2="-7939.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom19" elementType="C" x2="15785.0" y2="-7115.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom20" elementType="C" x2="23021.0" y2="-7278.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom21" elementType="C" x2="17002.0" y2="-7807.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom22" elementType="C" x2="21754.0" y2="-7872.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom23" elementType="C" x2="18145.0" y2="-6999.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom24" elementType="C" x2="20560.0" y2="-7140.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom25" elementType="C" x2="19311.0" y2="-7773.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom26" elementType="C" x2="7229.0" y2="-7702.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom27" elementType="N" x2="8466.0" y2="-5605.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom28" elementType="O" x2="6018.0" y2="-7000.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom29" elementType="O" x2="3593.0" y2="-7000.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom30" elementType="O" x2="3593.0" y2="-2800.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom31" elementType="C" x2="9682.0" y2="-4912.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom32" elementType="C" x2="9649.0" y2="-7716.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom33" elementType="C" x2="2380.0" y2="-4900.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom34" elementType="C" x2="4805.0" y2="-4900.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom35" elementType="C" x2="8443.0" y2="-7004.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom36" elementType="C" x2="2380.0" y2="-6300.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom37" elementType="C" x2="4805.0" y2="-6300.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom38" elementType="C" x2="3593.0" y2="-4200.0"/> <atom id="GALACTOSYLCERAMIDE-SULFATE-atom39" elementType="S" x2="3593.0" y2="-1400.0"/> </atomArray> <bondArray> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond1" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom34 GALACTOSYLCERAMIDE-SULFATE-atom38" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond2" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom34 GALACTOSYLCERAMIDE-SULFATE-atom37" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond3" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom33 GALACTOSYLCERAMIDE-SULFATE-atom38" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond4" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom33 GALACTOSYLCERAMIDE-SULFATE-atom36" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond5" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom32 GALACTOSYLCERAMIDE-SULFATE-atom35" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond6" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom30 GALACTOSYLCERAMIDE-SULFATE-atom39" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond7" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom38 GALACTOSYLCERAMIDE-SULFATE-atom30" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond8" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom29 GALACTOSYLCERAMIDE-SULFATE-atom37" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond9" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom29 GALACTOSYLCERAMIDE-SULFATE-atom36" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond10" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom37 GALACTOSYLCERAMIDE-SULFATE-atom28" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond11" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom27 GALACTOSYLCERAMIDE-SULFATE-atom35" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond12" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom27 GALACTOSYLCERAMIDE-SULFATE-atom31" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond13" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom26 GALACTOSYLCERAMIDE-SULFATE-atom35" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond14" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom26 GALACTOSYLCERAMIDE-SULFATE-atom28" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond15" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom24 GALACTOSYLCERAMIDE-SULFATE-atom25" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond16" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom23 GALACTOSYLCERAMIDE-SULFATE-atom25" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond17" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom22 GALACTOSYLCERAMIDE-SULFATE-atom24" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond18" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom21 GALACTOSYLCERAMIDE-SULFATE-atom23" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond19" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom20 GALACTOSYLCERAMIDE-SULFATE-atom22" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond20" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom19 GALACTOSYLCERAMIDE-SULFATE-atom21" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond21" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom18 GALACTOSYLCERAMIDE-SULFATE-atom20" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond22" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom17 GALACTOSYLCERAMIDE-SULFATE-atom19" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond23" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom16 GALACTOSYLCERAMIDE-SULFATE-atom18" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond24" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom36 GALACTOSYLCERAMIDE-SULFATE-atom15" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond25" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom14 GALACTOSYLCERAMIDE-SULFATE-atom17" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond26" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom13 GALACTOSYLCERAMIDE-SULFATE-atom16" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond27" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom12 GALACTOSYLCERAMIDE-SULFATE-atom32" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond28" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom11 GALACTOSYLCERAMIDE-SULFATE-atom14" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond29" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom11 GALACTOSYLCERAMIDE-SULFATE-atom12" order="2"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond30" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom10 GALACTOSYLCERAMIDE-SULFATE-atom31" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond31" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom9 GALACTOSYLCERAMIDE-SULFATE-atom39" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond32" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom34 GALACTOSYLCERAMIDE-SULFATE-atom8" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond33" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom33 GALACTOSYLCERAMIDE-SULFATE-atom7" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond34" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom6 GALACTOSYLCERAMIDE-SULFATE-atom32" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond35" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom5 GALACTOSYLCERAMIDE-SULFATE-atom15" order="1"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond36" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom4 GALACTOSYLCERAMIDE-SULFATE-atom39" order="2"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond37" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom3 GALACTOSYLCERAMIDE-SULFATE-atom39" order="2"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond38" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom2 GALACTOSYLCERAMIDE-SULFATE-atom31" order="2"/> <bond id="GALACTOSYLCERAMIDE-SULFATE-bond39" atomRefs="GALACTOSYLCERAMIDE-SULFATE-atom1 GALACTOSYLCERAMIDE-SULFATE-atom13" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC=CC(O)C(COC1(OC(CO)C(O)C(OS(=O)(=O)O)C(O)1))NC(=O)[R]</string> </molecule> </cml>
<cml> <molecule id="All-trans-Retinyl-Esters" title="an all-trans-retinyl ester" formalCharge="0" dictRef="dictAll-trans-Retinyl-Esters"> <atomArray> <atom id="All-trans-Retinyl-Esters-atom1" elementType="C" x2="-126490.0" y2="87080.0"/> <atom id="All-trans-Retinyl-Esters-atom2" elementType="C" x2="-126490.0" y2="170510.0"/> <atom id="All-trans-Retinyl-Esters-atom3" elementType="C" x2="-55040.0" y2="212670.0"/> <atom id="All-trans-Retinyl-Esters-atom4" elementType="C" x2="17310.0" y2="170510.0"/> <atom id="All-trans-Retinyl-Esters-atom5" elementType="C" x2="17310.0" y2="87080.0"/> <atom id="All-trans-Retinyl-Esters-atom6" elementType="C" x2="-55040.0" y2="45840.0"/> <atom id="All-trans-Retinyl-Esters-atom7" elementType="C" x2="88840.0" y2="211610.0"/> <atom id="All-trans-Retinyl-Esters-atom8" elementType="C" x2="-730.0" y2="-20610.0"/> <atom id="All-trans-Retinyl-Esters-atom9" elementType="C" x2="-96590.0" y2="-25430.0"/> <atom id="All-trans-Retinyl-Esters-atom10" elementType="C" x2="88650.0" y2="45640.0"/> <atom id="All-trans-Retinyl-Esters-atom11" elementType="C" x2="160210.0" y2="86700.0"/> <atom id="All-trans-Retinyl-Esters-atom12" elementType="C" x2="231540.0" y2="45250.0"/> <atom id="All-trans-Retinyl-Esters-atom13" elementType="C" x2="303100.0" y2="86300.0"/> <atom id="All-trans-Retinyl-Esters-atom14" elementType="C" x2="374430.0" y2="44860.0"/> <atom id="All-trans-Retinyl-Esters-atom15" elementType="C" x2="445980.0" y2="85910.0"/> <atom id="All-trans-Retinyl-Esters-atom16" elementType="C" x2="517320.0" y2="44460.0"/> <atom id="All-trans-Retinyl-Esters-atom17" elementType="C" x2="231310.0" y2="-37240.0"/> <atom id="All-trans-Retinyl-Esters-atom18" elementType="C" x2="517100.0" y2="-38040.0"/> <atom id="All-trans-Retinyl-Esters-atom19" elementType="C" x2="588870.0" y2="85510.0"/> <atom id="All-trans-Retinyl-Esters-atom20" elementType="C" x2="660200.0" y2="44060.0"/> <atom id="All-trans-Retinyl-Esters-atom21" elementType="O" x2="731770.0" y2="85130.0"/> <atom id="All-trans-Retinyl-Esters-atom22" elementType="C" x2="803100.0" y2="43680.0"/> <atom id="All-trans-Retinyl-Esters-atom23" elementType="O" x2="802880.0" y2="-38820.0"/> <atom id="All-trans-Retinyl-Esters-atom24" elementType="R" x2="874660.0" y2="84740.0"/> </atomArray> <bondArray> <bond id="All-trans-Retinyl-Esters-bond1" atomRefs="All-trans-Retinyl-Esters-atom4 All-trans-Retinyl-Esters-atom7" order="1"/> <bond id="All-trans-Retinyl-Esters-bond2" atomRefs="All-trans-Retinyl-Esters-atom5 All-trans-Retinyl-Esters-atom6" order="1"/> <bond id="All-trans-Retinyl-Esters-bond3" atomRefs="All-trans-Retinyl-Esters-atom22 All-trans-Retinyl-Esters-atom24" order="1"/> <bond id="All-trans-Retinyl-Esters-bond4" atomRefs="All-trans-Retinyl-Esters-atom4 All-trans-Retinyl-Esters-atom5" order="1"/> <bond id="All-trans-Retinyl-Esters-bond5" atomRefs="All-trans-Retinyl-Esters-atom22 All-trans-Retinyl-Esters-atom23" order="2"/> <bond id="All-trans-Retinyl-Esters-bond6" atomRefs="All-trans-Retinyl-Esters-atom3 All-trans-Retinyl-Esters-atom4" order="1"/> <bond id="All-trans-Retinyl-Esters-bond7" atomRefs="All-trans-Retinyl-Esters-atom21 All-trans-Retinyl-Esters-atom22" order="1"/> <bond id="All-trans-Retinyl-Esters-bond8" atomRefs="All-trans-Retinyl-Esters-atom2 All-trans-Retinyl-Esters-atom3" order="1"/> <bond id="All-trans-Retinyl-Esters-bond9" atomRefs="All-trans-Retinyl-Esters-atom20 All-trans-Retinyl-Esters-atom21" order="1"/> <bond id="All-trans-Retinyl-Esters-bond10" atomRefs="All-trans-Retinyl-Esters-atom1 All-trans-Retinyl-Esters-atom2" order="1"/> <bond id="All-trans-Retinyl-Esters-bond11" atomRefs="All-trans-Retinyl-Esters-atom19 All-trans-Retinyl-Esters-atom20" order="1"/> <bond id="All-trans-Retinyl-Esters-bond12" atomRefs="All-trans-Retinyl-Esters-atom1 All-trans-Retinyl-Esters-atom6" order="1"/> <bond id="All-trans-Retinyl-Esters-bond13" atomRefs="All-trans-Retinyl-Esters-atom16 All-trans-Retinyl-Esters-atom19" order="2"/> <bond id="All-trans-Retinyl-Esters-bond14" atomRefs="All-trans-Retinyl-Esters-atom16 All-trans-Retinyl-Esters-atom18" order="1"/> <bond id="All-trans-Retinyl-Esters-bond15" atomRefs="All-trans-Retinyl-Esters-atom12 All-trans-Retinyl-Esters-atom17" order="1"/> <bond id="All-trans-Retinyl-Esters-bond16" atomRefs="All-trans-Retinyl-Esters-atom15 All-trans-Retinyl-Esters-atom16" order="1"/> <bond id="All-trans-Retinyl-Esters-bond17" atomRefs="All-trans-Retinyl-Esters-atom14 All-trans-Retinyl-Esters-atom15" order="2"/> <bond id="All-trans-Retinyl-Esters-bond18" atomRefs="All-trans-Retinyl-Esters-atom13 All-trans-Retinyl-Esters-atom14" order="1"/> <bond id="All-trans-Retinyl-Esters-bond19" atomRefs="All-trans-Retinyl-Esters-atom12 All-trans-Retinyl-Esters-atom13" order="2"/> <bond id="All-trans-Retinyl-Esters-bond20" atomRefs="All-trans-Retinyl-Esters-atom11 All-trans-Retinyl-Esters-atom12" order="1"/> <bond id="All-trans-Retinyl-Esters-bond21" atomRefs="All-trans-Retinyl-Esters-atom10 All-trans-Retinyl-Esters-atom11" order="2"/> <bond id="All-trans-Retinyl-Esters-bond22" atomRefs="All-trans-Retinyl-Esters-atom5 All-trans-Retinyl-Esters-atom10" order="1"/> <bond id="All-trans-Retinyl-Esters-bond23" atomRefs="All-trans-Retinyl-Esters-atom6 All-trans-Retinyl-Esters-atom9" order="1"/> <bond id="All-trans-Retinyl-Esters-bond24" atomRefs="All-trans-Retinyl-Esters-atom6 All-trans-Retinyl-Esters-atom8" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC1(CCCC(C)(C)C(C=CC(=CC=CC(C)=CCOC(=O)[R])C)1)</string> </molecule> </cml>
<atom id="ALPHA-TOCOPHEROL-atom1" elementType="C" x2="30789.0" y2="23095.0"/> <atom id="ALPHA-TOCOPHEROL-atom2" elementType="C" x2="30790.0" y2="14845.0"/> <atom id="ALPHA-TOCOPHEROL-atom3" elementType="C" x2="37934.0" y2="10720.0"/> <atom id="ALPHA-TOCOPHEROL-atom4" elementType="C" x2="23645.0" y2="10720.0"/> <atom id="ALPHA-TOCOPHEROL-atom5" elementType="C" x2="37934.0" y2="2470.0"/> <atom id="ALPHA-TOCOPHEROL-atom6" elementType="O" x2="45079.0" y2="14845.0"/> <atom id="ALPHA-TOCOPHEROL-atom7" elementType="C" x2="16500.0" y2="14845.0"/> <atom id="ALPHA-TOCOPHEROL-atom8" elementType="C" x2="23645.0" y2="2470.0"/> <atom id="ALPHA-TOCOPHEROL-atom9" elementType="C" x2="45079.0" y2="-1655.0"/> <atom id="ALPHA-TOCOPHEROL-atom10" elementType="C" x2="30790.0" y2="-1655.0"/> <atom id="ALPHA-TOCOPHEROL-atom11" elementType="O" x2="16500.0" y2="-1655.0"/> <atom id="ALPHA-TOCOPHEROL-atom12" elementType="C" x2="52223.0" y2="2470.0"/> <atom id="ALPHA-TOCOPHEROL-atom13" elementType="C" x2="30790.0" y2="-9905.0"/> <atom id="ALPHA-TOCOPHEROL-atom14" elementType="C" x2="58467.0" y2="14330.0"/> <atom id="ALPHA-TOCOPHEROL-atom15" elementType="C" x2="64926.0" y2="10334.0"/> <atom id="ALPHA-TOCOPHEROL-atom16" elementType="C" x2="72109.0" y2="14391.0"/> <atom id="ALPHA-TOCOPHEROL-atom17" elementType="C" x2="86399.0" y2="14255.0"/> <atom id="ALPHA-TOCOPHEROL-atom18" elementType="C" x2="93504.0" y2="10063.0"/> <atom id="ALPHA-TOCOPHEROL-atom19" elementType="C" x2="100687.0" y2="14120.0"/> <atom id="ALPHA-TOCOPHEROL-atom20" elementType="C" x2="114976.0" y2="13984.0"/> <atom id="ALPHA-TOCOPHEROL-atom21" elementType="C" x2="122081.0" y2="9792.0"/> <atom id="ALPHA-TOCOPHEROL-atom22" elementType="C" x2="129265.0" y2="13849.0"/> <atom id="ALPHA-TOCOPHEROL-atom23" elementType="C" x2="143554.0" y2="13713.0"/> <atom id="ALPHA-TOCOPHEROL-atom24" elementType="C" x2="52223.0" y2="10720.0"/> <atom id="ALPHA-TOCOPHEROL-atom25" elementType="C" x2="52223.0" y2="18970.0"/> <atom id="ALPHA-TOCOPHEROL-atom26" elementType="C" x2="79215.0" y2="10198.0"/> <atom id="ALPHA-TOCOPHEROL-atom27" elementType="C" x2="79215.0" y2="1948.0"/> <atom id="ALPHA-TOCOPHEROL-atom28" elementType="C" x2="107793.0" y2="9927.0"/> <atom id="ALPHA-TOCOPHEROL-atom29" elementType="C" x2="107793.0" y2="1677.0"/> <atom id="ALPHA-TOCOPHEROL-atom30" elementType="C" x2="136370.0" y2="9656.0"/> <atom id="ALPHA-TOCOPHEROL-atom31" elementType="C" x2="136370.0" y2="1406.0"/> <bond id="ALPHA-TOCOPHEROL-bond1" atomRefs="ALPHA-TOCOPHEROL-atom1 ALPHA-TOCOPHEROL-atom2" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond2" atomRefs="ALPHA-TOCOPHEROL-atom2 ALPHA-TOCOPHEROL-atom3" order="2"/> <bond id="ALPHA-TOCOPHEROL-bond3" atomRefs="ALPHA-TOCOPHEROL-atom2 ALPHA-TOCOPHEROL-atom4" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond4" atomRefs="ALPHA-TOCOPHEROL-atom3 ALPHA-TOCOPHEROL-atom5" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond5" atomRefs="ALPHA-TOCOPHEROL-atom3 ALPHA-TOCOPHEROL-atom6" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond6" atomRefs="ALPHA-TOCOPHEROL-atom4 ALPHA-TOCOPHEROL-atom7" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond7" atomRefs="ALPHA-TOCOPHEROL-atom4 ALPHA-TOCOPHEROL-atom8" order="2"/> <bond id="ALPHA-TOCOPHEROL-bond8" atomRefs="ALPHA-TOCOPHEROL-atom5 ALPHA-TOCOPHEROL-atom9" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond9" atomRefs="ALPHA-TOCOPHEROL-atom5 ALPHA-TOCOPHEROL-atom10" order="2"/> <bond id="ALPHA-TOCOPHEROL-bond10" atomRefs="ALPHA-TOCOPHEROL-atom6 ALPHA-TOCOPHEROL-atom24" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond11" atomRefs="ALPHA-TOCOPHEROL-atom8 ALPHA-TOCOPHEROL-atom11" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond12" atomRefs="ALPHA-TOCOPHEROL-atom9 ALPHA-TOCOPHEROL-atom12" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond13" atomRefs="ALPHA-TOCOPHEROL-atom10 ALPHA-TOCOPHEROL-atom13" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond14" atomRefs="ALPHA-TOCOPHEROL-atom24 ALPHA-TOCOPHEROL-atom14" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond15" atomRefs="ALPHA-TOCOPHEROL-atom14 ALPHA-TOCOPHEROL-atom15" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond16" atomRefs="ALPHA-TOCOPHEROL-atom15 ALPHA-TOCOPHEROL-atom16" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond17" atomRefs="ALPHA-TOCOPHEROL-atom16 ALPHA-TOCOPHEROL-atom26" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond18" atomRefs="ALPHA-TOCOPHEROL-atom26 ALPHA-TOCOPHEROL-atom17" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond19" atomRefs="ALPHA-TOCOPHEROL-atom17 ALPHA-TOCOPHEROL-atom18" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond20" atomRefs="ALPHA-TOCOPHEROL-atom18 ALPHA-TOCOPHEROL-atom19" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond21" atomRefs="ALPHA-TOCOPHEROL-atom19 ALPHA-TOCOPHEROL-atom28" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond22" atomRefs="ALPHA-TOCOPHEROL-atom28 ALPHA-TOCOPHEROL-atom20" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond23" atomRefs="ALPHA-TOCOPHEROL-atom20 ALPHA-TOCOPHEROL-atom21" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond24" atomRefs="ALPHA-TOCOPHEROL-atom21 ALPHA-TOCOPHEROL-atom22" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond25" atomRefs="ALPHA-TOCOPHEROL-atom22 ALPHA-TOCOPHEROL-atom30" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond26" atomRefs="ALPHA-TOCOPHEROL-atom30 ALPHA-TOCOPHEROL-atom23" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond27" atomRefs="ALPHA-TOCOPHEROL-atom8 ALPHA-TOCOPHEROL-atom10" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond28" atomRefs="ALPHA-TOCOPHEROL-atom24 ALPHA-TOCOPHEROL-atom12" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond29" atomRefs="ALPHA-TOCOPHEROL-atom24 ALPHA-TOCOPHEROL-atom25" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond30" atomRefs="ALPHA-TOCOPHEROL-atom26 ALPHA-TOCOPHEROL-atom27" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond31" atomRefs="ALPHA-TOCOPHEROL-atom28 ALPHA-TOCOPHEROL-atom29" order="1"/> <bond id="ALPHA-TOCOPHEROL-bond32" atomRefs="ALPHA-TOCOPHEROL-atom30 ALPHA-TOCOPHEROL-atom31" order="1"/> <formula concise="H 50 O 2 C 29"/> 430.713 CC2(C(=C(C(C)=C1(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)OC1=2))O)C)
<atom id="ETR-Quinols-atom1" elementType="H" x2="-999.0" y2="-552.0"/> <atom id="ETR-Quinols-atom2" elementType="ETR-Quinones" x2="-810.0" y2="-364.0"/> <atom id="ETR-Quinols-atom3" elementType="H" x2="-622.0" y2="-552.0"/> <bond id="ETR-Quinols-bond1" atomRefs="ETR-Quinols-atom1 ETR-Quinols-atom2" order="1"/> <bond id="ETR-Quinols-bond2" atomRefs="ETR-Quinols-atom2 ETR-Quinols-atom3" order="1"/> <formula concise=""/> [an electron-transfer-related quinoneH2]
<atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom1" elementType="C" x2="3770.0" y2="-1885.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom2" elementType="O" x2="5051.0" y2="-2253.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom3" elementType="O" x2="0.0" y2="-3240.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom4" elementType="O" x2="1428.0" y2="-5832.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom5" elementType="O" x2="1428.0" y2="0.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom6" elementType="O" x2="0.0" y2="-766.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom7" elementType="O" x2="2930.0" y2="-884.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom8" elementType="O" x2="1428.0" y2="-3358.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom9" elementType="C" x2="0.0" y2="-2415.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom10" elementType="C" x2="1428.0" y2="-5007.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom11" elementType="N" x2="4285.0" y2="-3358.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom12" elementType="O" x2="4285.0" y2="-5007.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom13" elementType="O" x2="1428.0" y2="-2474.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom14" elementType="O" x2="2857.0" y2="-5007.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom15" elementType="O" x2="2857.0" y2="-2533.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom16" elementType="C" x2="4285.0" y2="-2533.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom17" elementType="C" x2="1428.0" y2="-825.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom18" elementType="C" x2="736.0" y2="-1207.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom19" elementType="C" x2="2165.0" y2="-1266.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom20" elementType="C" x2="2150.0" y2="-3770.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom21" elementType="C" x2="736.0" y2="-2032.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom22" elementType="C" x2="2150.0" y2="-4594.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom23" elementType="C" x2="2165.0" y2="-2091.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom24" elementType="C" x2="3578.0" y2="-4594.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom25" elementType="C" x2="3578.0" y2="-3770.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom26" elementType="C" x2="2857.0" y2="-3358.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom27" elementType="General-Glycoprotein-Substrates" x2="4285.0" y2="-5832.0"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond1" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom25 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom26" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond2" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom24 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom25" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond3" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom20 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom26" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond4" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom20 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom22" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond5" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom19 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom23" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond6" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom18 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom21" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond7" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom17 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom19" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond8" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom17 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom18" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond9" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom26 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom15" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond10" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom23 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom15" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond11" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom14 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom24" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond12" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom14 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom22" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond13" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom13 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom23" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond14" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom13 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom21" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond15" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom24 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom12" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond16" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom25 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom11" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond17" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom11 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom16" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond18" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom22 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom10" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond19" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom21 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom9" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond20" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom20 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom8" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond21" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom19 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom7" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond22" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom18 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom6" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond23" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom17 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom5" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond24" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom4 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom10" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond25" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom3 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom9" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond26" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom2 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom16" order="2"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond27" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom1 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom16" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-bond28" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom12 BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY-atom27" order="1"/> <formula concise=""/> CC(=O)NC2(C(O[a glycoprotein])OC(CO)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2)
<cml> <molecule id="CPD-8649" title="a protein L-allysine" formalCharge="0" dictRef="dictCPD-8649"> <atomArray> <atom id="CPD-8649-atom1" elementType="O" x2="4.1746e+7" y2="0.0"/> <atom id="CPD-8649-atom2" elementType="Protein" x2="5.2034996e+7" y2="-1.2859e+7"/> <atom id="CPD-8649-atom3" elementType="C" x2="7339000.0" y2="-1.4079e+7"/> <atom id="CPD-8649-atom4" elementType="C" x2="1.4479001e+7" y2="-9959000.0"/> <atom id="CPD-8649-atom5" elementType="C" x2="2.1618e+7" y2="-1.4079e+7"/> <atom id="CPD-8649-atom6" elementType="C" x2="2.8767e+7" y2="-9959000.0"/> <atom id="CPD-8649-atom7" elementType="C" x2="4.1746e+7" y2="-8249000.0"/> <atom id="CPD-8649-atom8" elementType="C" x2="3.5907e+7" y2="-1.4079e+7"/> <atom id="CPD-8649-atom9" elementType="N" x2="3.5907e+7" y2="-2.2328e+7"/> <atom id="CPD-8649-atom10" elementType="Protein" x2="4.6546e+7" y2="-2.8347002e+7"/> <atom id="CPD-8649-atom11" elementType="O" x2="1000.0" y2="-1.0309e+7"/> </atomArray> <bondArray> <bond id="CPD-8649-bond1" atomRefs="CPD-8649-atom7 CPD-8649-atom8" order="1"/> <bond id="CPD-8649-bond2" atomRefs="CPD-8649-atom6 CPD-8649-atom8" order="1"/> <bond id="CPD-8649-bond3" atomRefs="CPD-8649-atom5 CPD-8649-atom6" order="1"/> <bond id="CPD-8649-bond4" atomRefs="CPD-8649-atom4 CPD-8649-atom5" order="1"/> <bond id="CPD-8649-bond5" atomRefs="CPD-8649-atom3 CPD-8649-atom4" order="1"/> <bond id="CPD-8649-bond6" atomRefs="CPD-8649-atom2 CPD-8649-atom7" order="1"/> <bond id="CPD-8649-bond7" atomRefs="CPD-8649-atom1 CPD-8649-atom7" order="1"/> <bond id="CPD-8649-bond8" atomRefs="CPD-8649-atom8 CPD-8649-atom9" order="1"/> <bond id="CPD-8649-bond9" atomRefs="CPD-8649-atom11 CPD-8649-atom3" order="2"/> <bond id="CPD-8649-bond10" atomRefs="CPD-8649-atom9 CPD-8649-atom10" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)CCCC(N[Protein])C(O)[Protein]</string> </molecule> </cml>
<atom id="D-Glucose-atom1" elementType="O" x2="0.0" y2="-2475.0"/> <atom id="D-Glucose-atom2" elementType="O" x2="3683.0" y2="-2475.0"/> <atom id="D-Glucose-atom3" elementType="O" x2="3683.0" y2="-825.0"/> <atom id="D-Glucose-atom4" elementType="O" x2="2254.0" y2="0.0"/> <atom id="D-Glucose-atom5" elementType="O" x2="825.0" y2="-825.0"/> <atom id="D-Glucose-atom6" elementType="C" x2="825.0" y2="-2475.0"/> <atom id="D-Glucose-atom7" elementType="O" x2="2254.0" y2="-2475.0"/> <atom id="D-Glucose-atom8" elementType="C" x2="2968.0" y2="-2062.0"/> <atom id="D-Glucose-atom9" elementType="C" x2="2968.0" y2="-1238.0"/> <atom id="D-Glucose-atom10" elementType="C" x2="2254.0" y2="-825.0"/> <atom id="D-Glucose-atom11" elementType="C" x2="1539.0" y2="-1238.0"/> <atom id="D-Glucose-atom12" elementType="C" x2="1539.0" y2="-2062.0"/> <bond id="D-Glucose-bond1" atomRefs="D-Glucose-atom1 D-Glucose-atom6" order="1"/> <bond id="D-Glucose-bond2" atomRefs="D-Glucose-atom8 D-Glucose-atom2" order="1"/> <bond id="D-Glucose-bond3" atomRefs="D-Glucose-atom9 D-Glucose-atom3" order="1"/> <bond id="D-Glucose-bond4" atomRefs="D-Glucose-atom10 D-Glucose-atom4" order="1"/> <bond id="D-Glucose-bond5" atomRefs="D-Glucose-atom11 D-Glucose-atom5" order="1"/> <bond id="D-Glucose-bond6" atomRefs="D-Glucose-atom12 D-Glucose-atom6" order="1"/> <bond id="D-Glucose-bond7" atomRefs="D-Glucose-atom7 D-Glucose-atom8" order="1"/> <bond id="D-Glucose-bond8" atomRefs="D-Glucose-atom7 D-Glucose-atom12" order="1"/> <bond id="D-Glucose-bond9" atomRefs="D-Glucose-atom8 D-Glucose-atom9" order="1"/> <bond id="D-Glucose-bond10" atomRefs="D-Glucose-atom9 D-Glucose-atom10" order="1"/> <bond id="D-Glucose-bond11" atomRefs="D-Glucose-atom10 D-Glucose-atom11" order="1"/> <bond id="D-Glucose-bond12" atomRefs="D-Glucose-atom11 D-Glucose-atom12" order="1"/> <formula concise="H 12 C 6 O 6"/> 180.157 C(C1(C(C(C(C(O1)O)O)O)O))O
<cml> <molecule id="Saturated-Fatty-Acyl-CoA" title="a 2,3,4-saturated fatty acyl CoA" formalCharge="-4"> <atomArray> <atom id="Saturated-Fatty-Acyl-CoA-atom1" elementType="O" x2="-22460.0" y2="-625670.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom2" elementType="C" x2="-22460.0" y2="-544460.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom3" elementType="C" x2="67210.0" y2="-492020.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom4" elementType="C" x2="-621110.0" y2="-19120.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom5" elementType="O" x2="-941480.0" y2="-208710.0" formalCharge="-1"/> <atom id="Saturated-Fatty-Acyl-CoA-atom6" elementType="O" x2="-596180.0" y2="125750.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom7" elementType="O" x2="-805460.0" y2="-358160.0" formalCharge="-1"/> <atom id="Saturated-Fatty-Acyl-CoA-atom8" elementType="N" x2="-543000.0" y2="-45660.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom9" elementType="N" x2="-465890.0" y2="83850.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom10" elementType="O" x2="-909920.0" y2="-93660.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom11" elementType="N" x2="-436060.0" y2="-125560.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom12" elementType="N" x2="-595700.0" y2="-538420.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom13" elementType="O" x2="-857870.0" y2="210920.0" formalCharge="-1"/> <atom id="Saturated-Fatty-Acyl-CoA-atom14" elementType="O" x2="-830330.0" y2="-244170.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom15" elementType="C" x2="-728050.0" y2="60760.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom16" elementType="C" x2="-810100.0" y2="-497480.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom17" elementType="C" x2="-475610.0" y2="1930.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom18" elementType="P" x2="-868170.0" y2="-170860.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom19" elementType="C" x2="-390090.0" y2="116400.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom20" elementType="O" x2="-688500.0" y2="-66720.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom21" elementType="O" x2="-692870.0" y2="210370.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom22" elementType="O" x2="-775100.0" y2="293150.0" formalCharge="-1"/> <atom id="Saturated-Fatty-Acyl-CoA-atom23" elementType="C" x2="-881610.0" y2="-456330.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom24" elementType="C" x2="-518550.0" y2="-124460.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom25" elementType="O" x2="-775650.0" y2="128150.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom26" elementType="C" x2="-833380.0" y2="-41790.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom27" elementType="P" x2="-874890.0" y2="-313600.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom28" elementType="C" x2="-754590.0" y2="-17340.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom29" elementType="P" x2="-775370.0" y2="210650.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom30" elementType="O" x2="-919450.0" y2="-383030.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom31" elementType="C" x2="-409520.0" y2="-47440.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom32" elementType="N" x2="-324000.0" y2="67020.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom33" elementType="O" x2="-944320.0" y2="-269030.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom34" elementType="O" x2="-794860.0" y2="-133020.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom35" elementType="N" x2="-267620.0" y2="-64270.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom36" elementType="C" x2="-333710.0" y2="-14890.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom37" elementType="C" x2="-645560.0" y2="59660.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom38" elementType="C" x2="-667210.0" y2="-497270.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom39" elementType="C" x2="-738600.0" y2="-538630.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom40" elementType="O" x2="-667330.0" y2="-414770.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom41" elementType="O" x2="-738480.0" y2="-621130.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom42" elementType="C" x2="-851250.0" y2="-568990.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom43" elementType="C" x2="-768960.0" y2="-425970.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom44" elementType="C" x2="-524310.0" y2="-497070.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom45" elementType="C" x2="-452810.0" y2="-538210.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom46" elementType="C" x2="-381420.0" y2="-496860.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom47" elementType="N" x2="-309910.0" y2="-538000.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom48" elementType="C" x2="-238530.0" y2="-496650.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom49" elementType="C" x2="-167020.0" y2="-537800.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom50" elementType="S" x2="-95630.0" y2="-496440.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom51" elementType="O" x2="-381540.0" y2="-414360.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom52" elementType="C" x2="138650.0" y2="-533270.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom53" elementType="C" x2="210100.0" y2="-492020.0"/> <atom id="Saturated-Fatty-Acyl-CoA-atom54" elementType="R" x2="281550.0" y2="-533270.0"/> </atomArray> <bondArray> <bond id="Saturated-Fatty-Acyl-CoA-bond1" atomRefs="Saturated-Fatty-Acyl-CoA-atom2 Saturated-Fatty-Acyl-CoA-atom3" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond2" atomRefs="Saturated-Fatty-Acyl-CoA-atom2 Saturated-Fatty-Acyl-CoA-atom1" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond3" atomRefs="Saturated-Fatty-Acyl-CoA-atom4 Saturated-Fatty-Acyl-CoA-atom8" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond4" atomRefs="Saturated-Fatty-Acyl-CoA-atom4 Saturated-Fatty-Acyl-CoA-atom37" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond5" atomRefs="Saturated-Fatty-Acyl-CoA-atom20 Saturated-Fatty-Acyl-CoA-atom4" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond6" atomRefs="Saturated-Fatty-Acyl-CoA-atom5 Saturated-Fatty-Acyl-CoA-atom18" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond7" atomRefs="Saturated-Fatty-Acyl-CoA-atom37 Saturated-Fatty-Acyl-CoA-atom6" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond8" atomRefs="Saturated-Fatty-Acyl-CoA-atom7 Saturated-Fatty-Acyl-CoA-atom27" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond9" atomRefs="Saturated-Fatty-Acyl-CoA-atom8 Saturated-Fatty-Acyl-CoA-atom24" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond10" atomRefs="Saturated-Fatty-Acyl-CoA-atom17 Saturated-Fatty-Acyl-CoA-atom8" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond11" atomRefs="Saturated-Fatty-Acyl-CoA-atom19 Saturated-Fatty-Acyl-CoA-atom9" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond12" atomRefs="Saturated-Fatty-Acyl-CoA-atom9 Saturated-Fatty-Acyl-CoA-atom17" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond13" atomRefs="Saturated-Fatty-Acyl-CoA-atom10 Saturated-Fatty-Acyl-CoA-atom26" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond14" atomRefs="Saturated-Fatty-Acyl-CoA-atom18 Saturated-Fatty-Acyl-CoA-atom10" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond15" atomRefs="Saturated-Fatty-Acyl-CoA-atom11 Saturated-Fatty-Acyl-CoA-atom31" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond16" atomRefs="Saturated-Fatty-Acyl-CoA-atom24 Saturated-Fatty-Acyl-CoA-atom11" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond17" atomRefs="Saturated-Fatty-Acyl-CoA-atom12 Saturated-Fatty-Acyl-CoA-atom38" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond18" atomRefs="Saturated-Fatty-Acyl-CoA-atom12 Saturated-Fatty-Acyl-CoA-atom44" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond19" atomRefs="Saturated-Fatty-Acyl-CoA-atom13 Saturated-Fatty-Acyl-CoA-atom29" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond20" atomRefs="Saturated-Fatty-Acyl-CoA-atom14 Saturated-Fatty-Acyl-CoA-atom18" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond21" atomRefs="Saturated-Fatty-Acyl-CoA-atom27 Saturated-Fatty-Acyl-CoA-atom14" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond22" atomRefs="Saturated-Fatty-Acyl-CoA-atom15 Saturated-Fatty-Acyl-CoA-atom37" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond23" atomRefs="Saturated-Fatty-Acyl-CoA-atom15 Saturated-Fatty-Acyl-CoA-atom25" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond24" atomRefs="Saturated-Fatty-Acyl-CoA-atom28 Saturated-Fatty-Acyl-CoA-atom15" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond25" atomRefs="Saturated-Fatty-Acyl-CoA-atom16 Saturated-Fatty-Acyl-CoA-atom23" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond26" atomRefs="Saturated-Fatty-Acyl-CoA-atom39 Saturated-Fatty-Acyl-CoA-atom16" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond27" atomRefs="Saturated-Fatty-Acyl-CoA-atom16 Saturated-Fatty-Acyl-CoA-atom42" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond28" atomRefs="Saturated-Fatty-Acyl-CoA-atom16 Saturated-Fatty-Acyl-CoA-atom43" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond29" atomRefs="Saturated-Fatty-Acyl-CoA-atom31 Saturated-Fatty-Acyl-CoA-atom17" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond30" atomRefs="Saturated-Fatty-Acyl-CoA-atom34 Saturated-Fatty-Acyl-CoA-atom18" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond31" atomRefs="Saturated-Fatty-Acyl-CoA-atom32 Saturated-Fatty-Acyl-CoA-atom19" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond32" atomRefs="Saturated-Fatty-Acyl-CoA-atom28 Saturated-Fatty-Acyl-CoA-atom20" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond33" atomRefs="Saturated-Fatty-Acyl-CoA-atom21 Saturated-Fatty-Acyl-CoA-atom29" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond34" atomRefs="Saturated-Fatty-Acyl-CoA-atom22 Saturated-Fatty-Acyl-CoA-atom29" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond35" atomRefs="Saturated-Fatty-Acyl-CoA-atom23 Saturated-Fatty-Acyl-CoA-atom30" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond36" atomRefs="Saturated-Fatty-Acyl-CoA-atom25 Saturated-Fatty-Acyl-CoA-atom29" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond37" atomRefs="Saturated-Fatty-Acyl-CoA-atom28 Saturated-Fatty-Acyl-CoA-atom26" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond38" atomRefs="Saturated-Fatty-Acyl-CoA-atom30 Saturated-Fatty-Acyl-CoA-atom27" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond39" atomRefs="Saturated-Fatty-Acyl-CoA-atom33 Saturated-Fatty-Acyl-CoA-atom27" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond40" atomRefs="Saturated-Fatty-Acyl-CoA-atom31 Saturated-Fatty-Acyl-CoA-atom36" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond41" atomRefs="Saturated-Fatty-Acyl-CoA-atom36 Saturated-Fatty-Acyl-CoA-atom32" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond42" atomRefs="Saturated-Fatty-Acyl-CoA-atom35 Saturated-Fatty-Acyl-CoA-atom36" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond43" atomRefs="Saturated-Fatty-Acyl-CoA-atom38 Saturated-Fatty-Acyl-CoA-atom39" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond44" atomRefs="Saturated-Fatty-Acyl-CoA-atom40 Saturated-Fatty-Acyl-CoA-atom38" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond45" atomRefs="Saturated-Fatty-Acyl-CoA-atom39 Saturated-Fatty-Acyl-CoA-atom41" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond46" atomRefs="Saturated-Fatty-Acyl-CoA-atom44 Saturated-Fatty-Acyl-CoA-atom45" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond47" atomRefs="Saturated-Fatty-Acyl-CoA-atom45 Saturated-Fatty-Acyl-CoA-atom46" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond48" atomRefs="Saturated-Fatty-Acyl-CoA-atom46 Saturated-Fatty-Acyl-CoA-atom47" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond49" atomRefs="Saturated-Fatty-Acyl-CoA-atom46 Saturated-Fatty-Acyl-CoA-atom51" order="2"/> <bond id="Saturated-Fatty-Acyl-CoA-bond50" atomRefs="Saturated-Fatty-Acyl-CoA-atom47 Saturated-Fatty-Acyl-CoA-atom48" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond51" atomRefs="Saturated-Fatty-Acyl-CoA-atom48 Saturated-Fatty-Acyl-CoA-atom49" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond52" atomRefs="Saturated-Fatty-Acyl-CoA-atom49 Saturated-Fatty-Acyl-CoA-atom50" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond53" atomRefs="Saturated-Fatty-Acyl-CoA-atom50 Saturated-Fatty-Acyl-CoA-atom2" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond54" atomRefs="Saturated-Fatty-Acyl-CoA-atom3 Saturated-Fatty-Acyl-CoA-atom52" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond55" atomRefs="Saturated-Fatty-Acyl-CoA-atom52 Saturated-Fatty-Acyl-CoA-atom53" order="1"/> <bond id="Saturated-Fatty-Acyl-CoA-bond56" atomRefs="Saturated-Fatty-Acyl-CoA-atom53 Saturated-Fatty-Acyl-CoA-atom54" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(N=C(N)C2(=C(N=1)N(C=N2)C3(OC(COP(=O)(OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC[R])[O-])[O-])C(OP([O-])(=O)[O-])C(O)3)))</string> </molecule> </cml>
<cml> <molecule id="Serines" title="(L) or (D)-serine" formalCharge="0" dictRef="dictSerines"> <atomArray> <atom id="Serines-atom1" elementType="C" x2="-5539.0" y2="-3919.0"/> <atom id="Serines-atom2" elementType="O" x2="-4714.0" y2="-3919.0" formalCharge="-1"/> <atom id="Serines-atom3" elementType="O" x2="-5952.0" y2="-4633.0"/> <atom id="Serines-atom4" elementType="C" x2="-6254.0" y2="-3506.0"/> <atom id="Serines-atom5" elementType="N" x2="-7079.0" y2="-3506.0" formalCharge="1"/> <atom id="Serines-atom6" elementType="C" x2="-5670.0" y2="-2923.0"/> <atom id="Serines-atom7" elementType="O" x2="-4845.0" y2="-2923.0"/> </atomArray> <bondArray> <bond id="Serines-bond1" atomRefs="Serines-atom1 Serines-atom2" order="1"/> <bond id="Serines-bond2" atomRefs="Serines-atom1 Serines-atom3" order="2"/> <bond id="Serines-bond3" atomRefs="Serines-atom1 Serines-atom4" order="1"/> <bond id="Serines-bond4" atomRefs="Serines-atom4 Serines-atom5" order="1"/> <bond id="Serines-bond5" atomRefs="Serines-atom4 Serines-atom6" order="1"/> <bond id="Serines-bond6" atomRefs="Serines-atom6 Serines-atom7" order="1"/> </bondArray> <formula concise="H 7 N 1 O 3 C 3"/> <string title="smiles">C(C(CO)[N+])(=O)[O-]</string> </molecule> </cml>
<cml> <molecule id="TRANS-D2-ENOYL-COA" title="a trans-2-enoyl-CoA" formalCharge="-4" dictRef="dictTRANS-D2-ENOYL-COA"> <atomArray> <atom id="TRANS-D2-ENOYL-COA-atom1" elementType="O" x2="337.0" y2="-54029.0"/> <atom id="TRANS-D2-ENOYL-COA-atom2" elementType="C" x2="21207.0" y2="-40732.0"/> <atom id="TRANS-D2-ENOYL-COA-atom3" elementType="C" x2="7405.0" y2="-40058.0"/> <atom id="TRANS-D2-ENOYL-COA-atom4" elementType="C" x2="337.0" y2="-45108.0"/> <atom id="TRANS-D2-ENOYL-COA-atom5" elementType="C" x2="13971.0" y2="-44604.0"/> <atom id="TRANS-D2-ENOYL-COA-atom6" elementType="R" x2="28351.0" y2="-44857.0"/> <atom id="TRANS-D2-ENOYL-COA-atom7" elementType="S" x2="-6766.0" y2="-40061.0"/> <atom id="TRANS-D2-ENOYL-COA-atom8" elementType="C" x2="-21110.0" y2="-31115.0"/> <atom id="TRANS-D2-ENOYL-COA-atom9" elementType="N" x2="-24684.0" y2="-38550.0"/> <atom id="TRANS-D2-ENOYL-COA-atom10" elementType="C" x2="-32911.0" y2="-39172.0"/> <atom id="TRANS-D2-ENOYL-COA-atom11" elementType="O" x2="-37563.0" y2="-32359.0"/> <atom id="TRANS-D2-ENOYL-COA-atom12" elementType="C" x2="-36485.0" y2="-46608.0"/> <atom id="TRANS-D2-ENOYL-COA-atom13" elementType="C" x2="-44713.0" y2="-47230.0"/> <atom id="TRANS-D2-ENOYL-COA-atom14" elementType="N" x2="-48287.0" y2="-54667.0"/> <atom id="TRANS-D2-ENOYL-COA-atom15" elementType="C" x2="-56513.0" y2="-55290.0"/> <atom id="TRANS-D2-ENOYL-COA-atom16" elementType="O" x2="-61164.0" y2="-48476.0"/> <atom id="TRANS-D2-ENOYL-COA-atom17" elementType="C" x2="-60086.0" y2="-62725.0"/> <atom id="TRANS-D2-ENOYL-COA-atom18" elementType="O" x2="-55435.0" y2="-69537.0"/> <atom id="TRANS-D2-ENOYL-COA-atom19" elementType="C" x2="-68313.0" y2="-63347.0"/> <atom id="TRANS-D2-ENOYL-COA-atom20" elementType="C" x2="-67691.0" y2="-71574.0"/> <atom id="TRANS-D2-ENOYL-COA-atom21" elementType="C" x2="-68936.0" y2="-55121.0"/> <atom id="TRANS-D2-ENOYL-COA-atom22" elementType="C" x2="-76540.0" y2="-63970.0"/> <atom id="TRANS-D2-ENOYL-COA-atom23" elementType="O" 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elementType="N" x2="-136728.0" y2="-45924.0"/> <atom id="TRANS-D2-ENOYL-COA-atom47" elementType="C" x2="-138822.0" y2="-37944.0"/> <atom id="TRANS-D2-ENOYL-COA-atom48" elementType="C" x2="-131880.0" y2="-33487.0"/> <atom id="TRANS-D2-ENOYL-COA-atom49" elementType="N" x2="-132269.0" y2="-25246.0"/> <atom id="TRANS-D2-ENOYL-COA-atom50" elementType="C" x2="-139601.0" y2="-21463.0"/> <atom id="TRANS-D2-ENOYL-COA-atom51" elementType="N" x2="-146543.0" y2="-25921.0"/> <atom id="TRANS-D2-ENOYL-COA-atom52" elementType="C" x2="-146153.0" y2="-34162.0"/> <atom id="TRANS-D2-ENOYL-COA-atom53" elementType="N" x2="-153096.0" y2="-38619.0"/> <atom id="TRANS-D2-ENOYL-COA-atom54" elementType="C" x2="-11444.0" y2="-33265.0"/> </atomArray> <bondArray> <bond id="TRANS-D2-ENOYL-COA-bond1" atomRefs="TRANS-D2-ENOYL-COA-atom5 TRANS-D2-ENOYL-COA-atom2" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond2" atomRefs="TRANS-D2-ENOYL-COA-atom5 TRANS-D2-ENOYL-COA-atom3" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond3" atomRefs="TRANS-D2-ENOYL-COA-atom3 TRANS-D2-ENOYL-COA-atom4" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond4" atomRefs="TRANS-D2-ENOYL-COA-atom1 TRANS-D2-ENOYL-COA-atom4" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond5" atomRefs="TRANS-D2-ENOYL-COA-atom2 TRANS-D2-ENOYL-COA-atom6" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond6" atomRefs="TRANS-D2-ENOYL-COA-atom7 TRANS-D2-ENOYL-COA-atom4" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond7" atomRefs="TRANS-D2-ENOYL-COA-atom54 TRANS-D2-ENOYL-COA-atom7" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond8" atomRefs="TRANS-D2-ENOYL-COA-atom54 TRANS-D2-ENOYL-COA-atom8" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond9" atomRefs="TRANS-D2-ENOYL-COA-atom8 TRANS-D2-ENOYL-COA-atom9" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond10" atomRefs="TRANS-D2-ENOYL-COA-atom9 TRANS-D2-ENOYL-COA-atom10" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond11" atomRefs="TRANS-D2-ENOYL-COA-atom10 TRANS-D2-ENOYL-COA-atom11" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond12" atomRefs="TRANS-D2-ENOYL-COA-atom10 TRANS-D2-ENOYL-COA-atom12" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond13" atomRefs="TRANS-D2-ENOYL-COA-atom12 TRANS-D2-ENOYL-COA-atom13" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond14" atomRefs="TRANS-D2-ENOYL-COA-atom13 TRANS-D2-ENOYL-COA-atom14" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond15" atomRefs="TRANS-D2-ENOYL-COA-atom14 TRANS-D2-ENOYL-COA-atom15" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond16" atomRefs="TRANS-D2-ENOYL-COA-atom15 TRANS-D2-ENOYL-COA-atom16" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond17" atomRefs="TRANS-D2-ENOYL-COA-atom15 TRANS-D2-ENOYL-COA-atom17" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond18" atomRefs="TRANS-D2-ENOYL-COA-atom17 TRANS-D2-ENOYL-COA-atom18" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond19" atomRefs="TRANS-D2-ENOYL-COA-atom17 TRANS-D2-ENOYL-COA-atom19" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond20" atomRefs="TRANS-D2-ENOYL-COA-atom19 TRANS-D2-ENOYL-COA-atom20" order="1"/> <bond 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order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond30" atomRefs="TRANS-D2-ENOYL-COA-atom28 TRANS-D2-ENOYL-COA-atom30" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond31" atomRefs="TRANS-D2-ENOYL-COA-atom28 TRANS-D2-ENOYL-COA-atom31" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond32" atomRefs="TRANS-D2-ENOYL-COA-atom31 TRANS-D2-ENOYL-COA-atom32" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond33" atomRefs="TRANS-D2-ENOYL-COA-atom32 TRANS-D2-ENOYL-COA-atom33" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond34" atomRefs="TRANS-D2-ENOYL-COA-atom33 TRANS-D2-ENOYL-COA-atom34" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond35" atomRefs="TRANS-D2-ENOYL-COA-atom33 TRANS-D2-ENOYL-COA-atom38" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond36" atomRefs="TRANS-D2-ENOYL-COA-atom34 TRANS-D2-ENOYL-COA-atom35" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond37" atomRefs="TRANS-D2-ENOYL-COA-atom35 TRANS-D2-ENOYL-COA-atom36" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond38" atomRefs="TRANS-D2-ENOYL-COA-atom35 TRANS-D2-ENOYL-COA-atom44" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond39" atomRefs="TRANS-D2-ENOYL-COA-atom36 TRANS-D2-ENOYL-COA-atom37" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond40" atomRefs="TRANS-D2-ENOYL-COA-atom36 TRANS-D2-ENOYL-COA-atom38" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond41" atomRefs="TRANS-D2-ENOYL-COA-atom38 TRANS-D2-ENOYL-COA-atom39" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond42" atomRefs="TRANS-D2-ENOYL-COA-atom39 TRANS-D2-ENOYL-COA-atom40" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond43" atomRefs="TRANS-D2-ENOYL-COA-atom40 TRANS-D2-ENOYL-COA-atom41" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond44" atomRefs="TRANS-D2-ENOYL-COA-atom40 TRANS-D2-ENOYL-COA-atom42" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond45" atomRefs="TRANS-D2-ENOYL-COA-atom40 TRANS-D2-ENOYL-COA-atom43" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond46" atomRefs="TRANS-D2-ENOYL-COA-atom45 TRANS-D2-ENOYL-COA-atom44" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond47" atomRefs="TRANS-D2-ENOYL-COA-atom44 TRANS-D2-ENOYL-COA-atom48" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond48" atomRefs="TRANS-D2-ENOYL-COA-atom46 TRANS-D2-ENOYL-COA-atom45" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond49" atomRefs="TRANS-D2-ENOYL-COA-atom47 TRANS-D2-ENOYL-COA-atom46" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond50" atomRefs="TRANS-D2-ENOYL-COA-atom48 TRANS-D2-ENOYL-COA-atom47" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond51" atomRefs="TRANS-D2-ENOYL-COA-atom47 TRANS-D2-ENOYL-COA-atom52" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond52" atomRefs="TRANS-D2-ENOYL-COA-atom49 TRANS-D2-ENOYL-COA-atom48" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond53" atomRefs="TRANS-D2-ENOYL-COA-atom50 TRANS-D2-ENOYL-COA-atom49" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond54" atomRefs="TRANS-D2-ENOYL-COA-atom51 TRANS-D2-ENOYL-COA-atom50" order="1"/> <bond id="TRANS-D2-ENOYL-COA-bond55" atomRefs="TRANS-D2-ENOYL-COA-atom52 TRANS-D2-ENOYL-COA-atom51" order="2"/> <bond id="TRANS-D2-ENOYL-COA-bond56" atomRefs="TRANS-D2-ENOYL-COA-atom52 TRANS-D2-ENOYL-COA-atom53" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])C=CC(SCCNC(CCNC(C(C(COP(OP(OCC3(C(OP(=O)([O-])[O-])C(O)C(N2(C1(N=CN=C(N)C=1N=C2)))O3))(=O)[O-])(=O)[O-])(C)C)O)=O)=O)=O</string> </molecule> </cml>
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id="10-FORMYL-THF-bond25" atomRefs="10-FORMYL-THF-atom13 10-FORMYL-THF-atom11" order="2"/> <bond id="10-FORMYL-THF-bond26" atomRefs="10-FORMYL-THF-atom26 10-FORMYL-THF-atom10" order="2"/> <bond id="10-FORMYL-THF-bond27" atomRefs="10-FORMYL-THF-atom10 10-FORMYL-THF-atom12" order="1"/> <bond id="10-FORMYL-THF-bond28" atomRefs="10-FORMYL-THF-atom9 10-FORMYL-THF-atom33" order="1"/> <bond id="10-FORMYL-THF-bond29" atomRefs="10-FORMYL-THF-atom8 10-FORMYL-THF-atom23" order="1"/> <bond id="10-FORMYL-THF-bond30" atomRefs="10-FORMYL-THF-atom7 10-FORMYL-THF-atom22" order="1"/> <bond id="10-FORMYL-THF-bond31" atomRefs="10-FORMYL-THF-atom6 10-FORMYL-THF-atom30" order="2"/> <bond id="10-FORMYL-THF-bond32" atomRefs="10-FORMYL-THF-atom5 10-FORMYL-THF-atom24" order="2"/> <bond id="10-FORMYL-THF-bond33" atomRefs="10-FORMYL-THF-atom4 10-FORMYL-THF-atom23" order="2"/> <bond id="10-FORMYL-THF-bond34" atomRefs="10-FORMYL-THF-atom3 10-FORMYL-THF-atom22" order="2"/> <bond id="10-FORMYL-THF-bond35" atomRefs="10-FORMYL-THF-atom2 10-FORMYL-THF-atom9" order="2"/> <bond id="10-FORMYL-THF-bond36" atomRefs="10-FORMYL-THF-atom1 10-FORMYL-THF-atom25" order="1"/> <formula concise="H 21 C 20 O 7 N 7"/> 471.429 C(=O)N(CC1(CNC2(NC(N)=NC(=O)C(N1)=2)))C3(=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-])
<cml> <molecule id="ALPHA_ACETYLGLUCOSAMINIDES" title="an N-acetyl-alpha-D-glucosaminide" formalCharge="0" dictRef="dictALPHA_ACETYLGLUCOSAMINIDES"> <atomArray> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom1" elementType="C" x2="3572.0" y2="0.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom2" elementType="O" x2="2143.0" y2="0.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom3" elementType="O" x2="0.0" y2="-3712.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom4" elementType="O" x2="2858.0" y2="-2888.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom5" elementType="O" x2="0.0" y2="-1238.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom6" elementType="O" x2="1429.0" y2="-412.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom7" elementType="C" x2="0.0" y2="-2888.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom8" elementType="N" x2="2858.0" y2="-1238.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom9" elementType="O" x2="1429.0" y2="-2888.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom10" elementType="C" x2="2858.0" y2="-412.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom11" elementType="C" x2="2143.0" y2="-2475.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom12" elementType="C" x2="714.0" y2="-2475.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom13" elementType="C" x2="714.0" y2="-1650.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom14" elementType="C" x2="1429.0" y2="-1238.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom15" elementType="C" x2="2143.0" y2="-1650.0"/> <atom id="ALPHA_ACETYLGLUCOSAMINIDES-atom16" elementType="R" x2="3683.0" y2="-2888.0"/> </atomArray> <bondArray> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond1" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom14 ALPHA_ACETYLGLUCOSAMINIDES-atom15" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond2" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom13 ALPHA_ACETYLGLUCOSAMINIDES-atom14" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond3" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom12 ALPHA_ACETYLGLUCOSAMINIDES-atom13" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond4" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom11 ALPHA_ACETYLGLUCOSAMINIDES-atom15" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond5" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom9 ALPHA_ACETYLGLUCOSAMINIDES-atom12" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond6" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom9 ALPHA_ACETYLGLUCOSAMINIDES-atom11" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond7" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom15 ALPHA_ACETYLGLUCOSAMINIDES-atom8" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond8" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom8 ALPHA_ACETYLGLUCOSAMINIDES-atom10" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond9" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom12 ALPHA_ACETYLGLUCOSAMINIDES-atom7" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond10" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom14 ALPHA_ACETYLGLUCOSAMINIDES-atom6" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond11" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom13 ALPHA_ACETYLGLUCOSAMINIDES-atom5" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond12" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom11 ALPHA_ACETYLGLUCOSAMINIDES-atom4" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond13" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom3 ALPHA_ACETYLGLUCOSAMINIDES-atom7" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond14" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom2 ALPHA_ACETYLGLUCOSAMINIDES-atom10" order="2"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond15" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom1 ALPHA_ACETYLGLUCOSAMINIDES-atom10" order="1"/> <bond id="ALPHA_ACETYLGLUCOSAMINIDES-bond16" atomRefs="ALPHA_ACETYLGLUCOSAMINIDES-atom4 ALPHA_ACETYLGLUCOSAMINIDES-atom16" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(=O)NC1(C(O[R])OC(CO)C(O)C(O)1)</string> </molecule> </cml>
<cml> <molecule id="Beta-D-Glucuronides" title="a beta-D-glucuronoside" formalCharge="-1" dictRef="dictBeta-D-Glucuronides"> <atomArray> <atom id="Beta-D-Glucuronides-atom1" elementType="O" x2="0.0" y2="-2062.0"/> <atom id="Beta-D-Glucuronides-atom2" elementType="O" x2="714.0" y2="-3300.0" formalCharge="-1"/> <atom id="Beta-D-Glucuronides-atom3" elementType="O" x2="2143.0" y2="0.0"/> <atom id="Beta-D-Glucuronides-atom4" elementType="O" x2="3572.0" y2="-825.0"/> <atom id="Beta-D-Glucuronides-atom5" elementType="O" x2="714.0" y2="-825.0"/> <atom id="Beta-D-Glucuronides-atom6" elementType="R" x2="4287.0" y2="-2062.0"/> <atom id="Beta-D-Glucuronides-atom7" elementType="O" x2="3572.0" y2="-2475.0"/> <atom id="Beta-D-Glucuronides-atom8" elementType="O" x2="2143.0" y2="-2475.0"/> <atom id="Beta-D-Glucuronides-atom9" elementType="C" x2="714.0" y2="-2475.0"/> <atom id="Beta-D-Glucuronides-atom10" elementType="C" x2="2143.0" y2="-825.0"/> <atom id="Beta-D-Glucuronides-atom11" elementType="C" x2="2858.0" y2="-1238.0"/> <atom id="Beta-D-Glucuronides-atom12" elementType="C" x2="1429.0" y2="-1238.0"/> <atom id="Beta-D-Glucuronides-atom13" elementType="C" x2="2858.0" y2="-2062.0"/> <atom id="Beta-D-Glucuronides-atom14" elementType="C" x2="1429.0" y2="-2062.0"/> </atomArray> <bondArray> <bond id="Beta-D-Glucuronides-bond1" atomRefs="Beta-D-Glucuronides-atom12 Beta-D-Glucuronides-atom14" order="1"/> <bond id="Beta-D-Glucuronides-bond2" atomRefs="Beta-D-Glucuronides-atom11 Beta-D-Glucuronides-atom13" order="1"/> <bond id="Beta-D-Glucuronides-bond3" atomRefs="Beta-D-Glucuronides-atom10 Beta-D-Glucuronides-atom12" order="1"/> <bond id="Beta-D-Glucuronides-bond4" atomRefs="Beta-D-Glucuronides-atom10 Beta-D-Glucuronides-atom11" order="1"/> <bond id="Beta-D-Glucuronides-bond5" atomRefs="Beta-D-Glucuronides-atom14 Beta-D-Glucuronides-atom9" order="1"/> <bond id="Beta-D-Glucuronides-bond6" atomRefs="Beta-D-Glucuronides-atom8 Beta-D-Glucuronides-atom14" order="1"/> <bond id="Beta-D-Glucuronides-bond7" atomRefs="Beta-D-Glucuronides-atom8 Beta-D-Glucuronides-atom13" order="1"/> <bond id="Beta-D-Glucuronides-bond8" atomRefs="Beta-D-Glucuronides-atom13 Beta-D-Glucuronides-atom7" order="1"/> <bond id="Beta-D-Glucuronides-bond9" atomRefs="Beta-D-Glucuronides-atom6 Beta-D-Glucuronides-atom7" order="1"/> <bond id="Beta-D-Glucuronides-bond10" atomRefs="Beta-D-Glucuronides-atom12 Beta-D-Glucuronides-atom5" order="1"/> <bond id="Beta-D-Glucuronides-bond11" atomRefs="Beta-D-Glucuronides-atom11 Beta-D-Glucuronides-atom4" order="1"/> <bond id="Beta-D-Glucuronides-bond12" atomRefs="Beta-D-Glucuronides-atom10 Beta-D-Glucuronides-atom3" order="1"/> <bond id="Beta-D-Glucuronides-bond13" atomRefs="Beta-D-Glucuronides-atom2 Beta-D-Glucuronides-atom9" order="1"/> <bond id="Beta-D-Glucuronides-bond14" atomRefs="Beta-D-Glucuronides-atom1 Beta-D-Glucuronides-atom9" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([O-])C1(OC(O[R])C(O)C(O)C(O)1)</string> </molecule> </cml>
<cml> <molecule id="5-CHLOROFORMYCIN" title="5'-chloroformycin" formalCharge="0" dictRef="dict5-CHLOROFORMYCIN"> <atomArray> <atom id="5-CHLOROFORMYCIN-atom1" elementType="C" x2="55381.0" y2="6015.0"/> <atom id="5-CHLOROFORMYCIN-atom2" elementType="C" x2="69671.0" y2="6015.0"/> <atom id="5-CHLOROFORMYCIN-atom3" elementType="C" x2="69671.0" y2="-2236.0"/> <atom id="5-CHLOROFORMYCIN-atom4" elementType="N" x2="77516.0" y2="-4785.0"/> <atom id="5-CHLOROFORMYCIN-atom5" elementType="N" x2="82365.0" y2="1890.0"/> <atom id="5-CHLOROFORMYCIN-atom6" elementType="N" x2="62526.0" y2="10140.0"/> <atom id="5-CHLOROFORMYCIN-atom7" elementType="N" x2="55381.0" y2="-2236.0"/> <atom id="5-CHLOROFORMYCIN-atom8" elementType="C" x2="62526.0" y2="-6361.0"/> <atom id="5-CHLOROFORMYCIN-atom9" elementType="N" x2="62526.0" y2="-14611.0"/> <atom id="5-CHLOROFORMYCIN-atom10" elementType="C" x2="77516.0" y2="8564.0"/> <atom id="5-CHLOROFORMYCIN-atom11" elementType="C" x2="79651.0" y2="16532.0"/> <atom id="5-CHLOROFORMYCIN-atom12" elementType="O" x2="74645.0" y2="23088.0"/> <atom id="5-CHLOROFORMYCIN-atom13" elementType="C" x2="79332.0" y2="29877.0"/> <atom id="5-CHLOROFORMYCIN-atom14" elementType="C" x2="87237.0" y2="27516.0"/> <atom id="5-CHLOROFORMYCIN-atom15" elementType="O" x2="94382.0" y2="31641.0"/> <atom id="5-CHLOROFORMYCIN-atom16" elementType="C" x2="87434.0" y2="19268.0"/> <atom id="5-CHLOROFORMYCIN-atom17" elementType="O" x2="94579.0" y2="15143.0"/> <atom id="5-CHLOROFORMYCIN-atom18" elementType="C" x2="77197.0" y2="37846.0"/> <atom id="5-CHLOROFORMYCIN-atom19" elementType="O" x2="69229.0" y2="39982.0"/> <atom id="5-CHLOROFORMYCIN-atom20" elementType="CL" x2="48236.0" y2="10140.0"/> </atomArray> <bondArray> <bond id="5-CHLOROFORMYCIN-bond1" atomRefs="5-CHLOROFORMYCIN-atom7 5-CHLOROFORMYCIN-atom1" order="2"/> <bond id="5-CHLOROFORMYCIN-bond2" atomRefs="5-CHLOROFORMYCIN-atom1 5-CHLOROFORMYCIN-atom6" order="1"/> <bond id="5-CHLOROFORMYCIN-bond3" atomRefs="5-CHLOROFORMYCIN-atom6 5-CHLOROFORMYCIN-atom2" order="2"/> <bond id="5-CHLOROFORMYCIN-bond4" atomRefs="5-CHLOROFORMYCIN-atom2 5-CHLOROFORMYCIN-atom10" order="1"/> <bond id="5-CHLOROFORMYCIN-bond5" atomRefs="5-CHLOROFORMYCIN-atom3 5-CHLOROFORMYCIN-atom2" order="1"/> <bond id="5-CHLOROFORMYCIN-bond6" atomRefs="5-CHLOROFORMYCIN-atom8 5-CHLOROFORMYCIN-atom3" order="2"/> <bond id="5-CHLOROFORMYCIN-bond7" atomRefs="5-CHLOROFORMYCIN-atom4 5-CHLOROFORMYCIN-atom3" order="1"/> <bond id="5-CHLOROFORMYCIN-bond8" atomRefs="5-CHLOROFORMYCIN-atom4 5-CHLOROFORMYCIN-atom5" order="1"/> <bond id="5-CHLOROFORMYCIN-bond9" atomRefs="5-CHLOROFORMYCIN-atom10 5-CHLOROFORMYCIN-atom5" order="2"/> <bond id="5-CHLOROFORMYCIN-bond10" atomRefs="5-CHLOROFORMYCIN-atom8 5-CHLOROFORMYCIN-atom7" order="1"/> <bond id="5-CHLOROFORMYCIN-bond11" atomRefs="5-CHLOROFORMYCIN-atom8 5-CHLOROFORMYCIN-atom9" order="1"/> <bond id="5-CHLOROFORMYCIN-bond12" atomRefs="5-CHLOROFORMYCIN-atom11 5-CHLOROFORMYCIN-atom10" order="1"/> <bond id="5-CHLOROFORMYCIN-bond13" atomRefs="5-CHLOROFORMYCIN-atom16 5-CHLOROFORMYCIN-atom11" order="1"/> <bond id="5-CHLOROFORMYCIN-bond14" atomRefs="5-CHLOROFORMYCIN-atom11 5-CHLOROFORMYCIN-atom12" order="1"/> <bond id="5-CHLOROFORMYCIN-bond15" atomRefs="5-CHLOROFORMYCIN-atom14 5-CHLOROFORMYCIN-atom16" order="1"/> <bond id="5-CHLOROFORMYCIN-bond16" atomRefs="5-CHLOROFORMYCIN-atom13 5-CHLOROFORMYCIN-atom14" order="1"/> <bond id="5-CHLOROFORMYCIN-bond17" atomRefs="5-CHLOROFORMYCIN-atom13 5-CHLOROFORMYCIN-atom12" order="1"/> <bond id="5-CHLOROFORMYCIN-bond18" atomRefs="5-CHLOROFORMYCIN-atom13 5-CHLOROFORMYCIN-atom18" order="1"/> <bond id="5-CHLOROFORMYCIN-bond19" atomRefs="5-CHLOROFORMYCIN-atom14 5-CHLOROFORMYCIN-atom15" order="1"/> <bond id="5-CHLOROFORMYCIN-bond20" atomRefs="5-CHLOROFORMYCIN-atom16 5-CHLOROFORMYCIN-atom17" order="1"/> <bond id="5-CHLOROFORMYCIN-bond21" atomRefs="5-CHLOROFORMYCIN-atom18 5-CHLOROFORMYCIN-atom19" order="1"/> <bond id="5-CHLOROFORMYCIN-bond22" atomRefs="5-CHLOROFORMYCIN-atom20 5-CHLOROFORMYCIN-atom1" order="1"/> </bondArray> <formula concise="H 12 CL 1 O 4 N 5 C 10"/> <string title="smiles">C3(N)(N=C(Cl)N=C2(C(NN=C(C1(OC(CO)C(O)C(O)1))2)=3))</string> </molecule> </cml>
<atom id="tRNA-uridine-38-40-atom1" elementType="C" x2="1629.0" y2="1374.0"/> <atom id="tRNA-uridine-38-40-atom2" elementType="C" x2="1712.0" y2="1374.0"/> <atom id="tRNA-uridine-38-40-atom3" elementType="C" x2="1737.0" y2="1295.0"/> <atom id="tRNA-uridine-38-40-atom4" elementType="C" x2="1671.0" y2="1246.0"/> <atom id="tRNA-uridine-38-40-atom5" elementType="O" x2="1605.0" y2="1295.0"/> <atom id="tRNA-uridine-38-40-atom6" elementType="O" x2="1757.0" y2="1423.0"/> <atom id="tRNA-uridine-38-40-atom7" elementType="C" x2="1559.0" y2="1415.0"/> <atom id="tRNA-uridine-38-40-atom8" elementType="O" x2="1477.0" y2="1415.0"/> <atom id="tRNA-uridine-38-40-atom9" elementType="P" x2="1394.0" y2="1415.0"/> <atom id="tRNA-uridine-38-40-atom10" elementType="O" x2="1394.0" y2="1497.0" formalCharge="-1"/> <atom id="tRNA-uridine-38-40-atom11" elementType="O" x2="1394.0" y2="1332.0"/> <atom id="tRNA-uridine-38-40-atom12" elementType="O" x2="1795.0" y2="1237.0"/> <atom id="tRNA-uridine-38-40-atom13" elementType="C" x2="1563.0" y2="1031.0"/> <atom id="tRNA-uridine-38-40-atom14" elementType="C" x2="1563.0" y2="1114.0"/> <atom id="tRNA-uridine-38-40-atom15" elementType="N" x2="1635.0" y2="1155.0"/> <atom id="tRNA-uridine-38-40-atom16" elementType="C" x2="1706.0" y2="1114.0"/> <atom id="tRNA-uridine-38-40-atom17" elementType="N" x2="1706.0" y2="1031.0"/> <atom id="tRNA-uridine-38-40-atom18" elementType="C" x2="1635.0" y2="990.0"/> <atom id="tRNA-uridine-38-40-atom19" elementType="O" x2="1778.0" y2="1155.0"/> <atom id="tRNA-uridine-38-40-atom20" elementType="O" x2="1635.0" y2="908.0"/> <atom id="tRNA-uridine-38-40-atom21" elementType="P" x2="1840.0" y2="1423.0"/> <atom id="tRNA-uridine-38-40-atom22" elementType="O" x2="1922.0" y2="1423.0"/> <atom id="tRNA-uridine-38-40-atom23" elementType="O" x2="1840.0" y2="1341.0"/> <atom id="tRNA-uridine-38-40-atom24" elementType="O" x2="1840.0" y2="1506.0" formalCharge="-1"/> <atom id="tRNA-uridine-38-40-atom25" elementType="O" x2="1312.0" y2="1415.0"/> <atom id="tRNA-uridine-38-40-atom26" elementType="All-tRNAs" x2="1134.0" y2="1412.0"/> <atom id="tRNA-uridine-38-40-atom27" elementType="All-tRNAs" x2="2105.0" y2="1423.0"/> <bond id="tRNA-uridine-38-40-bond1" atomRefs="tRNA-uridine-38-40-atom1 tRNA-uridine-38-40-atom2" order="1"/> <bond id="tRNA-uridine-38-40-bond2" atomRefs="tRNA-uridine-38-40-atom2 tRNA-uridine-38-40-atom3" order="1"/> <bond id="tRNA-uridine-38-40-bond3" atomRefs="tRNA-uridine-38-40-atom3 tRNA-uridine-38-40-atom4" order="1"/> <bond id="tRNA-uridine-38-40-bond4" atomRefs="tRNA-uridine-38-40-atom4 tRNA-uridine-38-40-atom5" order="1"/> <bond id="tRNA-uridine-38-40-bond5" atomRefs="tRNA-uridine-38-40-atom1 tRNA-uridine-38-40-atom5" order="1"/> <bond id="tRNA-uridine-38-40-bond6" atomRefs="tRNA-uridine-38-40-atom2 tRNA-uridine-38-40-atom6" order="1"/> <bond id="tRNA-uridine-38-40-bond7" atomRefs="tRNA-uridine-38-40-atom1 tRNA-uridine-38-40-atom7" order="1"/> <bond id="tRNA-uridine-38-40-bond8" atomRefs="tRNA-uridine-38-40-atom7 tRNA-uridine-38-40-atom8" order="1"/> <bond id="tRNA-uridine-38-40-bond9" atomRefs="tRNA-uridine-38-40-atom8 tRNA-uridine-38-40-atom9" order="1"/> <bond id="tRNA-uridine-38-40-bond10" atomRefs="tRNA-uridine-38-40-atom9 tRNA-uridine-38-40-atom10" order="1"/> <bond id="tRNA-uridine-38-40-bond11" atomRefs="tRNA-uridine-38-40-atom9 tRNA-uridine-38-40-atom11" order="2"/> <bond id="tRNA-uridine-38-40-bond12" atomRefs="tRNA-uridine-38-40-atom3 tRNA-uridine-38-40-atom12" order="1"/> <bond id="tRNA-uridine-38-40-bond13" atomRefs="tRNA-uridine-38-40-atom13 tRNA-uridine-38-40-atom14" order="2"/> <bond id="tRNA-uridine-38-40-bond14" atomRefs="tRNA-uridine-38-40-atom14 tRNA-uridine-38-40-atom15" order="1"/> <bond id="tRNA-uridine-38-40-bond15" atomRefs="tRNA-uridine-38-40-atom15 tRNA-uridine-38-40-atom16" order="1"/> <bond id="tRNA-uridine-38-40-bond16" atomRefs="tRNA-uridine-38-40-atom16 tRNA-uridine-38-40-atom17" order="1"/> <bond id="tRNA-uridine-38-40-bond17" atomRefs="tRNA-uridine-38-40-atom17 tRNA-uridine-38-40-atom18" order="1"/> <bond id="tRNA-uridine-38-40-bond18" atomRefs="tRNA-uridine-38-40-atom13 tRNA-uridine-38-40-atom18" order="1"/> <bond id="tRNA-uridine-38-40-bond19" atomRefs="tRNA-uridine-38-40-atom16 tRNA-uridine-38-40-atom19" order="2"/> <bond id="tRNA-uridine-38-40-bond20" atomRefs="tRNA-uridine-38-40-atom18 tRNA-uridine-38-40-atom20" order="2"/> <bond id="tRNA-uridine-38-40-bond21" atomRefs="tRNA-uridine-38-40-atom4 tRNA-uridine-38-40-atom15" order="1"/> <bond id="tRNA-uridine-38-40-bond22" atomRefs="tRNA-uridine-38-40-atom6 tRNA-uridine-38-40-atom21" order="1"/> <bond id="tRNA-uridine-38-40-bond23" atomRefs="tRNA-uridine-38-40-atom21 tRNA-uridine-38-40-atom22" order="1"/> <bond id="tRNA-uridine-38-40-bond24" atomRefs="tRNA-uridine-38-40-atom21 tRNA-uridine-38-40-atom23" order="2"/> <bond id="tRNA-uridine-38-40-bond25" atomRefs="tRNA-uridine-38-40-atom21 tRNA-uridine-38-40-atom24" order="1"/> <bond id="tRNA-uridine-38-40-bond26" atomRefs="tRNA-uridine-38-40-atom9 tRNA-uridine-38-40-atom25" order="1"/> <bond id="tRNA-uridine-38-40-bond27" atomRefs="tRNA-uridine-38-40-atom25 tRNA-uridine-38-40-atom26" order="1"/> <bond id="tRNA-uridine-38-40-bond28" atomRefs="tRNA-uridine-38-40-atom22 tRNA-uridine-38-40-atom27" order="1"/> <formula concise=""/> C2(N1(C(=O)NC(=O)C=C1))(OC(COP(O[a tRNA])(=O)[O-])C(OP([O-])(=O)O[a tRNA])C(O)2)
<atom id="PHMB-atom1" elementType="O" x2="3572.0" y2="-2475.0"/> <atom id="PHMB-atom2" elementType="O" x2="0.0" y2="-412.0"/> <atom id="PHMB-atom3" elementType="O" x2="4287.0" y2="-1238.0" formalCharge="-1"/> <atom id="PHMB-atom4" elementType="C" x2="1429.0" y2="-1238.0"/> <atom id="PHMB-atom5" elementType="C" x2="2143.0" y2="0.0"/> <atom id="PHMB-atom6" elementType="C" x2="2143.0" y2="-1650.0"/> <atom id="PHMB-atom7" elementType="C" x2="2858.0" y2="-412.0"/> <atom id="PHMB-atom8" elementType="HG" x2="714.0" y2="0.0"/> <atom id="PHMB-atom9" elementType="C" x2="3572.0" y2="-1650.0"/> <atom id="PHMB-atom10" elementType="C" x2="1429.0" y2="-412.0"/> <atom id="PHMB-atom11" elementType="C" x2="2858.0" y2="-1238.0"/> <bond id="PHMB-bond1" atomRefs="PHMB-atom9 PHMB-atom11" order="1"/> <bond id="PHMB-bond2" atomRefs="PHMB-atom8 PHMB-atom10" order="1"/> <bond id="PHMB-bond3" atomRefs="PHMB-atom11 PHMB-atom7" order="1"/> <bond id="PHMB-bond4" atomRefs="PHMB-atom6 PHMB-atom11" order="2"/> <bond id="PHMB-bond5" atomRefs="PHMB-atom5 PHMB-atom10" order="1"/> <bond id="PHMB-bond6" atomRefs="PHMB-atom7 PHMB-atom5" order="2"/> <bond id="PHMB-bond7" atomRefs="PHMB-atom10 PHMB-atom4" order="2"/> <bond id="PHMB-bond8" atomRefs="PHMB-atom4 PHMB-atom6" order="1"/> <bond id="PHMB-bond9" atomRefs="PHMB-atom3 PHMB-atom9" order="1"/> <bond id="PHMB-bond10" atomRefs="PHMB-atom2 PHMB-atom8" order="1"/> <bond id="PHMB-bond11" atomRefs="PHMB-atom1 PHMB-atom9" order="2"/> <formula concise="H 5 HG 1 C 7 O 3"/> 337.705 C1(C=C(C=CC=1[Hg]O)C(=O)[O-])
<cml> <molecule id="CPD-624" title="an N-acylneuraminate 9-phosphate" formalCharge="-3" dictRef="dictCPD-624"> <atomArray> <atom id="CPD-624-atom1" elementType="C" x2="-5895.0" y2="-5688.0"/> <atom id="CPD-624-atom2" elementType="C" x2="-5895.0" y2="2563.0"/> <atom id="CPD-624-atom3" elementType="C" x2="1250.0" y2="6688.0"/> <atom id="CPD-624-atom4" elementType="C" x2="8395.0" y2="2563.0"/> <atom id="CPD-624-atom5" elementType="C" x2="8395.0" y2="-5688.0"/> <atom id="CPD-624-atom6" elementType="O" x2="1250.0" y2="-9813.0"/> <atom id="CPD-624-atom7" elementType="C" x2="-13039.0" y2="-9813.0"/> <atom id="CPD-624-atom8" elementType="C" x2="-20182.0" y2="-5687.0"/> <atom id="CPD-624-atom9" elementType="O" x2="1250.0" y2="14938.0"/> <atom id="CPD-624-atom10" elementType="N" x2="-13039.0" y2="6688.0"/> <atom id="CPD-624-atom11" elementType="C" x2="-13039.0" y2="14938.0"/> <atom id="CPD-624-atom12" elementType="R" x2="-20182.0" y2="19061.0"/> <atom id="CPD-624-atom13" elementType="O" x2="-5895.0" y2="19061.0"/> <atom id="CPD-624-atom14" elementType="C" x2="-27327.0" y2="-9812.0"/> <atom id="CPD-624-atom15" elementType="O" x2="-13039.0" y2="-18061.0"/> <atom id="CPD-624-atom16" elementType="O" x2="-20182.0" y2="2563.0"/> <atom id="CPD-624-atom17" elementType="O" x2="-34471.0" y2="-5687.0"/> <atom id="CPD-624-atom18" elementType="O" x2="15539.0" y2="-9813.0"/> <atom id="CPD-624-atom19" elementType="C" x2="15375.0" y2="-1291.0"/> <atom id="CPD-624-atom20" elementType="O" x2="22673.0" y2="-5138.0"/> <atom id="CPD-624-atom21" elementType="O" x2="15058.0" y2="6953.0" formalCharge="-1"/> <atom id="CPD-624-atom22" elementType="P" x2="-42721.0" y2="-5687.0"/> <atom id="CPD-624-atom23" elementType="O" x2="-50971.0" y2="-5687.0" formalCharge="-1"/> <atom id="CPD-624-atom24" elementType="O" x2="-42721.0" y2="-13937.0"/> <atom id="CPD-624-atom25" elementType="O" x2="-42721.0" y2="2563.0" formalCharge="-1"/> </atomArray> <bondArray> <bond id="CPD-624-bond1" atomRefs="CPD-624-atom19 CPD-624-atom20" order="2"/> <bond id="CPD-624-bond2" atomRefs="CPD-624-atom19 CPD-624-atom21" order="1"/> <bond id="CPD-624-bond3" atomRefs="CPD-624-atom6 CPD-624-atom1" order="1"/> <bond id="CPD-624-bond4" atomRefs="CPD-624-atom6 CPD-624-atom5" order="1"/> <bond id="CPD-624-bond5" atomRefs="CPD-624-atom1 CPD-624-atom2" order="1"/> <bond id="CPD-624-bond6" atomRefs="CPD-624-atom2 CPD-624-atom3" order="1"/> <bond id="CPD-624-bond7" atomRefs="CPD-624-atom3 CPD-624-atom4" order="1"/> <bond id="CPD-624-bond8" atomRefs="CPD-624-atom4 CPD-624-atom5" order="1"/> <bond id="CPD-624-bond9" atomRefs="CPD-624-atom5 CPD-624-atom18" order="1"/> <bond id="CPD-624-bond10" atomRefs="CPD-624-atom5 CPD-624-atom19" order="1"/> <bond id="CPD-624-bond11" atomRefs="CPD-624-atom3 CPD-624-atom9" order="1"/> <bond id="CPD-624-bond12" atomRefs="CPD-624-atom2 CPD-624-atom10" order="1"/> <bond id="CPD-624-bond13" atomRefs="CPD-624-atom10 CPD-624-atom11" order="1"/> <bond id="CPD-624-bond14" atomRefs="CPD-624-atom1 CPD-624-atom7" order="1"/> <bond id="CPD-624-bond15" atomRefs="CPD-624-atom7 CPD-624-atom8" order="1"/> <bond id="CPD-624-bond16" atomRefs="CPD-624-atom8 CPD-624-atom14" order="1"/> <bond id="CPD-624-bond17" atomRefs="CPD-624-atom11 CPD-624-atom12" order="1"/> <bond id="CPD-624-bond18" atomRefs="CPD-624-atom11 CPD-624-atom13" order="2"/> <bond id="CPD-624-bond19" atomRefs="CPD-624-atom7 CPD-624-atom15" order="1"/> <bond id="CPD-624-bond20" atomRefs="CPD-624-atom8 CPD-624-atom16" order="1"/> <bond id="CPD-624-bond21" atomRefs="CPD-624-atom14 CPD-624-atom17" order="1"/> <bond id="CPD-624-bond22" atomRefs="CPD-624-atom17 CPD-624-atom22" order="1"/> <bond id="CPD-624-bond23" atomRefs="CPD-624-atom22 CPD-624-atom23" order="1"/> <bond id="CPD-624-bond24" atomRefs="CPD-624-atom22 CPD-624-atom24" order="2"/> <bond id="CPD-624-bond25" atomRefs="CPD-624-atom22 CPD-624-atom25" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([R])NC1(C(O)CC(C([O-])=O)(O)OC(C(O)C(O)COP([O-])(=O)[O-])1)</string> </molecule> </cml>
<cml> <molecule id="Monocarboxylates" title="a monocarboxylate" formalCharge="-1" dictRef="dictMonocarboxylates"> <atomArray> <atom id="Monocarboxylates-atom1" elementType="O" x2="2425.0" y2="-2100.0"/> <atom id="Monocarboxylates-atom2" elementType="O" x2="1212.0" y2="0.0" formalCharge="-1"/> <atom id="Monocarboxylates-atom3" elementType="R" x2="0.0" y2="-2100.0"/> <atom id="Monocarboxylates-atom4" elementType="C" x2="1212.0" y2="-1400.0"/> </atomArray> <bondArray> <bond id="Monocarboxylates-bond1" atomRefs="Monocarboxylates-atom3 Monocarboxylates-atom4" order="1"/> <bond id="Monocarboxylates-bond2" atomRefs="Monocarboxylates-atom2 Monocarboxylates-atom4" order="1"/> <bond id="Monocarboxylates-bond3" atomRefs="Monocarboxylates-atom1 Monocarboxylates-atom4" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([O-])[R]</string> </molecule> </cml>
<atom id="D-GLUCOSAMINE-6-P-atom1" elementType="N" x2="5244.0" y2="-825.0" formalCharge="1"/> <atom id="D-GLUCOSAMINE-6-P-atom2" elementType="O" x2="825.0" y2="-1294.0"/> <atom id="D-GLUCOSAMINE-6-P-atom3" elementType="O" x2="5244.0" y2="-2475.0"/> <atom id="D-GLUCOSAMINE-6-P-atom4" elementType="O" x2="3814.0" y2="0.0"/> <atom id="D-GLUCOSAMINE-6-P-atom5" elementType="O" x2="2385.0" y2="-825.0"/> <atom id="D-GLUCOSAMINE-6-P-atom6" elementType="O" x2="825.0" y2="-2944.0" formalCharge="-1"/> <atom id="D-GLUCOSAMINE-6-P-atom7" elementType="O" x2="0.0" y2="-2101.0" formalCharge="-1"/> <atom id="D-GLUCOSAMINE-6-P-atom8" elementType="C" x2="2385.0" y2="-2475.0"/> <atom id="D-GLUCOSAMINE-6-P-atom9" elementType="O" x2="1649.0" y2="-2102.0"/> <atom id="D-GLUCOSAMINE-6-P-atom10" elementType="O" x2="3814.0" y2="-2475.0"/> <atom id="D-GLUCOSAMINE-6-P-atom11" elementType="C" x2="4529.0" y2="-1238.0"/> <atom id="D-GLUCOSAMINE-6-P-atom12" elementType="C" x2="4529.0" y2="-2062.0"/> <atom id="D-GLUCOSAMINE-6-P-atom13" elementType="C" x2="3814.0" y2="-825.0"/> <atom id="D-GLUCOSAMINE-6-P-atom14" elementType="C" x2="3100.0" y2="-1238.0"/> <atom id="D-GLUCOSAMINE-6-P-atom15" elementType="C" x2="3100.0" y2="-2062.0"/> <atom id="D-GLUCOSAMINE-6-P-atom16" elementType="P" x2="825.0" y2="-2119.0"/> <bond id="D-GLUCOSAMINE-6-P-bond1" atomRefs="D-GLUCOSAMINE-6-P-atom14 D-GLUCOSAMINE-6-P-atom15" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond2" atomRefs="D-GLUCOSAMINE-6-P-atom13 D-GLUCOSAMINE-6-P-atom14" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond3" atomRefs="D-GLUCOSAMINE-6-P-atom11 D-GLUCOSAMINE-6-P-atom13" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond4" atomRefs="D-GLUCOSAMINE-6-P-atom11 D-GLUCOSAMINE-6-P-atom12" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond5" atomRefs="D-GLUCOSAMINE-6-P-atom10 D-GLUCOSAMINE-6-P-atom15" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond6" atomRefs="D-GLUCOSAMINE-6-P-atom10 D-GLUCOSAMINE-6-P-atom12" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond7" atomRefs="D-GLUCOSAMINE-6-P-atom9 D-GLUCOSAMINE-6-P-atom16" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond8" atomRefs="D-GLUCOSAMINE-6-P-atom15 D-GLUCOSAMINE-6-P-atom8" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond9" atomRefs="D-GLUCOSAMINE-6-P-atom8 D-GLUCOSAMINE-6-P-atom9" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond10" atomRefs="D-GLUCOSAMINE-6-P-atom7 D-GLUCOSAMINE-6-P-atom16" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond11" atomRefs="D-GLUCOSAMINE-6-P-atom6 D-GLUCOSAMINE-6-P-atom16" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond12" atomRefs="D-GLUCOSAMINE-6-P-atom14 D-GLUCOSAMINE-6-P-atom5" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond13" atomRefs="D-GLUCOSAMINE-6-P-atom13 D-GLUCOSAMINE-6-P-atom4" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond14" atomRefs="D-GLUCOSAMINE-6-P-atom12 D-GLUCOSAMINE-6-P-atom3" order="1"/> <bond id="D-GLUCOSAMINE-6-P-bond15" atomRefs="D-GLUCOSAMINE-6-P-atom2 D-GLUCOSAMINE-6-P-atom16" order="2"/> <bond id="D-GLUCOSAMINE-6-P-bond16" atomRefs="D-GLUCOSAMINE-6-P-atom11 D-GLUCOSAMINE-6-P-atom1" order="1"/> <formula concise="H 13 P 1 C 6 O 8 N 1"/> 258.144 C(OP(=O)([O-])[O-])C1(OC(O)C([N+])C(O)C(O)1)
<cml> <molecule id="NADH-P-OR-NOP" title="NAD(P)H" formalCharge="0" dictRef="dictNADH-P-OR-NOP"> <atomArray> <atom id="NADH-P-OR-NOP-atom1" elementType="NAD-P-OR-NOP" x2="-27700.0" y2="884.0"/> <atom id="NADH-P-OR-NOP-atom2" elementType="H" x2="-21308.0" y2="-4331.0"/> </atomArray> <bondArray> <bond id="NADH-P-OR-NOP-bond1" atomRefs="NADH-P-OR-NOP-atom1 NADH-P-OR-NOP-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">[NAD(P)+H]</string> </molecule> </cml>
<atom id="CANAVANINE-atom1" elementType="N" x2="5715.0" y2="-825.0" formalCharge="1"/> <atom id="CANAVANINE-atom2" elementType="N" x2="5000.0" y2="-2062.0"/> <atom id="CANAVANINE-atom3" elementType="N" x2="1429.0" y2="0.0" formalCharge="1"/> <atom id="CANAVANINE-atom4" elementType="O" x2="714.0" y2="-2062.0"/> <atom id="CANAVANINE-atom5" elementType="O" x2="0.0" y2="-825.0" formalCharge="-1"/> <atom id="CANAVANINE-atom6" elementType="C" x2="2858.0" y2="-825.0"/> <atom id="CANAVANINE-atom7" elementType="C" x2="2143.0" y2="-1237.0"/> <atom id="CANAVANINE-atom8" elementType="N" x2="4286.0" y2="-825.0"/> <atom id="CANAVANINE-atom9" elementType="O" x2="3572.0" y2="-1237.0"/> <atom id="CANAVANINE-atom10" elementType="C" x2="5000.0" y2="-1237.0"/> <atom id="CANAVANINE-atom11" elementType="C" x2="714.0" y2="-1237.0"/> <atom id="CANAVANINE-atom12" elementType="C" x2="1429.0" y2="-825.0"/> <bond id="CANAVANINE-bond1" atomRefs="CANAVANINE-atom11 CANAVANINE-atom12" order="1"/> <bond id="CANAVANINE-bond2" atomRefs="CANAVANINE-atom8 CANAVANINE-atom10" order="1"/> <bond id="CANAVANINE-bond3" atomRefs="CANAVANINE-atom8 CANAVANINE-atom9" order="1"/> <bond id="CANAVANINE-bond4" atomRefs="CANAVANINE-atom7 CANAVANINE-atom12" order="1"/> <bond id="CANAVANINE-bond5" atomRefs="CANAVANINE-atom6 CANAVANINE-atom9" order="1"/> <bond id="CANAVANINE-bond6" atomRefs="CANAVANINE-atom6 CANAVANINE-atom7" order="1"/> <bond id="CANAVANINE-bond7" atomRefs="CANAVANINE-atom5 CANAVANINE-atom11" order="1"/> <bond id="CANAVANINE-bond8" atomRefs="CANAVANINE-atom4 CANAVANINE-atom11" order="2"/> <bond id="CANAVANINE-bond9" atomRefs="CANAVANINE-atom3 CANAVANINE-atom12" order="1"/> <bond id="CANAVANINE-bond10" atomRefs="CANAVANINE-atom2 CANAVANINE-atom10" order="1"/> <bond id="CANAVANINE-bond11" atomRefs="CANAVANINE-atom1 CANAVANINE-atom10" order="2"/> <formula concise="H 13 C 5 O 3 N 4"/> 177.183 C(CC([N+])C(=O)[O-])ONC(=[N+])N
<cml> <molecule id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D" title="N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2" formalCharge="0" dictRef="dictN-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D"> <atomArray> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom1" elementType="C" x2="572270.0" y2="0.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom2" elementType="O" x2="330400.0" y2="-1580.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom3" elementType="O" x2="938180.0" y2="-562040.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom4" elementType="O" x2="28710.0" y2="-898660.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom5" elementType="O" x2="238060.0" y2="-1303440.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom6" elementType="O" x2="935760.0" y2="-151180.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom7" elementType="O" x2="4310.0" y2="-481670.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom8" elementType="O" x2="677790.0" y2="-42310.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom9" elementType="O" x2="248920.0" y2="-345410.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom10" elementType="O" x2="245410.0" y2="-909060.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom11" elementType="O" x2="730380.0" y2="-909060.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom12" elementType="R" x2="854130.0" y2="-1123600.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom13" elementType="C" x2="971650.0" y2="-426100.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom14" elementType="C" x2="0.0" y2="-761630.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom15" elementType="C" x2="233890.0" y2="-1163510.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom16" elementType="N" x2="454520.0" y2="-211280.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom17" elementType="O" x2="730380.0" y2="-1189060.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom18" elementType="O" x2="487890.0" y2="-1189060.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom19" elementType="O" x2="729840.0" y2="-459070.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom20" elementType="O" x2="242460.0" y2="-765360.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom21" elementType="O" x2="489220.0" y2="-489120.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom22" elementType="O" x2="484920.0" y2="-769090.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom23" elementType="C" x2="451790.0" y2="-71310.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom24" elementType="C" x2="824120.0" y2="-235660.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom25" elementType="C" x2="124460.0" y2="-553520.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom26" elementType="C" x2="695140.0" y2="-181230.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom27" elementType="C" x2="246760.0" y2="-485400.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom28" elementType="C" x2="366650.0" y2="-979060.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom29" elementType="C" x2="609140.0" y2="-979060.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom30" elementType="C" x2="841470.0" y2="-374580.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom31" elementType="C" x2="122310.0" y2="-693510.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom32" elementType="C" x2="366650.0" y2="-1119060.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom33" elementType="C" x2="609140.0" y2="-1119060.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom34" elementType="C" x2="600860.0" y2="-404640.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom35" elementType="C" x2="364760.0" y2="-697240.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom36" elementType="C" x2="583510.0" y2="-265720.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom37" elementType="C" x2="487890.0" y2="-909060.0"/> <atom id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom38" elementType="C" x2="366920.0" y2="-557250.0"/> </atomArray> <bondArray> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond1" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom35 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom38" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond2" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom34 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom36" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond3" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom29 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom37" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond4" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom29 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom33" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond5" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom28 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom37" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond6" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom28 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom32" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond7" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom27 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom38" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond8" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom26 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom36" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond9" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom25 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom31" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond10" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom25 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom27" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond11" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom24 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom30" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond12" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom24 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom26" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond13" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom37 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom22" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond14" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom22 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom35" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond15" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom38 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom21" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond16" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom21 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom34" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond17" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom20 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom35" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond18" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom20 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom31" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond19" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom19 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom34" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond20" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom19 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom30" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond21" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom18 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom33" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond22" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom18 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom32" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond23" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom33 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom17" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond24" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom36 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom16" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond25" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom16 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom23" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond26" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom32 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom15" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond27" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom31 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom14" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond28" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom30 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom13" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond29" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom12 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom17" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond30" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom29 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom11" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond31" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom28 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom10" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond32" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom27 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom9" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond33" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom26 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom8" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond34" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom25 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom7" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond35" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom24 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom6" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond36" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom5 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom15" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond37" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom4 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom14" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond38" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom3 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom13" order="1"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond39" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom2 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom23" order="2"/> <bond id="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-bond40" atomRefs="N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom1 N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D-atom23" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(=O)NC3(C(O)C(O)C(CO)OC(OC2(C(O)C(O)C(CO)OC(OC1(C(O)C(CO)OC(O[R])C(O)1))2))3)</string> </molecule> </cml>
<cml> <molecule id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL" title="glycoprotein N-acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactose" formalCharge="0" dictRef="dictGLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL"> <atomArray> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom1" elementType="C" x2="5776.0" y2="-990.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom2" elementType="C" x2="5710.0" y2="-5000.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom3" elementType="O" x2="5033.0" y2="-2195.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom4" elementType="O" x2="0.0" y2="-7607.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom5" elementType="O" x2="660.0" y2="-1865.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom6" elementType="O" x2="1485.0" y2="-693.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom7" elementType="O" x2="0.0" y2="-5132.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom8" elementType="O" x2="2904.0" y2="0.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom9" elementType="O" x2="5644.0" y2="-3350.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom10" elementType="O" x2="1435.0" y2="-4307.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom11" elementType="O" x2="2789.0" y2="-3482.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom12" elementType="R" x2="3680.0" y2="-6782.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom13" elementType="C" x2="0.0" y2="-6782.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom14" elementType="C" x2="1336.0" y2="-2343.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom15" elementType="N" x2="4323.0" y2="-957.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom16" elementType="O" x2="2855.0" y2="-6782.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom17" elementType="O" x2="4290.0" y2="-5066.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom18" elementType="O" x2="1435.0" y2="-6782.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom19" elementType="O" x2="2756.0" y2="-2459.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom20" elementType="O" x2="2855.0" y2="-5132.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom21" elementType="O" x2="4208.0" y2="-2591.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom22" elementType="C" x2="5033.0" y2="-1369.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom23" elementType="C" x2="4984.0" y2="-4621.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom24" elementType="C" x2="2079.0" y2="-1172.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom25" elementType="C" x2="709.0" y2="-5544.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom26" elementType="C" x2="2904.0" y2="-825.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom27" elementType="C" x2="4984.0" y2="-3795.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom28" elementType="C" x2="1435.0" y2="-5132.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom29" elementType="C" x2="3548.0" y2="-3861.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom30" elementType="C" x2="709.0" y2="-6369.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom31" elementType="C" x2="2079.0" y2="-1997.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom32" elementType="C" x2="3548.0" y2="-4686.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom33" elementType="C" x2="2145.0" y2="-6369.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom34" elementType="C" x2="3498.0" y2="-2112.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom35" elementType="C" x2="3498.0" y2="-1304.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom36" elementType="C" x2="4208.0" y2="-3416.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom37" elementType="C" x2="2145.0" y2="-5544.0"/> <atom id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom38" elementType="Protein" x2="4505.0" y2="-6782.0"/> </atomArray> <bondArray> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond1" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom34 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom35" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond2" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom33 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom37" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond3" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom29 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom36" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond4" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom29 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom32" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond5" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom28 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom37" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond6" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom27 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom36" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond7" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom26 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom35" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond8" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom25 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom30" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond9" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom25 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom28" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond10" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom24 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom31" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond11" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom24 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom26" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond12" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom23 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom27" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond13" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom36 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom21" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond14" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom34 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom21" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond15" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom37 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom20" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond16" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom32 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom20" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond17" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom19 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom34" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond18" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom19 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom31" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond19" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom18 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom33" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond20" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom18 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom30" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond21" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom17 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom32" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond22" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom17 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom23" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond23" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom33 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom16" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond24" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom35 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom15" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond25" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom15 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom22" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond26" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom31 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom14" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond27" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom30 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom13" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond28" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom12 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom16" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond29" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom29 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom11" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond30" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom28 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom10" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond31" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom27 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom9" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond32" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom26 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom8" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond33" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom25 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom7" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond34" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom24 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom6" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond35" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom5 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom14" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond36" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom4 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom13" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond37" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom3 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom22" order="2"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond38" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom23 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom2" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond39" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom1 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom22" order="1"/> <bond id="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-bond40" atomRefs="GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom12 GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL-atom38" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(=O)NC3(C(O)C(O)C(CO)OC(OC2(C(O)C(C)OC(OC1(C(O)C(O)C(CO)OC(O[R][Protein])1))C(O)2))3)</string> </molecule> </cml>
<cml> <molecule id="L-1-PHOSPHATIDYL-GLYCEROL-P" title="an L-1-phosphatidylglycerol-phosphate" formalCharge="-3" dictRef="dictL-1-PHOSPHATIDYL-GLYCEROL-P"> <atomArray> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom1" elementType="P" x2="7422.0" y2="-2929.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom2" elementType="O" x2="8247.0" y2="-2933.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom3" elementType="O" x2="7426.0" y2="-2104.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom4" elementType="P" x2="11936.0" y2="-2967.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom5" elementType="O" x2="12761.0" y2="-2971.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom6" elementType="C" x2="10390.0" y2="-3366.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom7" elementType="C" x2="8962.0" y2="-3346.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom8" elementType="O" x2="11111.0" y2="-2963.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom9" elementType="O" x2="11940.0" y2="-2142.0" formalCharge="-1"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom10" elementType="O" x2="11932.0" y2="-3792.0" formalCharge="-1"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom11" elementType="C" x2="9682.0" y2="-2943.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom12" elementType="O" x2="7418.0" y2="-3754.0" formalCharge="-1"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom13" elementType="O" x2="9693.0" y2="-2118.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom14" elementType="O" x2="6597.0" y2="-2925.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom15" elementType="R1" x2="2311.0" y2="-2925.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom16" elementType="C" x2="3025.0" y2="-3338.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom17" elementType="O" x2="3739.0" y2="-2925.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom18" elementType="C" x2="4454.0" y2="-3338.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom19" elementType="C" x2="5168.0" y2="-2925.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom20" elementType="C" x2="5883.0" y2="-3338.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom21" elementType="O" x2="3025.0" y2="-4162.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom22" elementType="O" x2="5168.0" y2="-2100.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom23" elementType="C" x2="4454.0" y2="-1688.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom24" elementType="R2" x2="3739.0" y2="-2100.0"/> <atom id="L-1-PHOSPHATIDYL-GLYCEROL-P-atom25" elementType="O" x2="4454.0" y2="-862.0"/> </atomArray> <bondArray> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond1" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom14 L-1-PHOSPHATIDYL-GLYCEROL-P-atom1" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond2" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom11 L-1-PHOSPHATIDYL-GLYCEROL-P-atom13" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond3" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom11 L-1-PHOSPHATIDYL-GLYCEROL-P-atom7" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond4" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom11 L-1-PHOSPHATIDYL-GLYCEROL-P-atom6" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond5" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom8 L-1-PHOSPHATIDYL-GLYCEROL-P-atom4" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond6" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom6 L-1-PHOSPHATIDYL-GLYCEROL-P-atom8" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond7" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom4 L-1-PHOSPHATIDYL-GLYCEROL-P-atom10" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond8" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom4 L-1-PHOSPHATIDYL-GLYCEROL-P-atom5" order="2"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond9" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom4 L-1-PHOSPHATIDYL-GLYCEROL-P-atom9" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond10" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom1 L-1-PHOSPHATIDYL-GLYCEROL-P-atom3" order="2"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond11" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom1 L-1-PHOSPHATIDYL-GLYCEROL-P-atom12" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond12" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom15 L-1-PHOSPHATIDYL-GLYCEROL-P-atom16" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond13" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom16 L-1-PHOSPHATIDYL-GLYCEROL-P-atom17" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond14" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom17 L-1-PHOSPHATIDYL-GLYCEROL-P-atom18" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond15" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom18 L-1-PHOSPHATIDYL-GLYCEROL-P-atom19" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond16" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom19 L-1-PHOSPHATIDYL-GLYCEROL-P-atom20" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond17" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom16 L-1-PHOSPHATIDYL-GLYCEROL-P-atom21" order="2"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond18" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom20 L-1-PHOSPHATIDYL-GLYCEROL-P-atom14" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond19" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom19 L-1-PHOSPHATIDYL-GLYCEROL-P-atom22" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond20" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom1 L-1-PHOSPHATIDYL-GLYCEROL-P-atom2" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond21" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom2 L-1-PHOSPHATIDYL-GLYCEROL-P-atom7" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond22" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom22 L-1-PHOSPHATIDYL-GLYCEROL-P-atom23" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond23" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom23 L-1-PHOSPHATIDYL-GLYCEROL-P-atom24" order="1"/> <bond id="L-1-PHOSPHATIDYL-GLYCEROL-P-bond24" atomRefs="L-1-PHOSPHATIDYL-GLYCEROL-P-atom23 L-1-PHOSPHATIDYL-GLYCEROL-P-atom25" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP([O-])(=O)[O-])C(COP([O-])(=O)OCC(OC(=O)[R2])COC(=O)[R1])O</string> </molecule> </cml>
<atom id="L-ASPARTATE-atom1" elementType="O" x2="10451.0" y2="-11270.0"/> <atom id="L-ASPARTATE-atom2" elementType="C" x2="10451.0" y2="-3020.0"/> <atom id="L-ASPARTATE-atom3" elementType="O" x2="17596.0" y2="1105.0" formalCharge="-1"/> <atom id="L-ASPARTATE-atom4" elementType="C" x2="3307.0" y2="1105.0"/> <atom id="L-ASPARTATE-atom5" elementType="N" x2="3307.0" y2="9355.0" formalCharge="1"/> <atom id="L-ASPARTATE-atom6" elementType="C" x2="-3838.0" y2="-3020.0"/> <atom id="L-ASPARTATE-atom7" elementType="C" x2="-10983.0" y2="1105.0"/> <atom id="L-ASPARTATE-atom8" elementType="O" x2="-10983.0" y2="9355.0"/> <atom id="L-ASPARTATE-atom9" elementType="O" x2="-18128.0" y2="-3020.0" formalCharge="-1"/> <bond id="L-ASPARTATE-bond1" atomRefs="L-ASPARTATE-atom2 L-ASPARTATE-atom1" order="2"/> <bond id="L-ASPARTATE-bond2" atomRefs="L-ASPARTATE-atom3 L-ASPARTATE-atom2" order="1"/> <bond id="L-ASPARTATE-bond3" atomRefs="L-ASPARTATE-atom4 L-ASPARTATE-atom2" order="1"/> <bond id="L-ASPARTATE-bond4" atomRefs="L-ASPARTATE-atom4 L-ASPARTATE-atom5" order="1"/> <bond id="L-ASPARTATE-bond5" atomRefs="L-ASPARTATE-atom6 L-ASPARTATE-atom4" order="1"/> <bond id="L-ASPARTATE-bond6" atomRefs="L-ASPARTATE-atom7 L-ASPARTATE-atom6" order="1"/> <bond id="L-ASPARTATE-bond7" atomRefs="L-ASPARTATE-atom8 L-ASPARTATE-atom7" order="2"/> <bond id="L-ASPARTATE-bond8" atomRefs="L-ASPARTATE-atom9 L-ASPARTATE-atom7" order="1"/> <formula concise="H 6 N 1 C 4 O 4"/> 132.096 C(C(CC([O-])=O)[N+])([O-])=O
<atom id="ADENOSINE-atom1" elementType="C" x2="-26128.0" y2="6749.0"/> <atom id="ADENOSINE-atom2" elementType="C" x2="-17879.0" y2="6606.0"/> <atom id="ADENOSINE-atom3" elementType="C" x2="-15467.0" y2="-1282.0"/> <atom id="ADENOSINE-atom4" elementType="O" x2="-30345.0" y2="-14697.0"/> <atom id="ADENOSINE-atom5" elementType="O" x2="-30862.0" y2="13506.0"/> <atom id="ADENOSINE-atom6" elementType="O" x2="-12916.0" y2="13197.0"/> <atom id="ADENOSINE-atom7" elementType="C" x2="-2873.0" y2="-28235.0"/> <atom id="ADENOSINE-atom8" elementType="C" x2="-17125.0" y2="-29268.0"/> <atom id="ADENOSINE-atom9" elementType="C" x2="-10894.0" y2="-16410.0"/> <atom id="ADENOSINE-atom10" elementType="C" x2="-3469.0" y2="-20006.0"/> <atom id="ADENOSINE-atom11" elementType="C" x2="-1648.0" y2="-6782.0"/> <atom id="ADENOSINE-atom12" elementType="N" x2="-9767.0" y2="-8237.0"/> <atom id="ADENOSINE-atom13" elementType="N" x2="2245.0" y2="-14056.0"/> <atom id="ADENOSINE-atom14" elementType="N" x2="-17721.0" y2="-21040.0"/> <atom id="ADENOSINE-atom15" elementType="N" x2="-9701.0" y2="-32866.0"/> <atom id="ADENOSINE-atom16" elementType="N" x2="4552.0" y2="-31832.0"/> <atom id="ADENOSINE-atom17" elementType="O" x2="-22224.0" y2="-6015.0"/> <atom id="ADENOSINE-atom18" elementType="C" x2="-28813.0" y2="-1052.0"/> <atom id="ADENOSINE-atom19" elementType="C" x2="-33308.0" y2="-7970.0"/> <bond id="ADENOSINE-bond1" atomRefs="ADENOSINE-atom17 ADENOSINE-atom18" order="1"/> <bond id="ADENOSINE-bond2" atomRefs="ADENOSINE-atom17 ADENOSINE-atom3" order="1"/> <bond id="ADENOSINE-bond3" atomRefs="ADENOSINE-atom18 ADENOSINE-atom1" order="1"/> <bond id="ADENOSINE-bond4" atomRefs="ADENOSINE-atom1 ADENOSINE-atom2" order="1"/> <bond id="ADENOSINE-bond5" atomRefs="ADENOSINE-atom2 ADENOSINE-atom3" order="1"/> <bond id="ADENOSINE-bond6" atomRefs="ADENOSINE-atom1 ADENOSINE-atom5" order="1"/> <bond id="ADENOSINE-bond7" atomRefs="ADENOSINE-atom2 ADENOSINE-atom6" order="1"/> <bond id="ADENOSINE-bond8" atomRefs="ADENOSINE-atom3 ADENOSINE-atom12" order="1"/> <bond id="ADENOSINE-bond9" atomRefs="ADENOSINE-atom7 ADENOSINE-atom10" order="1"/> <bond id="ADENOSINE-bond10" atomRefs="ADENOSINE-atom15 ADENOSINE-atom7" order="2"/> <bond id="ADENOSINE-bond11" atomRefs="ADENOSINE-atom8 ADENOSINE-atom15" order="1"/> <bond id="ADENOSINE-bond12" atomRefs="ADENOSINE-atom14 ADENOSINE-atom8" order="2"/> <bond id="ADENOSINE-bond13" atomRefs="ADENOSINE-atom9 ADENOSINE-atom14" order="1"/> <bond id="ADENOSINE-bond14" atomRefs="ADENOSINE-atom9 ADENOSINE-atom12" order="1"/> <bond id="ADENOSINE-bond15" atomRefs="ADENOSINE-atom10 ADENOSINE-atom9" order="2"/> <bond id="ADENOSINE-bond16" atomRefs="ADENOSINE-atom13 ADENOSINE-atom10" order="1"/> <bond id="ADENOSINE-bond17" atomRefs="ADENOSINE-atom11 ADENOSINE-atom13" order="2"/> <bond id="ADENOSINE-bond18" atomRefs="ADENOSINE-atom12 ADENOSINE-atom11" order="1"/> <bond id="ADENOSINE-bond19" atomRefs="ADENOSINE-atom7 ADENOSINE-atom16" order="1"/> <bond id="ADENOSINE-bond20" atomRefs="ADENOSINE-atom18 ADENOSINE-atom19" order="1"/> <bond id="ADENOSINE-bond21" atomRefs="ADENOSINE-atom19 ADENOSINE-atom4" order="1"/> <formula concise="H 13 N 5 O 4 C 10"/> 267.244 C3(=NC1(=C(N=CN1C2(C(O)C(O)C(CO)O2))C(N)=N3))
<cml> <molecule id="PHOSPHATIDYLCHOLINE" title="a phosphatidylcholine" formalCharge="0" dictRef="dictPHOSPHATIDYLCHOLINE"> <atomArray> <atom id="PHOSPHATIDYLCHOLINE-atom1" elementType="C" x2="24676.0" y2="-32926.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom2" elementType="O" x2="-41312.0" y2="-4057.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom3" elementType="C" x2="41176.0" y2="-32926.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom4" elementType="C" x2="-16843.0" y2="-18764.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom5" elementType="O" x2="12166.0" y2="-25779.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom6" elementType="O" x2="-21102.0" y2="-25779.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom7" elementType="O" x2="3916.0" y2="-34165.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom8" elementType="C" x2="-8593.0" y2="-18764.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom9" elementType="N" x2="32926.0" y2="-32926.0" formalCharge="1"/> <atom id="PHOSPHATIDYLCHOLINE-atom10" elementType="O" x2="-29075.0" y2="-11481.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom11" elementType="O" x2="-4329.0" y2="-25779.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom12" elementType="O" x2="3916.0" y2="-17529.0" formalCharge="-1"/> <atom id="PHOSPHATIDYLCHOLINE-atom13" elementType="R1" x2="-28803.0" y2="3094.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom14" elementType="C" x2="-20829.0" y2="-11481.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom15" elementType="P" x2="3916.0" y2="-25779.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom16" elementType="C" x2="-29352.0" y2="-25779.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom17" elementType="C" x2="20416.0" y2="-25779.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom18" elementType="C" x2="32926.0" y2="-24676.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom19" elementType="R2" x2="-33339.0" y2="-18355.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom20" elementType="C" x2="-33062.0" y2="-4057.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom21" elementType="O" x2="-33611.0" y2="-32649.0"/> <atom id="PHOSPHATIDYLCHOLINE-atom22" elementType="C" x2="32926.0" y2="-41312.0"/> </atomArray> <bondArray> <bond id="PHOSPHATIDYLCHOLINE-bond1" atomRefs="PHOSPHATIDYLCHOLINE-atom22 PHOSPHATIDYLCHOLINE-atom9" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond2" atomRefs="PHOSPHATIDYLCHOLINE-atom21 PHOSPHATIDYLCHOLINE-atom16" order="2"/> <bond id="PHOSPHATIDYLCHOLINE-bond3" atomRefs="PHOSPHATIDYLCHOLINE-atom19 PHOSPHATIDYLCHOLINE-atom16" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond4" atomRefs="PHOSPHATIDYLCHOLINE-atom18 PHOSPHATIDYLCHOLINE-atom9" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond5" atomRefs="PHOSPHATIDYLCHOLINE-atom17 PHOSPHATIDYLCHOLINE-atom5" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond6" atomRefs="PHOSPHATIDYLCHOLINE-atom17 PHOSPHATIDYLCHOLINE-atom1" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond7" atomRefs="PHOSPHATIDYLCHOLINE-atom14 PHOSPHATIDYLCHOLINE-atom4" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond8" atomRefs="PHOSPHATIDYLCHOLINE-atom14 PHOSPHATIDYLCHOLINE-atom10" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond9" atomRefs="PHOSPHATIDYLCHOLINE-atom13 PHOSPHATIDYLCHOLINE-atom20" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond10" atomRefs="PHOSPHATIDYLCHOLINE-atom12 PHOSPHATIDYLCHOLINE-atom15" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond11" atomRefs="PHOSPHATIDYLCHOLINE-atom11 PHOSPHATIDYLCHOLINE-atom15" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond12" atomRefs="PHOSPHATIDYLCHOLINE-atom11 PHOSPHATIDYLCHOLINE-atom8" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond13" atomRefs="PHOSPHATIDYLCHOLINE-atom10 PHOSPHATIDYLCHOLINE-atom20" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond14" atomRefs="PHOSPHATIDYLCHOLINE-atom8 PHOSPHATIDYLCHOLINE-atom4" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond15" atomRefs="PHOSPHATIDYLCHOLINE-atom7 PHOSPHATIDYLCHOLINE-atom15" order="2"/> <bond id="PHOSPHATIDYLCHOLINE-bond16" atomRefs="PHOSPHATIDYLCHOLINE-atom4 PHOSPHATIDYLCHOLINE-atom6" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond17" atomRefs="PHOSPHATIDYLCHOLINE-atom6 PHOSPHATIDYLCHOLINE-atom16" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond18" atomRefs="PHOSPHATIDYLCHOLINE-atom5 PHOSPHATIDYLCHOLINE-atom15" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond19" atomRefs="PHOSPHATIDYLCHOLINE-atom3 PHOSPHATIDYLCHOLINE-atom9" order="1"/> <bond id="PHOSPHATIDYLCHOLINE-bond20" atomRefs="PHOSPHATIDYLCHOLINE-atom2 PHOSPHATIDYLCHOLINE-atom20" order="2"/> <bond id="PHOSPHATIDYLCHOLINE-bond21" atomRefs="PHOSPHATIDYLCHOLINE-atom1 PHOSPHATIDYLCHOLINE-atom9" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([N+](C)(C)C)COP(=O)(OCC(OC([R2])=O)COC(=O)[R1])[O-]</string> </molecule> </cml>
<atom id="NADP-atom1" elementType="O" x2="53130.0" y2="-33049.0"/> <atom id="NADP-atom2" elementType="O" x2="72891.0" y2="-13253.0"/> <atom id="NADP-atom3" elementType="O" x2="53105.0" y2="-16639.0" formalCharge="-1"/> <atom id="NADP-atom4" elementType="C" x2="99778.0" y2="-47867.0"/> <atom id="NADP-atom5" elementType="C" x2="67454.0" y2="-30291.0"/> <atom id="NADP-atom6" elementType="N" x2="94969.0" y2="-54609.0"/> <atom id="NADP-atom7" elementType="N" x2="79875.0" y2="-39567.0"/> <atom id="NADP-atom8" elementType="O" x2="61335.0" y2="-24826.0"/> <atom id="NADP-atom9" elementType="O" x2="81839.0" y2="-32502.0"/> <atom id="NADP-atom10" elementType="C" x2="72769.0" y2="-43761.0"/> <atom id="NADP-atom11" elementType="C" x2="79875.0" y2="-56161.0"/> <atom id="NADP-atom12" elementType="C" x2="87072.0" y2="-52058.0"/> <atom id="NADP-atom13" elementType="C" x2="87072.0" y2="-43761.0"/> <atom id="NADP-atom14" elementType="C" x2="75247.0" y2="-27725.0"/> <atom id="NADP-atom15" elementType="C" x2="77737.0" y2="-19874.0"/> <atom id="NADP-atom16" elementType="C" x2="85987.0" y2="-19874.0"/> <atom id="NADP-atom17" elementType="C" x2="88524.0" y2="-27725.0"/> <atom id="NADP-atom18" elementType="N" x2="72769.0" y2="-52058.0"/> <atom id="NADP-atom19" elementType="N" x2="94949.0" y2="-41282.0"/> <atom id="NADP-atom20" elementType="P" x2="53121.0" y2="-24844.0"/> <atom id="NADP-atom21" elementType="N" x2="79852.0" y2="-64411.0"/> <atom id="NADP-atom22" elementType="O" x2="44916.0" y2="-24844.0"/> <atom id="NADP-atom23" elementType="O" x2="36666.0" y2="-33112.0"/> <atom id="NADP-atom24" elementType="O" x2="36641.0" y2="-16612.0" formalCharge="-1"/> <atom id="NADP-atom25" elementType="P" x2="36657.0" y2="-24862.0"/> <atom id="NADP-atom26" elementType="O" x2="90842.0" y2="-13204.0"/> <atom id="NADP-atom27" elementType="P" x2="99092.0" y2="-13204.0"/> <atom id="NADP-atom28" elementType="O" x2="99092.0" y2="-21454.0"/> <atom id="NADP-atom29" elementType="O" x2="107342.0" y2="-13204.0" formalCharge="-1"/> <atom id="NADP-atom30" elementType="O" x2="99092.0" y2="-4954.0" formalCharge="-1"/> <atom id="NADP-atom31" elementType="C" x2="14118.0" y2="-24811.0"/> <atom id="NADP-atom32" elementType="C" x2="769.0" y2="-24811.0"/> <atom id="NADP-atom33" elementType="C" x2="3318.0" y2="-16965.0"/> <atom id="NADP-atom34" elementType="C" x2="11568.0" y2="-16965.0"/> <atom id="NADP-atom35" elementType="O" x2="7443.0" y2="-29660.0"/> <atom id="NADP-atom36" elementType="O" x2="-1531.0" y2="-10291.0"/> <atom id="NADP-atom37" elementType="O" x2="16418.0" y2="-10291.0"/> <atom id="NADP-atom38" elementType="C" x2="-7077.0" y2="-35610.0"/> <atom id="NADP-atom39" elementType="C" x2="-14222.0" y2="-39735.0"/> <atom id="NADP-atom40" elementType="C" x2="-21367.0" y2="-35610.0"/> <atom id="NADP-atom41" elementType="C" x2="-21367.0" y2="-27360.0"/> <atom id="NADP-atom42" elementType="C" x2="-14222.0" y2="-23235.0"/> <atom id="NADP-atom43" elementType="C" x2="-28511.0" y2="-23235.0"/> <atom id="NADP-atom44" elementType="O" x2="-28511.0" y2="-14985.0"/> <atom id="NADP-atom45" elementType="N" x2="-35656.0" y2="-27360.0"/> <atom id="NADP-atom46" elementType="N" x2="-7077.0" y2="-27360.0" formalCharge="1"/> <atom id="NADP-atom47" elementType="C" x2="21248.0" y2="-28961.0"/> <atom id="NADP-atom48" elementType="O" x2="28407.0" y2="-24862.0"/> <bond id="NADP-bond1" atomRefs="NADP-atom47 NADP-atom48" order="1"/> <bond id="NADP-bond2" atomRefs="NADP-atom31 NADP-atom47" order="1"/> <bond id="NADP-bond3" atomRefs="NADP-atom43 NADP-atom45" order="1"/> <bond id="NADP-bond4" atomRefs="NADP-atom43 NADP-atom44" order="2"/> <bond id="NADP-bond5" atomRefs="NADP-atom41 NADP-atom43" order="1"/> <bond id="NADP-bond6" atomRefs="NADP-atom42 NADP-atom41" order="1"/> <bond id="NADP-bond7" atomRefs="NADP-atom41 NADP-atom40" order="2"/> <bond id="NADP-bond8" atomRefs="NADP-atom40 NADP-atom39" order="1"/> <bond id="NADP-bond9" atomRefs="NADP-atom39 NADP-atom38" order="2"/> <bond id="NADP-bond10" atomRefs="NADP-atom38 NADP-atom46" order="1"/> <bond id="NADP-bond11" atomRefs="NADP-atom46 NADP-atom42" order="2"/> <bond id="NADP-bond12" atomRefs="NADP-atom34 NADP-atom37" order="1"/> <bond id="NADP-bond13" atomRefs="NADP-atom33 NADP-atom36" order="1"/> <bond id="NADP-bond14" atomRefs="NADP-atom32 NADP-atom46" order="1"/> <bond id="NADP-bond15" atomRefs="NADP-atom33 NADP-atom34" order="1"/> <bond id="NADP-bond16" atomRefs="NADP-atom32 NADP-atom33" order="1"/> <bond id="NADP-bond17" atomRefs="NADP-atom35 NADP-atom32" order="1"/> <bond id="NADP-bond18" atomRefs="NADP-atom35 NADP-atom31" order="1"/> <bond id="NADP-bond19" atomRefs="NADP-atom34 NADP-atom31" order="1"/> <bond id="NADP-bond20" atomRefs="NADP-atom27 NADP-atom28" order="2"/> <bond id="NADP-bond21" atomRefs="NADP-atom27 NADP-atom30" order="1"/> <bond id="NADP-bond22" atomRefs="NADP-atom27 NADP-atom29" order="1"/> <bond id="NADP-bond23" atomRefs="NADP-atom26 NADP-atom27" order="1"/> <bond id="NADP-bond24" atomRefs="NADP-atom48 NADP-atom25" order="1"/> <bond id="NADP-bond25" atomRefs="NADP-atom24 NADP-atom25" order="1"/> <bond id="NADP-bond26" atomRefs="NADP-atom23 NADP-atom25" order="2"/> <bond id="NADP-bond27" atomRefs="NADP-atom22 NADP-atom25" order="1"/> <bond id="NADP-bond28" atomRefs="NADP-atom16 NADP-atom26" order="1"/> <bond id="NADP-bond29" atomRefs="NADP-atom21 NADP-atom11" order="1"/> <bond id="NADP-bond30" atomRefs="NADP-atom1 NADP-atom20" order="2"/> <bond id="NADP-bond31" atomRefs="NADP-atom15 NADP-atom2" order="1"/> <bond id="NADP-bond32" atomRefs="NADP-atom3 NADP-atom20" order="1"/> <bond id="NADP-bond33" atomRefs="NADP-atom6 NADP-atom4" order="2"/> <bond id="NADP-bond34" atomRefs="NADP-atom4 NADP-atom19" order="1"/> <bond id="NADP-bond35" atomRefs="NADP-atom5 NADP-atom8" order="1"/> <bond id="NADP-bond36" atomRefs="NADP-atom14 NADP-atom5" order="1"/> <bond id="NADP-bond37" atomRefs="NADP-atom12 NADP-atom6" order="1"/> <bond id="NADP-bond38" atomRefs="NADP-atom10 NADP-atom7" order="2"/> <bond id="NADP-bond39" atomRefs="NADP-atom7 NADP-atom13" order="1"/> <bond id="NADP-bond40" atomRefs="NADP-atom8 NADP-atom20" order="1"/> <bond id="NADP-bond41" atomRefs="NADP-atom9 NADP-atom14" order="1"/> <bond id="NADP-bond42" atomRefs="NADP-atom9 NADP-atom17" order="1"/> <bond id="NADP-bond43" atomRefs="NADP-atom22 NADP-atom20" order="1"/> <bond id="NADP-bond44" atomRefs="NADP-atom18 NADP-atom10" order="1"/> <bond id="NADP-bond45" atomRefs="NADP-atom12 NADP-atom11" order="1"/> <bond id="NADP-bond46" atomRefs="NADP-atom11 NADP-atom18" order="2"/> <bond id="NADP-bond47" atomRefs="NADP-atom13 NADP-atom12" order="2"/> <bond id="NADP-bond48" atomRefs="NADP-atom19 NADP-atom13" order="1"/> <bond id="NADP-bond49" atomRefs="NADP-atom14 NADP-atom15" order="1"/> <bond id="NADP-bond50" atomRefs="NADP-atom15 NADP-atom16" order="1"/> <bond id="NADP-bond51" atomRefs="NADP-atom16 NADP-atom17" order="1"/> <bond id="NADP-bond52" atomRefs="NADP-atom17 NADP-atom19" order="1"/> <formula concise="H 25 P 3 N 7 C 21 O 17"/> 744.418 C5(N(C1(C(C(C(O1)COP(OP(=O)([O-])OCC2(C(C(C(O2)[N+]3(=CC(=CC=C3)C(=O)N))O)O))([O-])=O)O)OP([O-])([O-])=O))C4(=C(C(=NC=N4)N)N=5))
<cml> <molecule id="Protein-Disulfides" title="a protein disulfide" formalCharge="0" dictRef="dictProtein-Disulfides"> <atomArray> <atom id="Protein-Disulfides-atom1" elementType="S" x2="-19146.0" y2="-2566.0"/> <atom id="Protein-Disulfides-atom2" elementType="S" x2="-28250.0" y2="-2670.0"/> <atom id="Protein-Disulfides-atom3" elementType="R1" x2="-31153.0" y2="5052.0"/> <atom id="Protein-Disulfides-atom4" elementType="Protein" x2="-39403.0" y2="5052.0"/> <atom id="Protein-Disulfides-atom5" elementType="Protein" x2="-7251.0" y2="4896.0"/> <atom id="Protein-Disulfides-atom6" elementType="R2" x2="-23744.0" y2="5052.0"/> <atom id="Protein-Disulfides-atom7" elementType="R3" x2="-15501.0" y2="4896.0"/> </atomArray> <bondArray> <bond id="Protein-Disulfides-bond1" atomRefs="Protein-Disulfides-atom7 Protein-Disulfides-atom5" order="1"/> <bond id="Protein-Disulfides-bond2" atomRefs="Protein-Disulfides-atom3 Protein-Disulfides-atom4" order="1"/> <bond id="Protein-Disulfides-bond3" atomRefs="Protein-Disulfides-atom1 Protein-Disulfides-atom2" order="1"/> <bond id="Protein-Disulfides-bond4" atomRefs="Protein-Disulfides-atom3 Protein-Disulfides-atom6" order="1"/> <bond id="Protein-Disulfides-bond5" atomRefs="Protein-Disulfides-atom1 Protein-Disulfides-atom7" order="1"/> <bond id="Protein-Disulfides-bond6" atomRefs="Protein-Disulfides-atom2 Protein-Disulfides-atom3" order="1"/> <bond id="Protein-Disulfides-bond7" atomRefs="Protein-Disulfides-atom7 Protein-Disulfides-atom6" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">S1([R3]([R2][R1](S1)[Protein])[Protein])</string> </molecule> </cml>
<cml> <molecule id="eEF-2-Histidines" title="an L-histidine in eEF-2" formalCharge="0" dictRef="dicteEF-2-Histidines"> <atomArray> <atom id="eEF-2-Histidines-atom1" elementType="C" x2="-1461.0" y2="-2929.0"/> <atom id="eEF-2-Histidines-atom2" elementType="eEF-2" x2="12829.0" y2="5322.0"/> <atom id="eEF-2-Histidines-atom3" elementType="C" x2="5683.0" y2="9447.0"/> <atom id="eEF-2-Histidines-atom4" elementType="C" x2="-1461.0" y2="5322.0"/> <atom id="eEF-2-Histidines-atom5" elementType="O" x2="5683.0" y2="17698.0"/> <atom id="eEF-2-Histidines-atom6" elementType="N" x2="-8606.0" y2="9447.0"/> <atom id="eEF-2-Histidines-atom7" elementType="eEF-2" x2="-15830.0" y2="5322.0"/> <atom id="eEF-2-Histidines-atom8" elementType="C" x2="5683.0" y2="-7054.0"/> <atom id="eEF-2-Histidines-atom9" elementType="N" x2="9808.0" y2="-19750.0"/> <atom id="eEF-2-Histidines-atom10" elementType="C" x2="3134.0" y2="-14901.0"/> <atom id="eEF-2-Histidines-atom11" elementType="N" x2="13934.0" y2="-7054.0"/> <atom id="eEF-2-Histidines-atom12" elementType="C" x2="16483.0" y2="-14901.0"/> </atomArray> <bondArray> <bond id="eEF-2-Histidines-bond1" atomRefs="eEF-2-Histidines-atom6 eEF-2-Histidines-atom7" order="1"/> <bond id="eEF-2-Histidines-bond2" atomRefs="eEF-2-Histidines-atom4 eEF-2-Histidines-atom6" order="1"/> <bond id="eEF-2-Histidines-bond3" atomRefs="eEF-2-Histidines-atom3 eEF-2-Histidines-atom5" order="2"/> <bond id="eEF-2-Histidines-bond4" atomRefs="eEF-2-Histidines-atom3 eEF-2-Histidines-atom2" order="1"/> <bond id="eEF-2-Histidines-bond5" atomRefs="eEF-2-Histidines-atom4 eEF-2-Histidines-atom3" order="1"/> <bond id="eEF-2-Histidines-bond6" atomRefs="eEF-2-Histidines-atom1 eEF-2-Histidines-atom4" order="1"/> <bond id="eEF-2-Histidines-bond7" atomRefs="eEF-2-Histidines-atom8 eEF-2-Histidines-atom1" order="1"/> <bond id="eEF-2-Histidines-bond8" atomRefs="eEF-2-Histidines-atom10 eEF-2-Histidines-atom8" order="2"/> <bond id="eEF-2-Histidines-bond9" atomRefs="eEF-2-Histidines-atom8 eEF-2-Histidines-atom11" order="1"/> <bond id="eEF-2-Histidines-bond10" atomRefs="eEF-2-Histidines-atom9 eEF-2-Histidines-atom10" order="1"/> <bond id="eEF-2-Histidines-bond11" atomRefs="eEF-2-Histidines-atom11 eEF-2-Histidines-atom12" order="2"/> <bond id="eEF-2-Histidines-bond12" atomRefs="eEF-2-Histidines-atom9 eEF-2-Histidines-atom12" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(CC1(N=CNC=1))N[eEF-2])([eEF-2])=O</string> </molecule> </cml>
<cml> <molecule id="Chondroitin-N-acetyl-galactosamines" title="[chondroitin]-N-acetyl-galactosamine" formalCharge="0"> <atomArray> <atom id="Chondroitin-N-acetyl-galactosamines-atom1" elementType="O" x2="1684.0" y2="1315.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom2" elementType="O" x2="1683.0" y2="1044.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom3" elementType="O" x2="1825.0" y2="1045.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom4" elementType="O" x2="1541.0" y2="1208.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom5" elementType="O" x2="1752.0" y2="1333.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom6" elementType="N" x2="1825.0" y2="1208.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom7" elementType="C" x2="1684.0" y2="1209.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom8" elementType="C" x2="1755.0" y2="1168.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom9" elementType="C" x2="1612.0" y2="1167.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom10" elementType="C" x2="1755.0" y2="1085.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom11" elementType="C" x2="1612.0" y2="1085.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom12" elementType="C" x2="1541.0" y2="1044.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom13" elementType="C" x2="1825.0" y2="1291.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom14" elementType="C" x2="1896.0" y2="1332.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom15" elementType="R2" x2="1613.0" y2="1356.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom16" elementType="R1" x2="1825.0" y2="963.0"/> <atom id="Chondroitin-N-acetyl-galactosamines-atom17" elementType="O" x2="1469.0" y2="1085.0"/> </atomArray> <bondArray> <bond id="Chondroitin-N-acetyl-galactosamines-bond1" atomRefs="Chondroitin-N-acetyl-galactosamines-atom7 Chondroitin-N-acetyl-galactosamines-atom1" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond2" atomRefs="Chondroitin-N-acetyl-galactosamines-atom2 Chondroitin-N-acetyl-galactosamines-atom10" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond3" atomRefs="Chondroitin-N-acetyl-galactosamines-atom2 Chondroitin-N-acetyl-galactosamines-atom11" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond4" atomRefs="Chondroitin-N-acetyl-galactosamines-atom10 Chondroitin-N-acetyl-galactosamines-atom3" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond5" atomRefs="Chondroitin-N-acetyl-galactosamines-atom9 Chondroitin-N-acetyl-galactosamines-atom4" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond6" atomRefs="Chondroitin-N-acetyl-galactosamines-atom5 Chondroitin-N-acetyl-galactosamines-atom13" order="2"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond7" atomRefs="Chondroitin-N-acetyl-galactosamines-atom8 Chondroitin-N-acetyl-galactosamines-atom6" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond8" atomRefs="Chondroitin-N-acetyl-galactosamines-atom6 Chondroitin-N-acetyl-galactosamines-atom13" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond9" atomRefs="Chondroitin-N-acetyl-galactosamines-atom7 Chondroitin-N-acetyl-galactosamines-atom8" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond10" atomRefs="Chondroitin-N-acetyl-galactosamines-atom7 Chondroitin-N-acetyl-galactosamines-atom9" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond11" atomRefs="Chondroitin-N-acetyl-galactosamines-atom8 Chondroitin-N-acetyl-galactosamines-atom10" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond12" atomRefs="Chondroitin-N-acetyl-galactosamines-atom9 Chondroitin-N-acetyl-galactosamines-atom11" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond13" atomRefs="Chondroitin-N-acetyl-galactosamines-atom11 Chondroitin-N-acetyl-galactosamines-atom12" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond14" atomRefs="Chondroitin-N-acetyl-galactosamines-atom13 Chondroitin-N-acetyl-galactosamines-atom14" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond15" atomRefs="Chondroitin-N-acetyl-galactosamines-atom1 Chondroitin-N-acetyl-galactosamines-atom15" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond16" atomRefs="Chondroitin-N-acetyl-galactosamines-atom3 Chondroitin-N-acetyl-galactosamines-atom16" order="1"/> <bond id="Chondroitin-N-acetyl-galactosamines-bond17" atomRefs="Chondroitin-N-acetyl-galactosamines-atom12 Chondroitin-N-acetyl-galactosamines-atom17" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(C(C(C(O[R1])O1)NC(C)=O)O[R2])O)</string> </molecule> </cml>
<atom id="ANDROST4ENE-atom1" elementType="C" x2="-10015.0" y2="-2062.0"/> <atom id="ANDROST4ENE-atom2" elementType="C" x2="-7872.0" y2="-3300.0"/> <atom id="ANDROST4ENE-atom3" elementType="O" x2="-12158.0" y2="0.0"/> <atom id="ANDROST4ENE-atom4" elementType="C" x2="-9300.0" y2="0.0"/> <atom id="ANDROST4ENE-atom5" elementType="C" x2="-8586.0" y2="-412.0"/> <atom id="ANDROST4ENE-atom6" elementType="C" x2="-11444.0" y2="-1238.0"/> <atom id="ANDROST4ENE-atom7" elementType="C" x2="-6602.0" y2="-2062.0"/> <atom id="ANDROST4ENE-atom8" elementType="C" x2="-7087.0" y2="-1395.0"/> <atom id="ANDROST4ENE-atom9" elementType="C" x2="-9300.0" y2="-2475.0"/> <atom id="ANDROST4ENE-atom10" elementType="C" x2="-10729.0" y2="-1650.0"/> <atom id="ANDROST4ENE-atom11" elementType="C" x2="-8586.0" y2="-2888.0"/> <atom id="ANDROST4ENE-atom12" elementType="C" x2="-10729.0" y2="0.0"/> <atom id="ANDROST4ENE-atom13" elementType="C" x2="-10015.0" y2="-412.0"/> <atom id="ANDROST4ENE-atom14" elementType="C" x2="-11444.0" y2="-412.0"/> <atom id="ANDROST4ENE-atom15" elementType="O" x2="-6823.0" y2="-3512.0"/> <atom id="ANDROST4ENE-atom16" elementType="C" x2="-8586.0" y2="-1238.0"/> <atom id="ANDROST4ENE-atom17" elementType="C" x2="-9300.0" y2="-1650.0"/> <atom id="ANDROST4ENE-atom18" elementType="C" x2="-7087.0" y2="-2730.0"/> <atom id="ANDROST4ENE-atom19" elementType="C" x2="-7872.0" y2="-1650.0"/> <atom id="ANDROST4ENE-atom20" elementType="C" x2="-10015.0" y2="-1238.0"/> <atom id="ANDROST4ENE-atom21" elementType="C" x2="-7872.0" y2="-2475.0"/> <atom id="ANDROST4ENE-atom22" elementType="H" x2="-9300.0" y2="-825.0"/> <atom id="ANDROST4ENE-atom23" elementType="H" x2="-7786.0" y2="-829.0"/> <atom id="ANDROST4ENE-atom24" elementType="H" x2="-8586.0" y2="-2063.0"/> <bond id="ANDROST4ENE-bond1" atomRefs="ANDROST4ENE-atom21 ANDROST4ENE-atom19" order="1"/> <bond id="ANDROST4ENE-bond2" atomRefs="ANDROST4ENE-atom18 ANDROST4ENE-atom21" order="1"/> <bond id="ANDROST4ENE-bond3" atomRefs="ANDROST4ENE-atom17 ANDROST4ENE-atom20" order="1"/> <bond id="ANDROST4ENE-bond4" atomRefs="ANDROST4ENE-atom19 ANDROST4ENE-atom16" order="1"/> <bond id="ANDROST4ENE-bond5" atomRefs="ANDROST4ENE-atom16 ANDROST4ENE-atom17" order="1"/> <bond id="ANDROST4ENE-bond6" atomRefs="ANDROST4ENE-atom18 ANDROST4ENE-atom15" order="2"/> <bond id="ANDROST4ENE-bond7" atomRefs="ANDROST4ENE-atom20 ANDROST4ENE-atom13" order="1"/> <bond id="ANDROST4ENE-bond8" atomRefs="ANDROST4ENE-atom12 ANDROST4ENE-atom14" order="1"/> <bond id="ANDROST4ENE-bond9" atomRefs="ANDROST4ENE-atom12 ANDROST4ENE-atom13" order="2"/> <bond id="ANDROST4ENE-bond10" atomRefs="ANDROST4ENE-atom21 ANDROST4ENE-atom11" order="1"/> <bond id="ANDROST4ENE-bond11" atomRefs="ANDROST4ENE-atom20 ANDROST4ENE-atom10" order="1"/> <bond id="ANDROST4ENE-bond12" atomRefs="ANDROST4ENE-atom17 ANDROST4ENE-atom9" order="1"/> <bond id="ANDROST4ENE-bond13" atomRefs="ANDROST4ENE-atom9 ANDROST4ENE-atom11" order="1"/> <bond id="ANDROST4ENE-bond14" atomRefs="ANDROST4ENE-atom19 ANDROST4ENE-atom8" order="1"/> <bond id="ANDROST4ENE-bond15" atomRefs="ANDROST4ENE-atom18 ANDROST4ENE-atom7" order="1"/> <bond id="ANDROST4ENE-bond16" atomRefs="ANDROST4ENE-atom7 ANDROST4ENE-atom8" order="1"/> <bond id="ANDROST4ENE-bond17" atomRefs="ANDROST4ENE-atom6 ANDROST4ENE-atom14" order="1"/> <bond id="ANDROST4ENE-bond18" atomRefs="ANDROST4ENE-atom6 ANDROST4ENE-atom10" order="1"/> <bond id="ANDROST4ENE-bond19" atomRefs="ANDROST4ENE-atom16 ANDROST4ENE-atom5" order="1"/> <bond id="ANDROST4ENE-bond20" atomRefs="ANDROST4ENE-atom4 ANDROST4ENE-atom13" order="1"/> <bond id="ANDROST4ENE-bond21" atomRefs="ANDROST4ENE-atom4 ANDROST4ENE-atom5" order="1"/> <bond id="ANDROST4ENE-bond22" atomRefs="ANDROST4ENE-atom14 ANDROST4ENE-atom3" order="2"/> <bond id="ANDROST4ENE-bond23" atomRefs="ANDROST4ENE-atom21 ANDROST4ENE-atom2" order="1"/> <bond id="ANDROST4ENE-bond24" atomRefs="ANDROST4ENE-atom20 ANDROST4ENE-atom1" order="1"/> <bond id="ANDROST4ENE-bond25" atomRefs="ANDROST4ENE-atom17 ANDROST4ENE-atom22" order="1"/> <bond id="ANDROST4ENE-bond26" atomRefs="ANDROST4ENE-atom19 ANDROST4ENE-atom23" order="1"/> <bond id="ANDROST4ENE-bond27" atomRefs="ANDROST4ENE-atom16 ANDROST4ENE-atom24" order="1"/> <formula concise="H 26 O 2 C 19"/> 286.413 CC34(CCC(=O)C=C(CC[CH]1([CH](CCC2(C)(C(CC[CH]12)=O))3))4)
<cml> <molecule id="Nucleoside-Triphosphates" title="a nucleoside triphosphate" formalCharge="-4" dictRef="dictNucleoside-Triphosphates"> <atomArray> <atom id="Nucleoside-Triphosphates-atom1" elementType="O" x2="855300.0" y2="-2016300.0"/> <atom id="Nucleoside-Triphosphates-atom2" elementType="O" x2="4149900.0" y2="-1986700.0"/> <atom id="Nucleoside-Triphosphates-atom3" elementType="O" x2="2503200.0" y2="-1986700.0"/> <atom id="Nucleoside-Triphosphates-atom4" elementType="O" x2="7929400.0" y2="0.0"/> <atom id="Nucleoside-Triphosphates-atom5" elementType="O" x2="6131700.0" y2="-1300.0"/> <atom id="Nucleoside-Triphosphates-atom6" elementType="O" x2="826700.0" y2="-334300.0" formalCharge="-1"/> <atom id="Nucleoside-Triphosphates-atom7" elementType="O" x2="0.0" y2="-1169700.0" formalCharge="-1"/> <atom id="Nucleoside-Triphosphates-atom8" elementType="O" x2="4147400.0" y2="-340900.0" formalCharge="-1"/> <atom id="Nucleoside-Triphosphates-atom9" elementType="O" x2="2503200.0" y2="-340900.0" formalCharge="-1"/> <atom id="Nucleoside-Triphosphates-atom10" elementType="R" x2="8618300.0" y2="-2577800.0"/> <atom id="Nucleoside-Triphosphates-atom11" elementType="C" x2="5586500.0" y2="-1710000.0"/> <atom id="Nucleoside-Triphosphates-atom12" elementType="O" x2="4972700.0" y2="-1162000.0"/> <atom id="Nucleoside-Triphosphates-atom13" elementType="O" x2="7029200.0" y2="-1931700.0"/> <atom id="Nucleoside-Triphosphates-atom14" elementType="O" x2="1682000.0" y2="-1161100.0"/> <atom id="Nucleoside-Triphosphates-atom15" elementType="O" x2="3326100.0" y2="-1163800.0"/> <atom id="Nucleoside-Triphosphates-atom16" elementType="C" x2="7445200.0" y2="-665300.0"/> <atom id="Nucleoside-Triphosphates-atom17" elementType="C" x2="6617700.0" y2="-665300.0"/> <atom id="Nucleoside-Triphosphates-atom18" elementType="C" x2="7699500.0" y2="-1452700.0"/> <atom id="Nucleoside-Triphosphates-atom19" elementType="C" x2="6368000.0" y2="-1452700.0"/> <atom id="Nucleoside-Triphosphates-atom20" elementType="P" x2="841100.0" y2="-1175300.0"/> <atom id="Nucleoside-Triphosphates-atom21" elementType="P" x2="4149000.0" y2="-1163800.0"/> <atom id="Nucleoside-Triphosphates-atom22" elementType="P" x2="2503200.0" y2="-1163800.0"/> </atomArray> <bondArray> <bond id="Nucleoside-Triphosphates-bond1" atomRefs="Nucleoside-Triphosphates-atom17 Nucleoside-Triphosphates-atom19" order="1"/> <bond id="Nucleoside-Triphosphates-bond2" atomRefs="Nucleoside-Triphosphates-atom16 Nucleoside-Triphosphates-atom18" order="1"/> <bond id="Nucleoside-Triphosphates-bond3" atomRefs="Nucleoside-Triphosphates-atom16 Nucleoside-Triphosphates-atom17" order="1"/> <bond id="Nucleoside-Triphosphates-bond4" atomRefs="Nucleoside-Triphosphates-atom15 Nucleoside-Triphosphates-atom22" order="1"/> <bond id="Nucleoside-Triphosphates-bond5" atomRefs="Nucleoside-Triphosphates-atom15 Nucleoside-Triphosphates-atom21" order="1"/> <bond id="Nucleoside-Triphosphates-bond6" atomRefs="Nucleoside-Triphosphates-atom14 Nucleoside-Triphosphates-atom22" order="1"/> <bond id="Nucleoside-Triphosphates-bond7" atomRefs="Nucleoside-Triphosphates-atom14 Nucleoside-Triphosphates-atom20" order="1"/> <bond id="Nucleoside-Triphosphates-bond8" atomRefs="Nucleoside-Triphosphates-atom13 Nucleoside-Triphosphates-atom19" order="1"/> <bond id="Nucleoside-Triphosphates-bond9" atomRefs="Nucleoside-Triphosphates-atom13 Nucleoside-Triphosphates-atom18" order="1"/> <bond id="Nucleoside-Triphosphates-bond10" atomRefs="Nucleoside-Triphosphates-atom12 Nucleoside-Triphosphates-atom21" order="1"/> <bond id="Nucleoside-Triphosphates-bond11" atomRefs="Nucleoside-Triphosphates-atom19 Nucleoside-Triphosphates-atom11" order="1"/> <bond id="Nucleoside-Triphosphates-bond12" atomRefs="Nucleoside-Triphosphates-atom11 Nucleoside-Triphosphates-atom12" order="1"/> <bond id="Nucleoside-Triphosphates-bond13" atomRefs="Nucleoside-Triphosphates-atom18 Nucleoside-Triphosphates-atom10" order="1"/> <bond id="Nucleoside-Triphosphates-bond14" atomRefs="Nucleoside-Triphosphates-atom9 Nucleoside-Triphosphates-atom22" order="1"/> <bond id="Nucleoside-Triphosphates-bond15" atomRefs="Nucleoside-Triphosphates-atom8 Nucleoside-Triphosphates-atom21" order="1"/> <bond id="Nucleoside-Triphosphates-bond16" atomRefs="Nucleoside-Triphosphates-atom7 Nucleoside-Triphosphates-atom20" order="1"/> <bond id="Nucleoside-Triphosphates-bond17" atomRefs="Nucleoside-Triphosphates-atom6 Nucleoside-Triphosphates-atom20" order="1"/> <bond id="Nucleoside-Triphosphates-bond18" atomRefs="Nucleoside-Triphosphates-atom17 Nucleoside-Triphosphates-atom5" order="1"/> <bond id="Nucleoside-Triphosphates-bond19" atomRefs="Nucleoside-Triphosphates-atom16 Nucleoside-Triphosphates-atom4" order="1"/> <bond id="Nucleoside-Triphosphates-bond20" atomRefs="Nucleoside-Triphosphates-atom3 Nucleoside-Triphosphates-atom22" order="2"/> <bond id="Nucleoside-Triphosphates-bond21" atomRefs="Nucleoside-Triphosphates-atom2 Nucleoside-Triphosphates-atom21" order="2"/> <bond id="Nucleoside-Triphosphates-bond22" atomRefs="Nucleoside-Triphosphates-atom1 Nucleoside-Triphosphates-atom20" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC([R])C(O)C(O)1)</string> </molecule> </cml>
<cml> <molecule id="CARDIOLIPIN" title="a cardiolipin" formalCharge="-2" dictRef="dictCARDIOLIPIN"> <atomArray> <atom id="CARDIOLIPIN-atom1" elementType="O" x2="37902.0" y2="14480.0"/> <atom id="CARDIOLIPIN-atom2" elementType="O" x2="29652.0" y2="6230.0"/> <atom id="CARDIOLIPIN-atom3" elementType="O" x2="37902.0" y2="-2020.0" formalCharge="-1"/> <atom id="CARDIOLIPIN-atom4" elementType="P" x2="37902.0" y2="6230.0"/> <atom id="CARDIOLIPIN-atom5" elementType="O" x2="46152.0" y2="6230.0"/> <atom id="CARDIOLIPIN-atom6" elementType="C" x2="50277.0" y2="-915.0"/> <atom id="CARDIOLIPIN-atom7" elementType="C" x2="58527.0" y2="-915.0"/> <atom id="CARDIOLIPIN-atom8" elementType="O" x2="70902.0" y2="-22349.0"/> <atom id="CARDIOLIPIN-atom9" elementType="O" x2="75027.0" y2="13375.0"/> <atom id="CARDIOLIPIN-atom10" elementType="R2" x2="75027.0" y2="-915.0"/> <atom id="CARDIOLIPIN-atom11" elementType="C" x2="62652.0" y2="-8060.0"/> <atom id="CARDIOLIPIN-atom12" elementType="O" x2="70902.0" y2="-8060.0"/> <atom id="CARDIOLIPIN-atom13" elementType="O" x2="62652.0" y2="6230.0"/> <atom id="CARDIOLIPIN-atom14" elementType="C" x2="75027.0" y2="-15204.0"/> <atom id="CARDIOLIPIN-atom15" elementType="C" x2="70902.0" y2="6230.0"/> <atom id="CARDIOLIPIN-atom16" elementType="R1" x2="83277.0" y2="-15204.0"/> <atom id="CARDIOLIPIN-atom17" elementType="O" x2="4902.0" y2="20519.0"/> <atom id="CARDIOLIPIN-atom18" elementType="O" x2="-6367.0" y2="23539.0"/> <atom id="CARDIOLIPIN-atom19" elementType="O" x2="7922.0" y2="31789.0" formalCharge="-1"/> <atom id="CARDIOLIPIN-atom20" elementType="P" x2="777.0" y2="27664.0"/> <atom id="CARDIOLIPIN-atom21" elementType="O" x2="-3348.0" y2="34809.0"/> <atom id="CARDIOLIPIN-atom22" elementType="C" x2="-11598.0" y2="34809.0"/> <atom id="CARDIOLIPIN-atom23" elementType="C" x2="-15723.0" y2="41953.0"/> <atom id="CARDIOLIPIN-atom24" elementType="O" x2="-40473.0" y2="56243.0"/> <atom id="CARDIOLIPIN-atom25" elementType="O" x2="777.0" y2="56243.0"/> <atom id="CARDIOLIPIN-atom26" elementType="R2" x2="777.0" y2="41953.0"/> <atom id="CARDIOLIPIN-atom27" elementType="C" x2="-23973.0" y2="41953.0"/> <atom id="CARDIOLIPIN-atom28" elementType="O" x2="-28098.0" y2="49098.0"/> <atom id="CARDIOLIPIN-atom29" elementType="O" x2="-11598.0" y2="49098.0"/> <atom id="CARDIOLIPIN-atom30" elementType="C" x2="-36348.0" y2="49098.0"/> <atom id="CARDIOLIPIN-atom31" elementType="C" x2="-3348.0" y2="49098.0"/> <atom id="CARDIOLIPIN-atom32" elementType="R1" x2="-40473.0" y2="41953.0"/> <atom id="CARDIOLIPIN-atom33" elementType="C" x2="25527.0" y2="13375.0"/> <atom id="CARDIOLIPIN-atom34" elementType="C" x2="17277.0" y2="13375.0"/> <atom id="CARDIOLIPIN-atom35" elementType="O" x2="13152.0" y2="6230.0"/> <atom id="CARDIOLIPIN-atom36" elementType="C" x2="13152.0" y2="20519.0"/> </atomArray> <bondArray> <bond id="CARDIOLIPIN-bond1" atomRefs="CARDIOLIPIN-atom16 CARDIOLIPIN-atom14" order="1"/> <bond id="CARDIOLIPIN-bond2" atomRefs="CARDIOLIPIN-atom13 CARDIOLIPIN-atom15" order="1"/> <bond id="CARDIOLIPIN-bond3" atomRefs="CARDIOLIPIN-atom12 CARDIOLIPIN-atom14" order="1"/> <bond id="CARDIOLIPIN-bond4" atomRefs="CARDIOLIPIN-atom11 CARDIOLIPIN-atom12" order="1"/> <bond id="CARDIOLIPIN-bond5" atomRefs="CARDIOLIPIN-atom10 CARDIOLIPIN-atom15" order="1"/> <bond id="CARDIOLIPIN-bond6" atomRefs="CARDIOLIPIN-atom9 CARDIOLIPIN-atom15" order="2"/> <bond id="CARDIOLIPIN-bond7" atomRefs="CARDIOLIPIN-atom8 CARDIOLIPIN-atom14" order="2"/> <bond id="CARDIOLIPIN-bond8" atomRefs="CARDIOLIPIN-atom11 CARDIOLIPIN-atom7" order="1"/> <bond id="CARDIOLIPIN-bond9" atomRefs="CARDIOLIPIN-atom7 CARDIOLIPIN-atom13" order="1"/> <bond id="CARDIOLIPIN-bond10" atomRefs="CARDIOLIPIN-atom6 CARDIOLIPIN-atom7" order="1"/> <bond id="CARDIOLIPIN-bond11" atomRefs="CARDIOLIPIN-atom5 CARDIOLIPIN-atom6" order="1"/> <bond id="CARDIOLIPIN-bond12" atomRefs="CARDIOLIPIN-atom1 CARDIOLIPIN-atom4" order="2"/> <bond id="CARDIOLIPIN-bond13" atomRefs="CARDIOLIPIN-atom2 CARDIOLIPIN-atom4" order="1"/> <bond id="CARDIOLIPIN-bond14" atomRefs="CARDIOLIPIN-atom5 CARDIOLIPIN-atom4" order="1"/> <bond id="CARDIOLIPIN-bond15" atomRefs="CARDIOLIPIN-atom3 CARDIOLIPIN-atom4" order="1"/> <bond id="CARDIOLIPIN-bond16" atomRefs="CARDIOLIPIN-atom32 CARDIOLIPIN-atom30" order="1"/> <bond id="CARDIOLIPIN-bond17" atomRefs="CARDIOLIPIN-atom29 CARDIOLIPIN-atom31" order="1"/> <bond id="CARDIOLIPIN-bond18" atomRefs="CARDIOLIPIN-atom28 CARDIOLIPIN-atom30" order="1"/> <bond id="CARDIOLIPIN-bond19" atomRefs="CARDIOLIPIN-atom27 CARDIOLIPIN-atom28" order="1"/> <bond id="CARDIOLIPIN-bond20" atomRefs="CARDIOLIPIN-atom26 CARDIOLIPIN-atom31" order="1"/> <bond id="CARDIOLIPIN-bond21" atomRefs="CARDIOLIPIN-atom25 CARDIOLIPIN-atom31" order="2"/> <bond id="CARDIOLIPIN-bond22" atomRefs="CARDIOLIPIN-atom24 CARDIOLIPIN-atom30" order="2"/> <bond id="CARDIOLIPIN-bond23" atomRefs="CARDIOLIPIN-atom27 CARDIOLIPIN-atom23" order="1"/> <bond id="CARDIOLIPIN-bond24" atomRefs="CARDIOLIPIN-atom23 CARDIOLIPIN-atom29" order="1"/> <bond id="CARDIOLIPIN-bond25" atomRefs="CARDIOLIPIN-atom22 CARDIOLIPIN-atom23" order="1"/> <bond id="CARDIOLIPIN-bond26" atomRefs="CARDIOLIPIN-atom21 CARDIOLIPIN-atom22" order="1"/> <bond id="CARDIOLIPIN-bond27" atomRefs="CARDIOLIPIN-atom17 CARDIOLIPIN-atom20" order="1"/> <bond id="CARDIOLIPIN-bond28" atomRefs="CARDIOLIPIN-atom18 CARDIOLIPIN-atom20" order="2"/> <bond id="CARDIOLIPIN-bond29" atomRefs="CARDIOLIPIN-atom21 CARDIOLIPIN-atom20" order="1"/> <bond id="CARDIOLIPIN-bond30" atomRefs="CARDIOLIPIN-atom19 CARDIOLIPIN-atom20" order="1"/> <bond id="CARDIOLIPIN-bond31" atomRefs="CARDIOLIPIN-atom2 CARDIOLIPIN-atom33" order="1"/> <bond id="CARDIOLIPIN-bond32" atomRefs="CARDIOLIPIN-atom33 CARDIOLIPIN-atom34" order="1"/> <bond id="CARDIOLIPIN-bond33" atomRefs="CARDIOLIPIN-atom34 CARDIOLIPIN-atom35" order="1"/> <bond id="CARDIOLIPIN-bond34" atomRefs="CARDIOLIPIN-atom34 CARDIOLIPIN-atom36" order="1"/> <bond id="CARDIOLIPIN-bond35" atomRefs="CARDIOLIPIN-atom36 CARDIOLIPIN-atom17" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(COP([O-])(OCC(COP([O-])(OCC(OC(=O)[R2])COC(=O)[R1])=O)O)=O)OC(=O)[R2])OC(=O)[R1]</string> </molecule> </cml>
<atom id="EPOXYSQUALENE-atom1" elementType="C" x2="44679.0" y2="21131.0"/> <atom id="EPOXYSQUALENE-atom2" elementType="C" x2="44679.0" y2="29279.0"/> <atom id="EPOXYSQUALENE-atom3" elementType="C" x2="51658.0" y2="33398.0"/> <atom id="EPOXYSQUALENE-atom4" elementType="C" x2="51658.0" y2="17102.0"/> <atom id="EPOXYSQUALENE-atom5" elementType="C" x2="58725.0" y2="29279.0"/> <atom id="EPOXYSQUALENE-atom6" elementType="C" x2="65845.0" y2="33369.0"/> <atom id="EPOXYSQUALENE-atom7" elementType="C" x2="72963.0" y2="29312.0"/> <atom id="EPOXYSQUALENE-atom8" elementType="C" x2="58725.0" y2="21131.0"/> <atom id="EPOXYSQUALENE-atom9" elementType="C" x2="72907.0" y2="21080.0"/> <atom id="EPOXYSQUALENE-atom10" elementType="C" x2="72862.0" y2="4573.0"/> <atom id="EPOXYSQUALENE-atom11" elementType="C" x2="65715.0" y2="8740.0"/> <atom id="EPOXYSQUALENE-atom12" elementType="C" x2="65788.0" y2="16989.0"/> <atom id="EPOXYSQUALENE-atom13" elementType="C" x2="80054.0" y2="16914.0"/> <atom id="EPOXYSQUALENE-atom14" elementType="C" x2="87253.0" y2="21084.0"/> <atom id="EPOXYSQUALENE-atom15" elementType="C" x2="94481.0" y2="16998.0"/> <atom id="EPOXYSQUALENE-atom16" elementType="C" x2="80083.0" y2="8657.0"/> <atom id="EPOXYSQUALENE-atom17" elementType="C" x2="94453.0" y2="8655.0"/> <atom id="EPOXYSQUALENE-atom18" elementType="C" x2="101891.0" y2="4414.0"/> <atom id="EPOXYSQUALENE-atom19" elementType="C" x2="101769.0" y2="-3907.0"/> <atom id="EPOXYSQUALENE-atom20" elementType="C" x2="94467.0" y2="-8071.0"/> <atom id="EPOXYSQUALENE-atom21" elementType="C" x2="87389.0" y2="-3652.0"/> <atom id="EPOXYSQUALENE-atom22" elementType="C" x2="87254.0" y2="4485.0"/> <atom id="EPOXYSQUALENE-atom23" elementType="C" x2="58647.0" y2="11819.0"/> <atom id="EPOXYSQUALENE-atom24" elementType="C" x2="72838.0" y2="13118.0"/> <atom id="EPOXYSQUALENE-atom25" elementType="C" x2="57393.0" y2="36622.0"/> <atom id="EPOXYSQUALENE-atom26" elementType="O" x2="44859.0" y2="36980.0"/> <atom id="EPOXYSQUALENE-atom27" elementType="C" x2="80270.0" y2="24712.0"/> <atom id="EPOXYSQUALENE-atom28" elementType="C" x2="78973.0" y2="-447.0"/> <atom id="EPOXYSQUALENE-atom29" elementType="C" x2="101894.0" y2="12177.0"/> <atom id="EPOXYSQUALENE-atom30" elementType="C" x2="108923.0" y2="-447.0"/> <atom id="EPOXYSQUALENE-atom31" elementType="C" x2="51574.0" y2="43426.0"/> <bond id="EPOXYSQUALENE-bond1" atomRefs="EPOXYSQUALENE-atom3 EPOXYSQUALENE-atom31" order="1"/> <bond id="EPOXYSQUALENE-bond2" atomRefs="EPOXYSQUALENE-atom2 EPOXYSQUALENE-atom26" order="1"/> <bond id="EPOXYSQUALENE-bond3" atomRefs="EPOXYSQUALENE-atom18 EPOXYSQUALENE-atom30" order="1"/> <bond id="EPOXYSQUALENE-bond4" atomRefs="EPOXYSQUALENE-atom18 EPOXYSQUALENE-atom29" order="1"/> <bond id="EPOXYSQUALENE-bond5" atomRefs="EPOXYSQUALENE-atom22 EPOXYSQUALENE-atom28" order="1"/> <bond id="EPOXYSQUALENE-bond6" atomRefs="EPOXYSQUALENE-atom13 EPOXYSQUALENE-atom27" order="1"/> <bond id="EPOXYSQUALENE-bond7" atomRefs="EPOXYSQUALENE-atom3 EPOXYSQUALENE-atom26" order="1"/> <bond id="EPOXYSQUALENE-bond8" atomRefs="EPOXYSQUALENE-atom3 EPOXYSQUALENE-atom25" order="1"/> <bond id="EPOXYSQUALENE-bond9" atomRefs="EPOXYSQUALENE-atom9 EPOXYSQUALENE-atom24" order="1"/> <bond id="EPOXYSQUALENE-bond10" atomRefs="EPOXYSQUALENE-atom8 EPOXYSQUALENE-atom23" order="1"/> <bond id="EPOXYSQUALENE-bond11" atomRefs="EPOXYSQUALENE-atom21 EPOXYSQUALENE-atom22" order="1"/> <bond id="EPOXYSQUALENE-bond12" atomRefs="EPOXYSQUALENE-atom20 EPOXYSQUALENE-atom21" order="1"/> <bond id="EPOXYSQUALENE-bond13" atomRefs="EPOXYSQUALENE-atom19 EPOXYSQUALENE-atom20" order="1"/> <bond id="EPOXYSQUALENE-bond14" atomRefs="EPOXYSQUALENE-atom18 EPOXYSQUALENE-atom19" order="2"/> <bond id="EPOXYSQUALENE-bond15" atomRefs="EPOXYSQUALENE-atom17 EPOXYSQUALENE-atom22" order="2"/> <bond id="EPOXYSQUALENE-bond16" atomRefs="EPOXYSQUALENE-atom15 EPOXYSQUALENE-atom17" order="1"/> <bond id="EPOXYSQUALENE-bond17" atomRefs="EPOXYSQUALENE-atom14 EPOXYSQUALENE-atom15" order="1"/> <bond id="EPOXYSQUALENE-bond18" atomRefs="EPOXYSQUALENE-atom13 EPOXYSQUALENE-atom14" order="1"/> <bond id="EPOXYSQUALENE-bond19" atomRefs="EPOXYSQUALENE-atom13 EPOXYSQUALENE-atom16" order="2"/> <bond id="EPOXYSQUALENE-bond20" atomRefs="EPOXYSQUALENE-atom11 EPOXYSQUALENE-atom12" order="1"/> <bond id="EPOXYSQUALENE-bond21" atomRefs="EPOXYSQUALENE-atom10 EPOXYSQUALENE-atom11" order="1"/> <bond id="EPOXYSQUALENE-bond22" atomRefs="EPOXYSQUALENE-atom16 EPOXYSQUALENE-atom10" order="1"/> <bond id="EPOXYSQUALENE-bond23" atomRefs="EPOXYSQUALENE-atom9 EPOXYSQUALENE-atom12" order="2"/> <bond id="EPOXYSQUALENE-bond24" atomRefs="EPOXYSQUALENE-atom7 EPOXYSQUALENE-atom9" order="1"/> <bond id="EPOXYSQUALENE-bond25" atomRefs="EPOXYSQUALENE-atom6 EPOXYSQUALENE-atom7" order="1"/> <bond id="EPOXYSQUALENE-bond26" atomRefs="EPOXYSQUALENE-atom5 EPOXYSQUALENE-atom6" order="1"/> <bond id="EPOXYSQUALENE-bond27" atomRefs="EPOXYSQUALENE-atom5 EPOXYSQUALENE-atom8" order="2"/> <bond id="EPOXYSQUALENE-bond28" atomRefs="EPOXYSQUALENE-atom8 EPOXYSQUALENE-atom4" order="1"/> <bond id="EPOXYSQUALENE-bond29" atomRefs="EPOXYSQUALENE-atom2 EPOXYSQUALENE-atom3" order="1"/> <bond id="EPOXYSQUALENE-bond30" atomRefs="EPOXYSQUALENE-atom1 EPOXYSQUALENE-atom2" order="1"/> <bond id="EPOXYSQUALENE-bond31" atomRefs="EPOXYSQUALENE-atom1 EPOXYSQUALENE-atom4" order="1"/> <formula concise="H 50 O 1 C 30"/> 426.724 CC(CCC1(C(C)(O1)C))=CCCC(=CCCC=C(CCC=C(CCC=C(C)C)C)C)C
<cml> <molecule id="Primary-Alcohols" title="a primary alcohol" formalCharge="0" dictRef="dictPrimary-Alcohols"> <atomArray> <atom id="Primary-Alcohols-atom1" elementType="R" x2="-3063.0" y2="-5544.0"/> <atom id="Primary-Alcohols-atom2" elementType="C" x2="4081.0" y2="-1419.0"/> <atom id="Primary-Alcohols-atom3" elementType="O" x2="11226.0" y2="-5544.0"/> </atomArray> <bondArray> <bond id="Primary-Alcohols-bond1" atomRefs="Primary-Alcohols-atom1 Primary-Alcohols-atom2" order="1"/> <bond id="Primary-Alcohols-bond2" atomRefs="Primary-Alcohols-atom2 Primary-Alcohols-atom3" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)[R]</string> </molecule> </cml>
<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"/> <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 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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"/> <formula concise="H 24 P 3 C 20 O 16 N 10"/> 753.388 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)))
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atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom34 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom35" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond2" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom31 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom37" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond3" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom28 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom37" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond4" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom28 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom35" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond5" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom27 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom36" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond6" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom27 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom33" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond7" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom26 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom36" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond8" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom26 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom30" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond9" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom25 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom32" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond10" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom24 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom29" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond11" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom23 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom25" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond12" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom23 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom24" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond13" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom37 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom21" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond14" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom33 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom21" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond15" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom36 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom20" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond16" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom32 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom20" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond17" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom19 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom34" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond18" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom19 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom31" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond19" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom18 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom33" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond20" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom18 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom30" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond21" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom17 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom32" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond22" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom17 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom29" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond23" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom34 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom16" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond24" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom35 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom15" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond25" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom15 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom22" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond26" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom31 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom14" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond27" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom30 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom13" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond28" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom29 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom12" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond29" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom28 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom11" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond30" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom27 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom10" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond31" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom26 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom9" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond32" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom25 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom8" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond33" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom24 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom7" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond34" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom23 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom6" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond35" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom5 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom14" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond36" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom4 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom13" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond37" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom3 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom12" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond38" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom2 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom22" order="2"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond39" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom1 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom22" order="1"/> <bond id="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-bond40" atomRefs="ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom16 ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-atom38" order="1"/> <formula concise=""/> CC(=O)NC3(C(O)C(OC2(OC(CO)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)2))C(CO)OC(O[a glycoprotein])3)
<cml> <molecule id="Protein-Glycines" title="a [protein]-glycine" formalCharge="0" dictRef="dictProtein-Glycines"> <atomArray> <atom id="Protein-Glycines-atom1" elementType="Protein" x2="11785.0" y2="4398.0"/> <atom id="Protein-Glycines-atom2" elementType="C" x2="1501.0" y2="8523.0"/> <atom id="Protein-Glycines-atom3" elementType="C" x2="-5643.0" y2="4398.0"/> <atom id="Protein-Glycines-atom4" elementType="N" x2="-12788.0" y2="8523.0"/> <atom id="Protein-Glycines-atom5" elementType="Protein" x2="-23214.0" y2="3794.0"/> <atom id="Protein-Glycines-atom6" elementType="O" x2="1501.0" y2="16773.0"/> </atomArray> <bondArray> <bond id="Protein-Glycines-bond1" atomRefs="Protein-Glycines-atom3 Protein-Glycines-atom2" order="1"/> <bond id="Protein-Glycines-bond2" atomRefs="Protein-Glycines-atom2 Protein-Glycines-atom1" order="1"/> <bond id="Protein-Glycines-bond3" atomRefs="Protein-Glycines-atom2 Protein-Glycines-atom6" order="2"/> <bond id="Protein-Glycines-bond4" atomRefs="Protein-Glycines-atom3 Protein-Glycines-atom4" order="1"/> <bond id="Protein-Glycines-bond5" atomRefs="Protein-Glycines-atom4 Protein-Glycines-atom5" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([Protein])CN[Protein]</string> </molecule> </cml>
<atom id="DESMOSTEROL-CPD-atom1" elementType="C" x2="7859.0" y2="-2888.0"/> <atom id="DESMOSTEROL-CPD-atom2" elementType="C" x2="8574.0" y2="-4125.0"/> <atom id="DESMOSTEROL-CPD-atom3" elementType="C" x2="4287.0" y2="-4125.0"/> <atom id="DESMOSTEROL-CPD-atom4" elementType="C" x2="2143.0" y2="-2062.0"/> <atom id="DESMOSTEROL-CPD-atom5" elementType="C" x2="4287.0" y2="-3300.0"/> <atom id="DESMOSTEROL-CPD-atom6" elementType="O" x2="0.0" y2="0.0"/> <atom id="DESMOSTEROL-CPD-atom7" elementType="C" x2="7144.0" y2="-4125.0"/> <atom id="DESMOSTEROL-CPD-atom8" elementType="C" x2="2858.0" y2="0.0"/> <atom id="DESMOSTEROL-CPD-atom9" elementType="C" x2="6430.0" y2="-3712.0"/> <atom id="DESMOSTEROL-CPD-atom10" elementType="C" x2="3572.0" y2="-412.0"/> <atom id="DESMOSTEROL-CPD-atom11" elementType="C" x2="5716.0" y2="-4125.0"/> <atom id="DESMOSTEROL-CPD-atom12" elementType="C" x2="714.0" y2="-1238.0"/> <atom id="DESMOSTEROL-CPD-atom13" elementType="C" x2="1429.0" y2="-1650.0"/> <atom id="DESMOSTEROL-CPD-atom14" elementType="C" x2="5716.0" y2="-2475.0"/> <atom id="DESMOSTEROL-CPD-atom15" elementType="C" x2="5716.0" y2="-1650.0"/> <atom id="DESMOSTEROL-CPD-atom16" elementType="C" x2="2858.0" y2="-2475.0"/> <atom id="DESMOSTEROL-CPD-atom17" elementType="C" x2="3572.0" y2="-2888.0"/> <atom id="DESMOSTEROL-CPD-atom18" elementType="C" x2="1429.0" y2="0.0"/> <atom id="DESMOSTEROL-CPD-atom19" elementType="C" x2="7859.0" y2="-3712.0"/> <atom id="DESMOSTEROL-CPD-atom20" elementType="C" x2="2143.0" y2="-412.0"/> <atom id="DESMOSTEROL-CPD-atom21" elementType="C" x2="714.0" y2="-412.0"/> <atom id="DESMOSTEROL-CPD-atom22" elementType="C" x2="5001.0" y2="-3712.0"/> <atom id="DESMOSTEROL-CPD-atom23" elementType="C" x2="5001.0" y2="-2888.0"/> <atom id="DESMOSTEROL-CPD-atom24" elementType="C" x2="3572.0" y2="-1238.0"/> <atom id="DESMOSTEROL-CPD-atom25" elementType="C" x2="2858.0" y2="-1650.0"/> <atom id="DESMOSTEROL-CPD-atom26" elementType="C" x2="4287.0" y2="-1650.0"/> <atom id="DESMOSTEROL-CPD-atom27" elementType="C" x2="2143.0" y2="-1238.0"/> <atom id="DESMOSTEROL-CPD-atom28" elementType="C" x2="4287.0" y2="-2475.0"/> <atom id="DESMOSTEROL-CPD-atom29" elementType="H" x2="2858.0" y2="-825.0"/> <atom id="DESMOSTEROL-CPD-atom30" elementType="H" x2="3572.0" y2="-2063.0"/> <atom id="DESMOSTEROL-CPD-atom31" elementType="H" x2="4287.0" y2="-825.0"/> <atom id="DESMOSTEROL-CPD-atom32" elementType="H" x2="5715.0" y2="-3301.0"/> <bond id="DESMOSTEROL-CPD-bond1" atomRefs="DESMOSTEROL-CPD-atom26 DESMOSTEROL-CPD-atom28" order="1"/> <bond id="DESMOSTEROL-CPD-bond2" atomRefs="DESMOSTEROL-CPD-atom25 DESMOSTEROL-CPD-atom27" order="1"/> <bond id="DESMOSTEROL-CPD-bond3" atomRefs="DESMOSTEROL-CPD-atom24 DESMOSTEROL-CPD-atom26" order="1"/> <bond id="DESMOSTEROL-CPD-bond4" atomRefs="DESMOSTEROL-CPD-atom24 DESMOSTEROL-CPD-atom25" order="1"/> <bond id="DESMOSTEROL-CPD-bond5" atomRefs="DESMOSTEROL-CPD-atom23 DESMOSTEROL-CPD-atom28" order="1"/> <bond id="DESMOSTEROL-CPD-bond6" atomRefs="DESMOSTEROL-CPD-atom22 DESMOSTEROL-CPD-atom23" order="1"/> <bond id="DESMOSTEROL-CPD-bond7" atomRefs="DESMOSTEROL-CPD-atom20 DESMOSTEROL-CPD-atom27" order="1"/> <bond id="DESMOSTEROL-CPD-bond8" atomRefs="DESMOSTEROL-CPD-atom18 DESMOSTEROL-CPD-atom21" order="1"/> <bond id="DESMOSTEROL-CPD-bond9" atomRefs="DESMOSTEROL-CPD-atom18 DESMOSTEROL-CPD-atom20" order="1"/> <bond id="DESMOSTEROL-CPD-bond10" atomRefs="DESMOSTEROL-CPD-atom17 DESMOSTEROL-CPD-atom28" order="1"/> <bond id="DESMOSTEROL-CPD-bond11" atomRefs="DESMOSTEROL-CPD-atom25 DESMOSTEROL-CPD-atom16" order="1"/> <bond id="DESMOSTEROL-CPD-bond12" atomRefs="DESMOSTEROL-CPD-atom16 DESMOSTEROL-CPD-atom17" order="1"/> <bond id="DESMOSTEROL-CPD-bond13" atomRefs="DESMOSTEROL-CPD-atom26 DESMOSTEROL-CPD-atom15" order="1"/> <bond id="DESMOSTEROL-CPD-bond14" atomRefs="DESMOSTEROL-CPD-atom23 DESMOSTEROL-CPD-atom14" order="1"/> <bond id="DESMOSTEROL-CPD-bond15" atomRefs="DESMOSTEROL-CPD-atom14 DESMOSTEROL-CPD-atom15" order="1"/> <bond id="DESMOSTEROL-CPD-bond16" atomRefs="DESMOSTEROL-CPD-atom13 DESMOSTEROL-CPD-atom27" order="1"/> <bond id="DESMOSTEROL-CPD-bond17" atomRefs="DESMOSTEROL-CPD-atom12 DESMOSTEROL-CPD-atom21" order="1"/> <bond id="DESMOSTEROL-CPD-bond18" atomRefs="DESMOSTEROL-CPD-atom12 DESMOSTEROL-CPD-atom13" order="1"/> <bond id="DESMOSTEROL-CPD-bond19" atomRefs="DESMOSTEROL-CPD-atom11 DESMOSTEROL-CPD-atom22" order="1"/> <bond id="DESMOSTEROL-CPD-bond20" atomRefs="DESMOSTEROL-CPD-atom24 DESMOSTEROL-CPD-atom10" order="1"/> <bond id="DESMOSTEROL-CPD-bond21" atomRefs="DESMOSTEROL-CPD-atom9 DESMOSTEROL-CPD-atom11" order="1"/> <bond id="DESMOSTEROL-CPD-bond22" atomRefs="DESMOSTEROL-CPD-atom8 DESMOSTEROL-CPD-atom20" order="2"/> <bond id="DESMOSTEROL-CPD-bond23" atomRefs="DESMOSTEROL-CPD-atom8 DESMOSTEROL-CPD-atom10" order="1"/> <bond id="DESMOSTEROL-CPD-bond24" atomRefs="DESMOSTEROL-CPD-atom7 DESMOSTEROL-CPD-atom19" order="2"/> <bond id="DESMOSTEROL-CPD-bond25" atomRefs="DESMOSTEROL-CPD-atom7 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<bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-bond53" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom55 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom64" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-bond54" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom53 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom63" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-bond55" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom52 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom53" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-bond56" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom51 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom54" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-bond57" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom50 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom53" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-bond58" atomRefs="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom50 N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-atom54" order="1"/> <bond id="N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F-bond59" 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C(C(CC(NC8(OC(CO)C(OC6(OC(CO)C(OC5(OC(COC1(OC(CO)C(O)C(O)C1OC2(OC(CO)C(O)C(O)C(NC(C)=O)2)))C(O)C(OC4(OC(CO)C(O)C(O)C(OC3(OC(CO)C(O)C(O)C(NC(C)=O)3))4))C(O)5))C(O)C(NC(C)=O)6))C(OC7(OC(C(C(C7O)O)O)C))C(NC(C)=O)8))=O)[N+])([O-])=O
<cml> <molecule id="Cyclic-3-5-Ribonucleoside-Monophosphates" title="a nucleoside 3',5'-cyclic phosphate" formalCharge="-1" dictRef="dictCyclic-3-5-Ribonucleoside-Monophosphates"> <atomArray> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom1" elementType="O" x2="5616.0" y2="-1592.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom2" elementType="O" x2="7302.0" y2="-1530.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom3" elementType="C" x2="6877.0" y2="-2970.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom4" elementType="O" x2="6391.0" y2="-2517.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom5" elementType="O" x2="8193.0" y2="-3254.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom6" elementType="C" x2="7533.0" y2="-2775.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom7" elementType="C" x2="7782.0" y2="-1989.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom8" elementType="C" x2="8608.0" y2="-1989.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom9" elementType="C" x2="8862.0" y2="-2775.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom10" elementType="P" x2="6459.0" y2="-1593.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom11" elementType="O" x2="6459.0" y2="-776.0" formalCharge="-1"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom12" elementType="O" x2="9094.0" y2="-1321.0"/> <atom id="Cyclic-3-5-Ribonucleoside-Monophosphates-atom13" elementType="R" x2="9646.0" y2="-3034.0"/> </atomArray> <bondArray> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond1" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom9 Cyclic-3-5-Ribonucleoside-Monophosphates-atom13" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond2" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom8 Cyclic-3-5-Ribonucleoside-Monophosphates-atom9" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond3" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom7 Cyclic-3-5-Ribonucleoside-Monophosphates-atom8" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond4" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom6 Cyclic-3-5-Ribonucleoside-Monophosphates-atom7" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond5" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom5 Cyclic-3-5-Ribonucleoside-Monophosphates-atom9" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond6" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom5 Cyclic-3-5-Ribonucleoside-Monophosphates-atom6" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond7" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom4 Cyclic-3-5-Ribonucleoside-Monophosphates-atom10" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond8" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom6 Cyclic-3-5-Ribonucleoside-Monophosphates-atom3" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond9" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom3 Cyclic-3-5-Ribonucleoside-Monophosphates-atom4" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond10" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom2 Cyclic-3-5-Ribonucleoside-Monophosphates-atom10" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond11" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom7 Cyclic-3-5-Ribonucleoside-Monophosphates-atom2" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond12" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom1 Cyclic-3-5-Ribonucleoside-Monophosphates-atom10" order="2"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond13" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom10 Cyclic-3-5-Ribonucleoside-Monophosphates-atom11" order="1"/> <bond id="Cyclic-3-5-Ribonucleoside-Monophosphates-bond14" atomRefs="Cyclic-3-5-Ribonucleoside-Monophosphates-atom8 Cyclic-3-5-Ribonucleoside-Monophosphates-atom12" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(OP([O-])(=O)OC2(C1OC(C(O)2)[R]))</string> </molecule> </cml>
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id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond7" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom22 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom29" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond8" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom21 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom23" order="2"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond9" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom21 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom22" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond10" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom19 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom30" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond11" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom18 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom29" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond12" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom17 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom25" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond13" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom17 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom19" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond14" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom16 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom27" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond15" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom15 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom24" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond16" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom14 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom23" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond17" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom14 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom18" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond18" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom13 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom21" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond19" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom13 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom16" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond20" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom12 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom26" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond21" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom11 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom15" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond22" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom10 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom22" order="2"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond23" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom10 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom12" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond24" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom9 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom20" order="2"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond25" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom9 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom11" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond26" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom25 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom8" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond27" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom30 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom7" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond28" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom29 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom6" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond29" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom28 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom5" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond30" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom28 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom4" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond31" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom3 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom24" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond32" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom2 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom20" order="1"/> <bond id="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-bond33" atomRefs="44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom1 44-DIMETHYL-CHOLESTA-812-24-TRIENOL-atom20" order="1"/> <formula concise="H 46 O 1 C 29"/> 410.682 CC(C)=CCCC(C)C2(CC=C1(C3(CCC4(C(C)(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))
<cml> <molecule id="Heparan-sulfate-L-iduronate" title="[heparan-sulfate]-alpha-L-iduronate" formalCharge="0" dictRef="dictHeparan-sulfate-L-iduronate"> <atomArray> <atom id="Heparan-sulfate-L-iduronate-atom1" elementType="O" x2="1303.0" y2="1165.0"/> <atom id="Heparan-sulfate-L-iduronate-atom2" elementType="O" x2="1160.0" y2="1165.0"/> <atom id="Heparan-sulfate-L-iduronate-atom3" elementType="O" x2="1303.0" y2="1329.0"/> <atom id="Heparan-sulfate-L-iduronate-atom4" elementType="O" x2="1161.0" y2="1412.0"/> <atom id="Heparan-sulfate-L-iduronate-atom5" elementType="O" x2="1017.0" y2="1082.0"/> <atom id="Heparan-sulfate-L-iduronate-atom6" elementType="O" x2="946.0" y2="1205.0"/> <atom id="Heparan-sulfate-L-iduronate-atom7" elementType="C" x2="1232.0" y2="1206.0"/> <atom id="Heparan-sulfate-L-iduronate-atom8" elementType="C" x2="1232.0" y2="1288.0"/> <atom id="Heparan-sulfate-L-iduronate-atom9" elementType="C" x2="1089.0" y2="1205.0"/> <atom id="Heparan-sulfate-L-iduronate-atom10" elementType="C" x2="1161.0" y2="1329.0"/> <atom id="Heparan-sulfate-L-iduronate-atom11" elementType="C" x2="1089.0" y2="1287.0"/> <atom id="Heparan-sulfate-L-iduronate-atom12" elementType="C" x2="1017.0" y2="1165.0"/> <atom id="Heparan-sulfate-L-iduronate-atom13" elementType="O" x2="1016.0" y2="1327.0"/> <atom id="Heparan-sulfate-L-iduronate-atom14" elementType="R1" x2="945.0" y2="1368.0"/> <atom id="Heparan-sulfate-L-iduronate-atom15" elementType="R2" x2="1375.0" y2="1123.0"/> </atomArray> <bondArray> <bond id="Heparan-sulfate-L-iduronate-bond1" atomRefs="Heparan-sulfate-L-iduronate-atom7 Heparan-sulfate-L-iduronate-atom1" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond2" atomRefs="Heparan-sulfate-L-iduronate-atom2 Heparan-sulfate-L-iduronate-atom7" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond3" atomRefs="Heparan-sulfate-L-iduronate-atom2 Heparan-sulfate-L-iduronate-atom9" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond4" atomRefs="Heparan-sulfate-L-iduronate-atom8 Heparan-sulfate-L-iduronate-atom3" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond5" atomRefs="Heparan-sulfate-L-iduronate-atom10 Heparan-sulfate-L-iduronate-atom4" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond6" atomRefs="Heparan-sulfate-L-iduronate-atom5 Heparan-sulfate-L-iduronate-atom12" order="2"/> <bond id="Heparan-sulfate-L-iduronate-bond7" atomRefs="Heparan-sulfate-L-iduronate-atom6 Heparan-sulfate-L-iduronate-atom12" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond8" atomRefs="Heparan-sulfate-L-iduronate-atom7 Heparan-sulfate-L-iduronate-atom8" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond9" atomRefs="Heparan-sulfate-L-iduronate-atom8 Heparan-sulfate-L-iduronate-atom10" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond10" atomRefs="Heparan-sulfate-L-iduronate-atom9 Heparan-sulfate-L-iduronate-atom11" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond11" atomRefs="Heparan-sulfate-L-iduronate-atom9 Heparan-sulfate-L-iduronate-atom12" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond12" atomRefs="Heparan-sulfate-L-iduronate-atom10 Heparan-sulfate-L-iduronate-atom11" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond13" atomRefs="Heparan-sulfate-L-iduronate-atom11 Heparan-sulfate-L-iduronate-atom13" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond14" atomRefs="Heparan-sulfate-L-iduronate-atom13 Heparan-sulfate-L-iduronate-atom14" order="1"/> <bond id="Heparan-sulfate-L-iduronate-bond15" atomRefs="Heparan-sulfate-L-iduronate-atom1 Heparan-sulfate-L-iduronate-atom15" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(C(C(O[R1])C(C(O)=O)O1)O)O)O[R2]</string> </molecule> </cml>
<atom id="NITRIC-OXIDE-atom1" elementType="N" x2="-413.0" y2="-413.0" formalCharge="-1"/> <atom id="NITRIC-OXIDE-atom2" elementType="O" x2="412.0" y2="-413.0"/> <bond id="NITRIC-OXIDE-bond1" atomRefs="NITRIC-OXIDE-atom2 NITRIC-OXIDE-atom1" order="2"/> <formula concise="O 1 N 1"/> 31.014 [N-]=O
<cml> <molecule id="HEPARIN" title="heparin" formalCharge="-4" dictRef="dictHEPARIN"> <atomArray> <atom id="HEPARIN-atom1" elementType="C" x2="-183950.0" y2="81880.0"/> <atom id="HEPARIN-atom2" elementType="C" x2="-183950.0" y2="-630.0"/> <atom id="HEPARIN-atom3" elementType="C" x2="-255390.0" y2="-41880.0"/> <atom id="HEPARIN-atom4" elementType="C" x2="-112500.0" y2="123130.0"/> <atom id="HEPARIN-atom5" elementType="C" x2="-41050.0" y2="81880.0"/> <atom id="HEPARIN-atom6" elementType="C" x2="-41050.0" y2="-630.0"/> <atom id="HEPARIN-atom7" elementType="C" x2="112890.0" y2="-41880.0"/> <atom id="HEPARIN-atom8" elementType="C" x2="184340.0" y2="-630.0"/> <atom id="HEPARIN-atom9" elementType="C" x2="255790.0" y2="-41880.0"/> <atom id="HEPARIN-atom10" elementType="C" x2="255790.0" y2="-124380.0"/> <atom id="HEPARIN-atom11" elementType="C" x2="112890.0" y2="-124380.0"/> <atom id="HEPARIN-atom12" elementType="C" x2="41450.0" y2="-165630.0"/> <atom id="HEPARIN-atom13" elementType="N" x2="327230.0" y2="-630.0"/> <atom id="HEPARIN-atom14" elementType="S" x2="-41050.0" y2="-248130.0"/> <atom id="HEPARIN-atom15" elementType="S" x2="71640.0" y2="194570.0"/> <atom id="HEPARIN-atom16" elementType="S" x2="409730.0" y2="-630.0"/> <atom id="HEPARIN-atom17" elementType="O" x2="-255390.0" y2="-124380.0"/> <atom id="HEPARIN-atom18" elementType="O" x2="-326840.0" y2="-630.0" formalCharge="-1"/> <atom id="HEPARIN-atom19" elementType="O" x2="-255400.0" y2="123130.0"/> <atom id="HEPARIN-atom20" elementType="O" x2="-112500.0" y2="-41880.0"/> <atom id="HEPARIN-atom21" elementType="O" x2="-112500.0" y2="205630.0"/> <atom id="HEPARIN-atom22" elementType="O" x2="-8050.0" y2="215930.0" formalCharge="-1"/> <atom id="HEPARIN-atom23" elementType="O" x2="71640.0" y2="277070.0"/> <atom id="HEPARIN-atom24" elementType="O" x2="154140.0" y2="194570.0"/> <atom id="HEPARIN-atom25" elementType="O" x2="30390.0" y2="-41880.0"/> <atom id="HEPARIN-atom26" elementType="O" x2="184340.0" y2="81870.0"/> <atom id="HEPARIN-atom27" elementType="O" x2="184340.0" y2="-165630.0"/> <atom id="HEPARIN-atom28" elementType="O" x2="41450.0" y2="-248130.0"/> <atom id="HEPARIN-atom29" elementType="O" x2="-41050.0" y2="-330630.0" formalCharge="-1"/> <atom id="HEPARIN-atom30" elementType="O" x2="-123550.0" y2="-248130.0"/> <atom id="HEPARIN-atom31" elementType="O" x2="327240.0" y2="-165630.0"/> <atom id="HEPARIN-atom32" elementType="O" x2="492230.0" y2="-630.0" formalCharge="-1"/> <atom id="HEPARIN-atom33" elementType="O" x2="409730.0" y2="-83130.0"/> <atom id="HEPARIN-atom34" elementType="O" x2="409730.0" y2="81870.0"/> <atom id="HEPARIN-atom35" elementType="O" x2="30390.0" y2="123130.0"/> <atom id="HEPARIN-atom36" elementType="O" x2="-41050.0" y2="-165630.0"/> <atom id="HEPARIN-atom37" elementType="R2" x2="368490.0" y2="-237080.0"/> <atom id="HEPARIN-atom38" elementType="R1" x2="-296650.0" y2="194580.0"/> </atomArray> <bondArray> <bond id="HEPARIN-bond1" atomRefs="HEPARIN-atom20 HEPARIN-atom2" order="1"/> <bond id="HEPARIN-bond2" atomRefs="HEPARIN-atom20 HEPARIN-atom6" order="1"/> <bond id="HEPARIN-bond3" atomRefs="HEPARIN-atom2 HEPARIN-atom1" order="1"/> <bond id="HEPARIN-bond4" atomRefs="HEPARIN-atom1 HEPARIN-atom4" order="1"/> <bond id="HEPARIN-bond5" atomRefs="HEPARIN-atom4 HEPARIN-atom5" order="1"/> <bond id="HEPARIN-bond6" atomRefs="HEPARIN-atom5 HEPARIN-atom6" order="1"/> <bond id="HEPARIN-bond7" atomRefs="HEPARIN-atom19 HEPARIN-atom1" order="1"/> <bond id="HEPARIN-bond8" atomRefs="HEPARIN-atom3 HEPARIN-atom2" order="1"/> <bond id="HEPARIN-bond9" atomRefs="HEPARIN-atom3 HEPARIN-atom17" order="2"/> <bond id="HEPARIN-bond10" atomRefs="HEPARIN-atom3 HEPARIN-atom18" order="1"/> <bond id="HEPARIN-bond11" atomRefs="HEPARIN-atom4 HEPARIN-atom21" order="1"/> <bond id="HEPARIN-bond12" atomRefs="HEPARIN-atom35 HEPARIN-atom5" order="1"/> <bond id="HEPARIN-bond13" atomRefs="HEPARIN-atom35 HEPARIN-atom15" order="1"/> <bond id="HEPARIN-bond14" atomRefs="HEPARIN-atom15 HEPARIN-atom24" order="2"/> <bond id="HEPARIN-bond15" atomRefs="HEPARIN-atom15 HEPARIN-atom23" order="2"/> <bond id="HEPARIN-bond16" atomRefs="HEPARIN-atom15 HEPARIN-atom22" order="1"/> <bond id="HEPARIN-bond17" atomRefs="HEPARIN-atom6 HEPARIN-atom25" order="1"/> <bond id="HEPARIN-bond18" atomRefs="HEPARIN-atom25 HEPARIN-atom7" order="1"/> <bond id="HEPARIN-bond19" atomRefs="HEPARIN-atom11 HEPARIN-atom7" order="1"/> <bond id="HEPARIN-bond20" atomRefs="HEPARIN-atom7 HEPARIN-atom8" order="1"/> <bond id="HEPARIN-bond21" atomRefs="HEPARIN-atom27 HEPARIN-atom11" order="1"/> <bond id="HEPARIN-bond22" atomRefs="HEPARIN-atom27 HEPARIN-atom10" order="1"/> <bond id="HEPARIN-bond23" atomRefs="HEPARIN-atom8 HEPARIN-atom9" order="1"/> <bond id="HEPARIN-bond24" atomRefs="HEPARIN-atom9 HEPARIN-atom10" order="1"/> <bond id="HEPARIN-bond25" atomRefs="HEPARIN-atom8 HEPARIN-atom26" order="1"/> <bond id="HEPARIN-bond26" atomRefs="HEPARIN-atom13 HEPARIN-atom9" order="1"/> <bond id="HEPARIN-bond27" atomRefs="HEPARIN-atom31 HEPARIN-atom10" order="1"/> <bond id="HEPARIN-bond28" atomRefs="HEPARIN-atom11 HEPARIN-atom12" order="1"/> <bond id="HEPARIN-bond29" atomRefs="HEPARIN-atom12 HEPARIN-atom36" order="1"/> <bond id="HEPARIN-bond30" atomRefs="HEPARIN-atom36 HEPARIN-atom14" order="1"/> <bond id="HEPARIN-bond31" atomRefs="HEPARIN-atom14 HEPARIN-atom29" order="1"/> <bond id="HEPARIN-bond32" atomRefs="HEPARIN-atom14 HEPARIN-atom28" order="2"/> <bond id="HEPARIN-bond33" atomRefs="HEPARIN-atom14 HEPARIN-atom30" order="2"/> <bond id="HEPARIN-bond34" atomRefs="HEPARIN-atom13 HEPARIN-atom16" order="1"/> <bond id="HEPARIN-bond35" atomRefs="HEPARIN-atom16 HEPARIN-atom32" order="1"/> <bond id="HEPARIN-bond36" atomRefs="HEPARIN-atom16 HEPARIN-atom34" order="2"/> <bond id="HEPARIN-bond37" atomRefs="HEPARIN-atom16 HEPARIN-atom33" order="2"/> <bond id="HEPARIN-bond38" atomRefs="HEPARIN-atom31 HEPARIN-atom37" order="1"/> <bond id="HEPARIN-bond39" atomRefs="HEPARIN-atom19 HEPARIN-atom38" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([O-])(=O)C2(C(O[R1])C(O)C(OS([O-])(=O)=O)C(OC1(C(O)C(NS(=O)(=O)[O-])C(O[R2])OC(COS(=O)(=O)[O-])1))O2)</string> </molecule> </cml>
<cml> <molecule id="Peptidoglycan-With-Cleaved-Nac" title="a peptidoglycan with cleaved N-acetyl-glucosamine" formalCharge="-2"> <atomArray> <atom id="Peptidoglycan-With-Cleaved-Nac-atom1" elementType="C" x2="-5980.0" y2="-15375.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom2" elementType="O" x2="-5980.0" y2="-23625.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom3" elementType="C" x2="-13125.0" y2="-3000.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom4" elementType="C" x2="-13125.0" y2="-11250.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom5" elementType="N" x2="1164.0" y2="-11250.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom6" elementType="C" x2="1419.0" y2="5248.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom7" elementType="C" x2="8499.0" y2="1013.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom8" elementType="C" x2="8372.0" y2="-7236.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom9" elementType="C" x2="15452.0" y2="-11471.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom10" elementType="O" x2="15325.0" y2="-19720.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom11" elementType="C" x2="1546.0" y2="13497.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom12" elementType="O" x2="8754.0" y2="17511.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom13" elementType="O" x2="-5534.0" y2="17732.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom14" elementType="N" x2="22760.0" y2="-7217.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom15" elementType="R" x2="29573.0" y2="5344.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom16" elementType="C" x2="29793.0" y2="-2904.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom17" elementType="C" x2="37045.0" y2="-6837.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom18" elementType="O" x2="37744.0" y2="-14145.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom19" elementType="N" x2="44077.0" y2="-2523.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom20" elementType="C" x2="58367.0" y2="-2523.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom21" elementType="O" x2="58367.0" y2="-10773.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom22" elementType="C" x2="51222.0" y2="9852.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom23" elementType="C" x2="51222.0" y2="1602.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom24" elementType="N" x2="65511.0" y2="1602.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom25" elementType="C" x2="79801.0" y2="1602.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom26" elementType="O" x2="79801.0" y2="-6648.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom27" elementType="O" x2="86945.0" y2="5727.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom28" elementType="C" x2="72656.0" y2="13977.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom29" elementType="C" x2="72656.0" y2="5727.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom30" elementType="N" x2="-20270.0" y2="-15375.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom31" elementType="C" x2="-27415.0" y2="-11250.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom32" elementType="C" x2="-34559.0" y2="-15375.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom33" elementType="O" x2="-27414.0" y2="-3000.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom34" elementType="C" x2="-41704.0" y2="-11250.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom35" elementType="O" x2="-34560.0" y2="-23625.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom36" elementType="C" x2="-34560.0" y2="-31875.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom37" elementType="C" x2="-41704.0" y2="-44250.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom38" elementType="C" x2="-41704.0" y2="-36000.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom39" elementType="C" x2="-27415.0" y2="-36000.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom40" elementType="C" x2="-27415.0" y2="-44250.0"/> <atom id="Peptidoglycan-With-Cleaved-Nac-atom41" elementType="C" x2="-48849.0" y2="-48375.0"/> <atom 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id="Peptidoglycan-With-Cleaved-Nac-bond55" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom4 Peptidoglycan-With-Cleaved-Nac-atom30" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond56" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom1 Peptidoglycan-With-Cleaved-Nac-atom2" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond57" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom1 Peptidoglycan-With-Cleaved-Nac-atom5" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond58" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom4 Peptidoglycan-With-Cleaved-Nac-atom1" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond59" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom72 Peptidoglycan-With-Cleaved-Nac-atom73" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond60" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom62 Peptidoglycan-With-Cleaved-Nac-atom63" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond61" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom74 Peptidoglycan-With-Cleaved-Nac-atom75" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond62" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom63 Peptidoglycan-With-Cleaved-Nac-atom64" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond63" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom89 Peptidoglycan-With-Cleaved-Nac-atom88" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond64" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom91 Peptidoglycan-With-Cleaved-Nac-atom92" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond65" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom92 Peptidoglycan-With-Cleaved-Nac-atom89" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond66" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom91 Peptidoglycan-With-Cleaved-Nac-atom93" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond67" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom64 Peptidoglycan-With-Cleaved-Nac-atom65" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond68" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom94 Peptidoglycan-With-Cleaved-Nac-atom95" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond69" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom64 Peptidoglycan-With-Cleaved-Nac-atom66" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond70" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom65 Peptidoglycan-With-Cleaved-Nac-atom67" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond71" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom74 Peptidoglycan-With-Cleaved-Nac-atom73" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond72" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom76 Peptidoglycan-With-Cleaved-Nac-atom77" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond73" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom94 Peptidoglycan-With-Cleaved-Nac-atom93" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond74" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom96 Peptidoglycan-With-Cleaved-Nac-atom97" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond75" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom97 Peptidoglycan-With-Cleaved-Nac-atom94" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond76" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom96 Peptidoglycan-With-Cleaved-Nac-atom98" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond77" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom77 Peptidoglycan-With-Cleaved-Nac-atom74" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond78" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom99 Peptidoglycan-With-Cleaved-Nac-atom100" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond79" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom76 Peptidoglycan-With-Cleaved-Nac-atom78" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond80" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom60 Peptidoglycan-With-Cleaved-Nac-atom62" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond81" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom79 Peptidoglycan-With-Cleaved-Nac-atom80" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond82" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom99 Peptidoglycan-With-Cleaved-Nac-atom98" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond83" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom101 Peptidoglycan-With-Cleaved-Nac-atom102" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond84" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom102 Peptidoglycan-With-Cleaved-Nac-atom99" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond85" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom101 Peptidoglycan-With-Cleaved-Nac-atom103" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond86" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom104 Peptidoglycan-With-Cleaved-Nac-atom105" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond87" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom58 Peptidoglycan-With-Cleaved-Nac-atom59" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond88" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom59 Peptidoglycan-With-Cleaved-Nac-atom60" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond89" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom79 Peptidoglycan-With-Cleaved-Nac-atom78" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond90" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom81 Peptidoglycan-With-Cleaved-Nac-atom82" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond91" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom104 Peptidoglycan-With-Cleaved-Nac-atom103" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond92" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom106 Peptidoglycan-With-Cleaved-Nac-atom107" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond93" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom107 Peptidoglycan-With-Cleaved-Nac-atom104" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond94" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom106 Peptidoglycan-With-Cleaved-Nac-atom108" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond95" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom82 Peptidoglycan-With-Cleaved-Nac-atom79" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond96" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom109 Peptidoglycan-With-Cleaved-Nac-atom110" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond97" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom81 Peptidoglycan-With-Cleaved-Nac-atom83" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond98" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom67 Peptidoglycan-With-Cleaved-Nac-atom68" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond99" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom84 Peptidoglycan-With-Cleaved-Nac-atom85" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond100" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom68 Peptidoglycan-With-Cleaved-Nac-atom69" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond101" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom109 Peptidoglycan-With-Cleaved-Nac-atom108" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond102" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom111 Peptidoglycan-With-Cleaved-Nac-atom112" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond103" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom112 Peptidoglycan-With-Cleaved-Nac-atom109" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond104" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom69 Peptidoglycan-With-Cleaved-Nac-atom70" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond105" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom69 Peptidoglycan-With-Cleaved-Nac-atom71" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond106" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom70 Peptidoglycan-With-Cleaved-Nac-atom72" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond107" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom84 Peptidoglycan-With-Cleaved-Nac-atom83" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond108" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom86 Peptidoglycan-With-Cleaved-Nac-atom87" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond109" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom87 Peptidoglycan-With-Cleaved-Nac-atom84" order="2"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond110" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom86 Peptidoglycan-With-Cleaved-Nac-atom88" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond111" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom59 Peptidoglycan-With-Cleaved-Nac-atom61" order="1"/> <bond id="Peptidoglycan-With-Cleaved-Nac-bond112" atomRefs="Peptidoglycan-With-Cleaved-Nac-atom89 Peptidoglycan-With-Cleaved-Nac-atom90" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C(NC(C(OC1(C(C(OC(C1NC(=O)C)OP(OP(OCC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CC)C)C)C)C)C)C)C)([O-])=O)([O-])=O)CO)O))C)=O)C)(NC(CCC(O)=O)C(=O)NC([R])C(=O)NC(C(NC(C(O)=O)C)=O)C)=O</string> </molecule> </cml>
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atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom74 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom75" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond190" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom72 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom74" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond191" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom72 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom73" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond192" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom70 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom71" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond193" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom70 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom72" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond194" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom69 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom71" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond195" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom67 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom69" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond196" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom67 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom68" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond197" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom65 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom66" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond198" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom65 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom67" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond199" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom64 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom66" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond200" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom62 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom64" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond201" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom62 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom63" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond202" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom60 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom61" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond203" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom60 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom62" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond204" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom59 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom61" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond205" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom57 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom59" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond206" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom57 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom58" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond207" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom55 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom56" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond208" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom55 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom57" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond209" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom54 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom56" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond210" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom52 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom54" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond211" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom52 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom53" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond212" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom50 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom51" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond213" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom50 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom52" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond214" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom49 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom51" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond215" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom47 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom49" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond216" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom47 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom48" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond217" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom46 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom47" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond218" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom46 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom45" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond219" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom44 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom45" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond220" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom42 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom44" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond221" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom42 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom43" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond222" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom41 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom42" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond223" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom41 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom40" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond224" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom39 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom40" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond225" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom37 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom39" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond226" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom37 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom38" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond227" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom35 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom36" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond228" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom35 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom37" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond229" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom34 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom36" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond230" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom32 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom34" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond231" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom32 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom33" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond232" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom31 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom32" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond233" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom31 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom30" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond234" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom29 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom30" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond235" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom27 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom29" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond236" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom27 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom28" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond237" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom25 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom26" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond238" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom25 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom27" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond239" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom18 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom24" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond240" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom23 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom24" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond241" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom21 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom23" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond242" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom21 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom22" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond243" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom19 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom21" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond244" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom19 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom20" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond245" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom17 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom26" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond246" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom15 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom17" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond247" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom15 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom16" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond248" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom18 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom15" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond249" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom14 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom20" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond250" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom11 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom12" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond251" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom11 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom14" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond252" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom11 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom13" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond253" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom10 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom12" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond254" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom9 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom10" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond255" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom7 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom9" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond256" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom7 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom8" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond257" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom7 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom6" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond258" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom5 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom6" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond259" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom3 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom5" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond260" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom2 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom4" order="1"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond261" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom2 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom3" order="2"/> <bond id="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-bond262" atomRefs="OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom2 OLIGOSACCHARIDE-DIPHOSPHODOLICHOL-atom1" order="1"/> <formula concise="H 278 P 2 N 2 O 77 C 168"/> 3619.959 CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(OP(OC1(OC(CO)C(C(O)C(NC(C)=O)1)OC2(C(C(C(C(O2)CO)OC3(C(C(C(C(O3)COC4(C(C(C(C(O4)COC5(C(C(C(C(O5)CO)O)O)OC6(C(C(C(C(O6)CO)O)O)O)))O)OC7(C(C(C(C(O7)CO)O)O)OC8(C(C(C(C(O8)CO)O)O)O)))O))O)OC9(C(C(C(C(O9)CO)O)O)OC%10(C(C(C(C(O%10)CO)O)O)OC%11(C(C(C(C(O%11)CO)O)OC%12(C(C(C(C(O%12)CO)O)OC%13(C(C(C(C(O%13)CO)O)O)OC%14(C(C(C(C(O%14)CO)O)O)O)))O))O))))O))O)NC(=O)C)))(=O)[O-])(=O)[O-])C)C
<cml> <molecule id="1-4-alpha-D-Glucan" title="a 1,4-alpha-D-glucan" formalCharge="0" dictRef="dict1-4-alpha-D-Glucan"> <atomArray> <atom id="1-4-alpha-D-Glucan-atom1" elementType="O" x2="-11196.0" y2="-15322.0"/> <atom id="1-4-alpha-D-Glucan-atom2" elementType="C" x2="-18340.0" y2="-11197.0"/> <atom id="1-4-alpha-D-Glucan-atom3" elementType="C" x2="-18340.0" y2="-2946.0"/> <atom id="1-4-alpha-D-Glucan-atom4" elementType="C" x2="-11196.0" y2="1179.0"/> <atom id="1-4-alpha-D-Glucan-atom5" elementType="C" x2="-4052.0" y2="-2946.0"/> <atom id="1-4-alpha-D-Glucan-atom6" elementType="C" x2="-4052.0" y2="-11197.0"/> <atom id="1-4-alpha-D-Glucan-atom7" elementType="O" x2="3093.0" y2="-15322.0"/> <atom id="1-4-alpha-D-Glucan-atom8" elementType="O" x2="3093.0" y2="1179.0"/> <atom id="1-4-alpha-D-Glucan-atom9" elementType="O" x2="-11196.0" y2="9429.0"/> <atom id="1-4-alpha-D-Glucan-atom10" elementType="R" x2="-25485.0" y2="1179.0"/> <atom id="1-4-alpha-D-Glucan-atom11" elementType="C" x2="-25485.0" y2="-15322.0"/> <atom id="1-4-alpha-D-Glucan-atom12" elementType="O" x2="-32630.0" y2="-11197.0"/> <atom id="1-4-alpha-D-Glucan-atom13" elementType="R" x2="11343.0" y2="-15322.0"/> </atomArray> <bondArray> <bond id="1-4-alpha-D-Glucan-bond1" atomRefs="1-4-alpha-D-Glucan-atom1 1-4-alpha-D-Glucan-atom2" order="1"/> <bond id="1-4-alpha-D-Glucan-bond2" atomRefs="1-4-alpha-D-Glucan-atom2 1-4-alpha-D-Glucan-atom3" order="1"/> <bond id="1-4-alpha-D-Glucan-bond3" atomRefs="1-4-alpha-D-Glucan-atom3 1-4-alpha-D-Glucan-atom4" order="1"/> <bond id="1-4-alpha-D-Glucan-bond4" atomRefs="1-4-alpha-D-Glucan-atom4 1-4-alpha-D-Glucan-atom5" order="1"/> <bond id="1-4-alpha-D-Glucan-bond5" atomRefs="1-4-alpha-D-Glucan-atom5 1-4-alpha-D-Glucan-atom6" order="1"/> <bond id="1-4-alpha-D-Glucan-bond6" atomRefs="1-4-alpha-D-Glucan-atom1 1-4-alpha-D-Glucan-atom6" order="1"/> <bond id="1-4-alpha-D-Glucan-bond7" atomRefs="1-4-alpha-D-Glucan-atom6 1-4-alpha-D-Glucan-atom7" order="1"/> <bond id="1-4-alpha-D-Glucan-bond8" atomRefs="1-4-alpha-D-Glucan-atom5 1-4-alpha-D-Glucan-atom8" order="1"/> <bond id="1-4-alpha-D-Glucan-bond9" atomRefs="1-4-alpha-D-Glucan-atom4 1-4-alpha-D-Glucan-atom9" order="1"/> <bond id="1-4-alpha-D-Glucan-bond10" atomRefs="1-4-alpha-D-Glucan-atom3 1-4-alpha-D-Glucan-atom10" order="1"/> <bond id="1-4-alpha-D-Glucan-bond11" atomRefs="1-4-alpha-D-Glucan-atom2 1-4-alpha-D-Glucan-atom11" order="1"/> <bond id="1-4-alpha-D-Glucan-bond12" atomRefs="1-4-alpha-D-Glucan-atom11 1-4-alpha-D-Glucan-atom12" order="1"/> <bond id="1-4-alpha-D-Glucan-bond13" atomRefs="1-4-alpha-D-Glucan-atom7 1-4-alpha-D-Glucan-atom13" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C([R])C(O)C(O)C(O[R])O1)</string> </molecule> </cml>
<cml> <molecule id="Maltodextrins" title="a maltodextrin" formalCharge="0" dictRef="dictMaltodextrins"> <atomArray> <atom id="Maltodextrins-atom1" elementType="O" x2="11257.0" y2="32231.0"/> <atom id="Maltodextrins-atom2" elementType="O" x2="-3046.0" y2="40506.0"/> <atom id="Maltodextrins-atom3" elementType="R1" x2="-17347.0" y2="32231.0"/> <atom id="Maltodextrins-atom4" elementType="O" x2="-3046.0" y2="15729.0"/> <atom id="Maltodextrins-atom5" elementType="C" x2="4105.0" y2="19889.0"/> <atom id="Maltodextrins-atom6" elementType="C" x2="4105.0" y2="28116.0"/> <atom id="Maltodextrins-atom7" elementType="C" x2="-3046.0" y2="32231.0"/> <atom id="Maltodextrins-atom8" elementType="C" x2="-10243.0" y2="28116.0"/> <atom id="Maltodextrins-atom9" elementType="C" x2="-10243.0" y2="19889.0"/> <atom id="Maltodextrins-atom10" elementType="O" x2="34795.0" y2="23189.0"/> <atom id="Maltodextrins-atom11" elementType="O" x2="34795.0" y2="-1589.0"/> <atom id="Maltodextrins-atom12" elementType="C" x2="41947.0" y2="2572.0"/> <atom id="Maltodextrins-atom13" elementType="C" x2="41947.0" y2="10798.0"/> <atom id="Maltodextrins-atom14" elementType="C" x2="34795.0" y2="14914.0"/> <atom id="Maltodextrins-atom15" elementType="C" x2="27599.0" y2="10798.0"/> <atom id="Maltodextrins-atom16" elementType="C" x2="27599.0" y2="2572.0"/> <atom id="Maltodextrins-atom17" elementType="O" x2="87902.0" y2="-23075.0"/> <atom id="Maltodextrins-atom18" elementType="O" x2="87902.0" y2="-6573.0"/> <atom id="Maltodextrins-atom19" elementType="O" x2="73600.0" y2="1702.0"/> <atom id="Maltodextrins-atom20" elementType="O" x2="73600.0" y2="-23075.0"/> <atom id="Maltodextrins-atom21" elementType="C" x2="80751.0" y2="-18915.0"/> <atom id="Maltodextrins-atom22" elementType="C" x2="80751.0" y2="-10687.0"/> <atom id="Maltodextrins-atom23" elementType="C" x2="73600.0" y2="-6573.0"/> <atom id="Maltodextrins-atom24" elementType="C" x2="66403.0" y2="-10687.0"/> <atom id="Maltodextrins-atom25" elementType="C" x2="66403.0" y2="-18915.0"/> <atom id="Maltodextrins-atom26" elementType="C" x2="-17386.0" y2="15767.0"/> <atom id="Maltodextrins-atom27" elementType="C" x2="20457.0" y2="-1550.0"/> <atom id="Maltodextrins-atom28" elementType="C" x2="59261.0" y2="-23036.0"/> <atom id="Maltodextrins-atom29" elementType="O" x2="13316.0" y2="2575.0"/> <atom id="Maltodextrins-atom30" elementType="O" x2="-24526.0" y2="19893.0"/> <atom id="Maltodextrins-atom31" elementType="O" x2="16723.0" y2="14706.0"/> <atom id="Maltodextrins-atom32" elementType="O" x2="49085.0" y2="14927.0"/> <atom id="Maltodextrins-atom33" elementType="O" x2="54780.0" y2="-4396.0"/> <atom id="Maltodextrins-atom34" elementType="O" x2="51470.0" y2="-18593.0"/> </atomArray> <bondArray> <bond id="Maltodextrins-bond1" atomRefs="Maltodextrins-atom28 Maltodextrins-atom34" order="1"/> <bond id="Maltodextrins-bond2" atomRefs="Maltodextrins-atom24 Maltodextrins-atom33" order="1"/> <bond id="Maltodextrins-bond3" atomRefs="Maltodextrins-atom13 Maltodextrins-atom32" order="1"/> <bond id="Maltodextrins-bond4" atomRefs="Maltodextrins-atom15 Maltodextrins-atom31" order="1"/> <bond id="Maltodextrins-bond5" atomRefs="Maltodextrins-atom5 Maltodextrins-atom31" order="1"/> <bond id="Maltodextrins-bond6" atomRefs="Maltodextrins-atom26 Maltodextrins-atom30" order="1"/> <bond id="Maltodextrins-bond7" atomRefs="Maltodextrins-atom27 Maltodextrins-atom29" order="1"/> <bond id="Maltodextrins-bond8" atomRefs="Maltodextrins-atom25 Maltodextrins-atom28" order="1"/> <bond id="Maltodextrins-bond9" atomRefs="Maltodextrins-atom16 Maltodextrins-atom27" order="1"/> <bond id="Maltodextrins-bond10" atomRefs="Maltodextrins-atom9 Maltodextrins-atom26" order="1"/> <bond id="Maltodextrins-bond11" atomRefs="Maltodextrins-atom23 Maltodextrins-atom19" order="1"/> <bond id="Maltodextrins-bond12" atomRefs="Maltodextrins-atom22 Maltodextrins-atom18" order="1"/> <bond id="Maltodextrins-bond13" atomRefs="Maltodextrins-atom21 Maltodextrins-atom17" order="1"/> <bond id="Maltodextrins-bond14" atomRefs="Maltodextrins-atom21 Maltodextrins-atom20" order="1"/> <bond id="Maltodextrins-bond15" atomRefs="Maltodextrins-atom22 Maltodextrins-atom21" order="1"/> <bond id="Maltodextrins-bond16" atomRefs="Maltodextrins-atom23 Maltodextrins-atom22" order="1"/> <bond id="Maltodextrins-bond17" atomRefs="Maltodextrins-atom24 Maltodextrins-atom23" order="1"/> <bond id="Maltodextrins-bond18" atomRefs="Maltodextrins-atom25 Maltodextrins-atom24" order="1"/> <bond id="Maltodextrins-bond19" atomRefs="Maltodextrins-atom20 Maltodextrins-atom25" order="1"/> <bond id="Maltodextrins-bond20" atomRefs="Maltodextrins-atom14 Maltodextrins-atom10" order="1"/> <bond id="Maltodextrins-bond21" atomRefs="Maltodextrins-atom12 Maltodextrins-atom33" order="1"/> <bond id="Maltodextrins-bond22" atomRefs="Maltodextrins-atom12 Maltodextrins-atom11" order="1"/> <bond id="Maltodextrins-bond23" atomRefs="Maltodextrins-atom13 Maltodextrins-atom12" order="1"/> <bond id="Maltodextrins-bond24" atomRefs="Maltodextrins-atom14 Maltodextrins-atom13" order="1"/> <bond id="Maltodextrins-bond25" atomRefs="Maltodextrins-atom15 Maltodextrins-atom14" order="1"/> <bond id="Maltodextrins-bond26" atomRefs="Maltodextrins-atom16 Maltodextrins-atom15" order="1"/> <bond id="Maltodextrins-bond27" atomRefs="Maltodextrins-atom11 Maltodextrins-atom16" order="1"/> <bond id="Maltodextrins-bond28" atomRefs="Maltodextrins-atom8 Maltodextrins-atom3" order="1"/> <bond id="Maltodextrins-bond29" atomRefs="Maltodextrins-atom7 Maltodextrins-atom2" order="1"/> <bond id="Maltodextrins-bond30" atomRefs="Maltodextrins-atom6 Maltodextrins-atom1" order="1"/> <bond id="Maltodextrins-bond31" atomRefs="Maltodextrins-atom5 Maltodextrins-atom4" order="1"/> <bond id="Maltodextrins-bond32" atomRefs="Maltodextrins-atom6 Maltodextrins-atom5" order="1"/> <bond id="Maltodextrins-bond33" atomRefs="Maltodextrins-atom7 Maltodextrins-atom6" order="1"/> <bond id="Maltodextrins-bond34" atomRefs="Maltodextrins-atom8 Maltodextrins-atom7" order="1"/> <bond id="Maltodextrins-bond35" atomRefs="Maltodextrins-atom9 Maltodextrins-atom8" order="1"/> <bond id="Maltodextrins-bond36" atomRefs="Maltodextrins-atom4 Maltodextrins-atom9" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(C(C(C(C(O1)CO)[R1])O)O)OC2(C(OC(C(C2O)O)OC3(C(OC(C(C3O)O)O)CO))CO)</string> </molecule> </cml>
<atom id="CPD1G-0-atom1" elementType="C" x2="169400.0" y2="-82640.0"/> <atom id="CPD1G-0-atom2" elementType="O" x2="-126700.0" y2="168020.0"/> <atom id="CPD1G-0-atom3" elementType="O" x2="28920.0" y2="-236890.0"/> <atom id="CPD1G-0-atom4" elementType="C" x2="-199700.0" y2="45440.0"/> <atom id="CPD1G-0-atom5" elementType="C" x2="-126700.0" y2="86770.0"/> <atom id="CPD1G-0-atom6" elementType="O" x2="24790.0" y2="-82640.0"/> <atom id="CPD1G-0-atom7" elementType="O" x2="-320900.0" y2="-37180.0"/> <atom id="CPD1G-0-atom8" elementType="O" x2="-261670.0" y2="90900.0"/> <atom id="CPD1G-0-atom9" elementType="O" x2="319520.0" y2="-239640.0"/> <atom id="CPD1G-0-atom10" elementType="C" x2="-199700.0" y2="-35810.0"/> <atom id="CPD1G-0-atom11" elementType="O" x2="169400.0" y2="2750.0"/> <atom id="CPD1G-0-atom12" elementType="C" x2="-57840.0" y2="-35810.0"/> <atom id="CPD1G-0-atom13" elementType="C" x2="95030.0" y2="-126700.0"/> <atom id="CPD1G-0-atom14" elementType="O" x2="-126700.0" y2="-88150.0"/> <atom id="CPD1G-0-atom15" elementType="C" x2="169400.0" y2="-242390.0"/> <atom id="CPD1G-0-atom16" elementType="N" x2="12400.0" y2="86770.0" formalCharge="1"/> <atom id="CPD1G-0-atom17" elementType="C" x2="246520.0" y2="-126700.0"/> <atom id="CPD1G-0-atom18" elementType="O" x2="314010.0" y2="-74370.0"/> <atom id="CPD1G-0-atom19" elementType="C" x2="246520.0" y2="-198330.0"/> <atom id="CPD1G-0-atom20" elementType="C" x2="-57840.0" y2="41320.0"/> <atom id="CPD1G-0-atom21" elementType="C" x2="-261670.0" y2="-74370.0"/> <atom id="CPD1G-0-atom22" elementType="C" x2="95030.0" y2="-198330.0"/> <atom id="CPD1G-0-atom23" elementType="O" x2="166640.0" y2="-320900.0"/> <bond id="CPD1G-0-bond1" atomRefs="CPD1G-0-atom15 CPD1G-0-atom23" order="1"/> <bond id="CPD1G-0-bond2" atomRefs="CPD1G-0-atom22 CPD1G-0-atom13" order="1"/> <bond id="CPD1G-0-bond3" atomRefs="CPD1G-0-atom21 CPD1G-0-atom7" order="1"/> <bond id="CPD1G-0-bond4" atomRefs="CPD1G-0-atom20 CPD1G-0-atom12" order="1"/> <bond id="CPD1G-0-bond5" atomRefs="CPD1G-0-atom20 CPD1G-0-atom16" order="1"/> <bond id="CPD1G-0-bond6" atomRefs="CPD1G-0-atom19 CPD1G-0-atom9" order="1"/> <bond id="CPD1G-0-bond7" atomRefs="CPD1G-0-atom19 CPD1G-0-atom15" order="1"/> <bond id="CPD1G-0-bond8" atomRefs="CPD1G-0-atom17 CPD1G-0-atom18" order="1"/> <bond id="CPD1G-0-bond9" atomRefs="CPD1G-0-atom17 CPD1G-0-atom19" order="1"/> <bond id="CPD1G-0-bond10" atomRefs="CPD1G-0-atom15 CPD1G-0-atom22" order="1"/> <bond id="CPD1G-0-bond11" atomRefs="CPD1G-0-atom14 CPD1G-0-atom10" order="1"/> <bond id="CPD1G-0-bond12" atomRefs="CPD1G-0-atom13 CPD1G-0-atom6" order="1"/> <bond id="CPD1G-0-bond13" atomRefs="CPD1G-0-atom13 CPD1G-0-atom1" order="1"/> <bond id="CPD1G-0-bond14" atomRefs="CPD1G-0-atom12 CPD1G-0-atom14" order="1"/> <bond id="CPD1G-0-bond15" atomRefs="CPD1G-0-atom10 CPD1G-0-atom21" order="1"/> <bond id="CPD1G-0-bond16" atomRefs="CPD1G-0-atom10 CPD1G-0-atom4" order="1"/> <bond id="CPD1G-0-bond17" atomRefs="CPD1G-0-atom12 CPD1G-0-atom6" order="1"/> <bond id="CPD1G-0-bond18" atomRefs="CPD1G-0-atom5 CPD1G-0-atom20" order="1"/> <bond id="CPD1G-0-bond19" atomRefs="CPD1G-0-atom4 CPD1G-0-atom8" order="1"/> <bond id="CPD1G-0-bond20" atomRefs="CPD1G-0-atom4 CPD1G-0-atom5" order="1"/> <bond id="CPD1G-0-bond21" atomRefs="CPD1G-0-atom22 CPD1G-0-atom3" order="1"/> <bond id="CPD1G-0-bond22" atomRefs="CPD1G-0-atom5 CPD1G-0-atom2" order="1"/> <bond id="CPD1G-0-bond23" atomRefs="CPD1G-0-atom1 CPD1G-0-atom11" order="1"/> <bond id="CPD1G-0-bond24" atomRefs="CPD1G-0-atom1 CPD1G-0-atom17" order="1"/> <formula concise="H 24 N 1 O 10 C 12"/> 342.322 C2(OC1(C(C(C(C(C(O)1)O)O)O)O))(OC(C(C(O)C([N+])2)O)CO)
<cml> <molecule id="RH" title="an organic molecule" formalCharge="0" dictRef="dictRH"> <atomArray> <atom id="RH-atom1" elementType="R" x2="-2375.0" y2="-438.0"/> <atom id="RH-atom2" elementType="H" x2="-1550.0" y2="-438.0"/> </atomArray> <bondArray> <bond id="RH-bond1" atomRefs="RH-atom1 RH-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">[RH]</string> </molecule> </cml>
<cml> <molecule id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R" title="N-acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R" formalCharge="0" dictRef="dictGLUCOSAMINYL-14-ETCETERA-MANNOSYL-R"> <atomArray> <atom id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom1" elementType="C" x2="41225.0" y2="0.0"/> <atom id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom2" elementType="C" x2="40933.0" y2="-100903.0"/> <atom id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom3" elementType="C" x2="87536.0" y2="-47833.0"/> <atom id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom4" elementType="O" x2="52540.0" y2="-7691.0"/> <atom id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom5" elementType="O" x2="26006.0" y2="-98577.0"/> <atom id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom6" elementType="O" x2="80571.0" y2="-60933.0"/> <atom id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom7" elementType="O" x2="0.0" y2="-17361.0"/> <atom 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atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom35 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom58" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond43" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom35 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom65" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond44" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom36 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom59" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond45" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom36 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom66" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond46" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom37 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom60" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond47" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom37 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom67" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond48" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom38 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom61" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond49" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom38 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom68" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond50" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom39 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom63" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond51" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom39 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom69" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond52" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom65 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom40" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond53" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom74 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom40" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond54" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom66 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom41" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond55" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom75 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom41" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond56" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom67 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom42" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond57" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom76 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom42" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond58" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom69 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom43" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond59" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom73 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom43" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond60" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom47 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom51" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond61" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom47 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom58" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond62" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom48 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom52" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond63" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom48 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom59" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond64" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom49 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom53" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond65" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom49 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom60" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond66" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom50 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom54" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond67" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom50 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom61" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond68" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom51 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom70" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond69" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom52 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom71" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond70" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom53 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom72" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond71" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom54 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom75" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond72" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom55 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom62" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond73" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom55 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom73" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond74" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom56 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom64" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond75" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom56 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom73" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond76" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom57 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom74" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond77" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom57 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom76" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond78" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom63 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom74" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond79" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom65 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom70" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond80" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom66 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom71" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond81" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom67 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom72" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond82" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom68 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom75" order="1"/> <bond id="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-bond83" atomRefs="GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom69 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R-atom76" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC(NC6(C(OC1(C(OC(C(C1O)OC2(C(C(C(C(O2)CO)O)O)NC(=O)C))OC3(C(C(OC(C3O)COC4(C(C(C(C(O4)CO)O)O)OC5(C(C(C(C(O5)CO)O)O)NC(=O)C)))O[R1][Protein])O))CO))OC(C(C6O)O)CO))=O</string> </molecule> </cml>
<atom id="TYR-atom1" elementType="C" x2="10298.0" y2="-1530.0"/> <atom id="TYR-atom2" elementType="C" x2="18086.0" y2="-4318.0"/> <atom id="TYR-atom3" elementType="C" x2="4041.0" y2="-6936.0"/> <atom id="TYR-atom4" elementType="N" x2="10298.0" y2="6597.0" formalCharge="1"/> <atom id="TYR-atom5" elementType="O" x2="24752.0" y2="442.0" formalCharge="-1"/> <atom id="TYR-atom6" elementType="O" x2="18255.0" y2="-11765.0"/> <atom id="TYR-atom7" elementType="C" x2="-3065.0" y2="-2789.0"/> <atom id="TYR-atom8" elementType="C" x2="-3065.0" y2="5440.0"/> <atom id="TYR-atom9" elementType="C" x2="-10206.0" y2="-6936.0"/> <atom id="TYR-atom10" elementType="C" x2="-10206.0" y2="9555.0"/> <atom id="TYR-atom11" elementType="C" x2="-17381.0" y2="-2789.0"/> <atom id="TYR-atom12" elementType="C" x2="-17381.0" y2="5440.0"/> <atom id="TYR-atom13" elementType="O" x2="-24456.0" y2="9521.0"/> <bond id="TYR-bond1" atomRefs="TYR-atom11 TYR-atom12" order="2"/> <bond id="TYR-bond2" atomRefs="TYR-atom12 TYR-atom13" order="1"/> <bond id="TYR-bond3" atomRefs="TYR-atom12 TYR-atom10" order="1"/> <bond id="TYR-bond4" atomRefs="TYR-atom9 TYR-atom11" order="1"/> <bond id="TYR-bond5" atomRefs="TYR-atom10 TYR-atom8" order="2"/> <bond id="TYR-bond6" atomRefs="TYR-atom7 TYR-atom9" order="2"/> <bond id="TYR-bond7" atomRefs="TYR-atom8 TYR-atom7" order="1"/> <bond id="TYR-bond8" atomRefs="TYR-atom3 TYR-atom7" order="1"/> <bond id="TYR-bond9" atomRefs="TYR-atom2 TYR-atom6" order="2"/> <bond id="TYR-bond10" atomRefs="TYR-atom2 TYR-atom5" order="1"/> <bond id="TYR-bond11" atomRefs="TYR-atom1 TYR-atom4" order="1"/> <bond id="TYR-bond12" atomRefs="TYR-atom1 TYR-atom3" order="1"/> <bond id="TYR-bond13" atomRefs="TYR-atom1 TYR-atom2" order="1"/> <formula concise="H 11 O 3 N 1 C 9"/> 181.191 C(C(CC1(C=CC(O)=CC=1))[N+])([O-])=O
<cml> <molecule id="Orthophosphoric-Monoesters" title="a phosphate monoester" formalCharge="-2" dictRef="dictOrthophosphoric-Monoesters"> <atomArray> <atom id="Orthophosphoric-Monoesters-atom1" elementType="P" x2="-8250.0" y2="-1385.0"/> <atom id="Orthophosphoric-Monoesters-atom2" elementType="O" x2="-8250.0" y2="-560.0" formalCharge="-1"/> <atom id="Orthophosphoric-Monoesters-atom3" elementType="O" x2="-7425.0" y2="-1385.0"/> <atom id="Orthophosphoric-Monoesters-atom4" elementType="O" x2="-9075.0" y2="-1385.0" formalCharge="-1"/> <atom id="Orthophosphoric-Monoesters-atom5" elementType="R" x2="-6842.0" y2="-802.0"/> <atom id="Orthophosphoric-Monoesters-atom6" elementType="O" x2="-8250.0" y2="-2210.0"/> </atomArray> <bondArray> <bond id="Orthophosphoric-Monoesters-bond1" atomRefs="Orthophosphoric-Monoesters-atom1 Orthophosphoric-Monoesters-atom2" order="1"/> <bond id="Orthophosphoric-Monoesters-bond2" atomRefs="Orthophosphoric-Monoesters-atom1 Orthophosphoric-Monoesters-atom3" order="1"/> <bond id="Orthophosphoric-Monoesters-bond3" atomRefs="Orthophosphoric-Monoesters-atom1 Orthophosphoric-Monoesters-atom4" order="1"/> <bond id="Orthophosphoric-Monoesters-bond4" atomRefs="Orthophosphoric-Monoesters-atom3 Orthophosphoric-Monoesters-atom5" order="1"/> <bond id="Orthophosphoric-Monoesters-bond5" atomRefs="Orthophosphoric-Monoesters-atom1 Orthophosphoric-Monoesters-atom6" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">P(=O)([O-])(O[R])[O-]</string> </molecule> </cml>
<atom id="L-CITRULLINE-atom1" elementType="O" x2="-292070.0" y2="-204350.0" formalCharge="-1"/> <atom id="L-CITRULLINE-atom2" elementType="N" x2="-144590.0" y2="-292070.0" formalCharge="1"/> <atom id="L-CITRULLINE-atom3" elementType="C" x2="216880.0" y2="-163870.0"/> <atom id="L-CITRULLINE-atom4" elementType="C" x2="-144590.0" y2="-205320.0"/> <atom id="L-CITRULLINE-atom5" elementType="O" x2="-215920.0" y2="-77120.0"/> <atom id="L-CITRULLINE-atom6" elementType="C" x2="-215920.0" y2="-163870.0"/> <atom id="L-CITRULLINE-atom7" elementType="C" x2="71330.0" y2="-163870.0"/> <atom id="L-CITRULLINE-atom8" elementType="N" x2="291110.0" y2="-207240.0"/> <atom id="L-CITRULLINE-atom9" elementType="O" x2="216880.0" y2="-77120.0"/> <atom id="L-CITRULLINE-atom10" elementType="C" x2="-1930.0" y2="-205320.0"/> <atom id="L-CITRULLINE-atom11" elementType="C" x2="-73260.0" y2="-163870.0"/> <atom id="L-CITRULLINE-atom12" elementType="N" x2="142660.0" y2="-205320.0"/> <bond id="L-CITRULLINE-bond1" atomRefs="L-CITRULLINE-atom12 L-CITRULLINE-atom3" order="1"/> <bond id="L-CITRULLINE-bond2" atomRefs="L-CITRULLINE-atom11 L-CITRULLINE-atom10" order="1"/> <bond id="L-CITRULLINE-bond3" atomRefs="L-CITRULLINE-atom10 L-CITRULLINE-atom7" order="1"/> <bond id="L-CITRULLINE-bond4" atomRefs="L-CITRULLINE-atom9 L-CITRULLINE-atom3" order="2"/> <bond id="L-CITRULLINE-bond5" atomRefs="L-CITRULLINE-atom8 L-CITRULLINE-atom3" order="1"/> <bond id="L-CITRULLINE-bond6" atomRefs="L-CITRULLINE-atom7 L-CITRULLINE-atom12" order="1"/> <bond id="L-CITRULLINE-bond7" atomRefs="L-CITRULLINE-atom6 L-CITRULLINE-atom4" order="1"/> <bond id="L-CITRULLINE-bond8" atomRefs="L-CITRULLINE-atom5 L-CITRULLINE-atom6" order="2"/> <bond id="L-CITRULLINE-bond9" atomRefs="L-CITRULLINE-atom4 L-CITRULLINE-atom11" order="1"/> <bond id="L-CITRULLINE-bond10" atomRefs="L-CITRULLINE-atom2 L-CITRULLINE-atom4" order="1"/> <bond id="L-CITRULLINE-bond11" atomRefs="L-CITRULLINE-atom1 L-CITRULLINE-atom6" order="1"/> <formula concise="H 13 C 6 N 3 O 3"/> 175.187 C(NC(N)=O)CCC([N+])C([O-])=O
<atom id="CHOLESTEROL-atom1" elementType="C" x2="7778.0" y2="-1815.0"/> <atom id="CHOLESTEROL-atom2" elementType="C" x2="8851.0" y2="-2759.0"/> <atom id="CHOLESTEROL-atom3" elementType="C" x2="4790.0" y2="-4131.0"/> <atom id="CHOLESTEROL-atom4" elementType="C" x2="2143.0" y2="-2062.0"/> <atom id="CHOLESTEROL-atom5" elementType="C" x2="4286.0" y2="-3300.0"/> <atom id="CHOLESTEROL-atom6" elementType="O" x2="0.0" y2="0.0"/> <atom id="CHOLESTEROL-atom7" elementType="C" x2="2858.0" y2="0.0"/> <atom id="CHOLESTEROL-atom8" elementType="C" x2="6688.0" y2="-3054.0"/> <atom id="CHOLESTEROL-atom9" elementType="C" x2="3572.0" y2="-412.0"/> <atom id="CHOLESTEROL-atom10" elementType="C" x2="7497.0" y2="-3216.0"/> <atom id="CHOLESTEROL-atom11" elementType="C" x2="6144.0" y2="-3674.0"/> <atom id="CHOLESTEROL-atom12" elementType="C" x2="714.0" y2="-1238.0"/> <atom id="CHOLESTEROL-atom13" elementType="C" x2="5556.0" y2="-2062.0"/> <atom id="CHOLESTEROL-atom14" elementType="C" x2="5071.0" y2="-1395.0"/> <atom id="CHOLESTEROL-atom15" elementType="C" x2="2858.0" y2="-2475.0"/> <atom id="CHOLESTEROL-atom16" elementType="C" x2="1429.0" y2="-1650.0"/> <atom id="CHOLESTEROL-atom17" elementType="C" x2="3572.0" y2="-2888.0"/> <atom id="CHOLESTEROL-atom18" elementType="C" x2="1429.0" y2="0.0"/> <atom id="CHOLESTEROL-atom19" elementType="C" x2="2143.0" y2="-412.0"/> <atom id="CHOLESTEROL-atom20" elementType="C" x2="8042.0" y2="-2597.0"/> <atom id="CHOLESTEROL-atom21" elementType="C" x2="714.0" y2="-412.0"/> <atom id="CHOLESTEROL-atom22" elementType="C" x2="5335.0" y2="-3512.0"/> <atom id="CHOLESTEROL-atom23" elementType="C" x2="3572.0" y2="-1238.0"/> <atom id="CHOLESTEROL-atom24" elementType="C" x2="2858.0" y2="-1650.0"/> <atom id="CHOLESTEROL-atom25" elementType="C" x2="5071.0" y2="-2730.0"/> <atom id="CHOLESTEROL-atom26" elementType="C" x2="4286.0" y2="-1650.0"/> <atom id="CHOLESTEROL-atom27" elementType="C" x2="2143.0" y2="-1238.0"/> <atom id="CHOLESTEROL-atom28" elementType="C" x2="4286.0" y2="-2475.0"/> <atom id="CHOLESTEROL-atom29" elementType="H" x2="2858.0" y2="-825.0"/> <atom id="CHOLESTEROL-atom30" elementType="H" x2="4372.0" y2="-829.0"/> <atom id="CHOLESTEROL-atom31" elementType="H" x2="3572.0" y2="-2063.0"/> <atom id="CHOLESTEROL-atom32" elementType="H" x2="5869.0" y2="-2939.0"/> <bond id="CHOLESTEROL-bond1" atomRefs="CHOLESTEROL-atom26 CHOLESTEROL-atom28" order="1"/> <bond id="CHOLESTEROL-bond2" atomRefs="CHOLESTEROL-atom25 CHOLESTEROL-atom28" order="1"/> <bond id="CHOLESTEROL-bond3" atomRefs="CHOLESTEROL-atom24 CHOLESTEROL-atom27" order="1"/> <bond id="CHOLESTEROL-bond4" atomRefs="CHOLESTEROL-atom23 CHOLESTEROL-atom26" order="1"/> <bond id="CHOLESTEROL-bond5" atomRefs="CHOLESTEROL-atom23 CHOLESTEROL-atom24" order="1"/> <bond id="CHOLESTEROL-bond6" atomRefs="CHOLESTEROL-atom22 CHOLESTEROL-atom25" order="1"/> <bond id="CHOLESTEROL-bond7" atomRefs="CHOLESTEROL-atom19 CHOLESTEROL-atom27" order="1"/> <bond id="CHOLESTEROL-bond8" atomRefs="CHOLESTEROL-atom18 CHOLESTEROL-atom21" order="1"/> <bond id="CHOLESTEROL-bond9" atomRefs="CHOLESTEROL-atom18 CHOLESTEROL-atom19" order="1"/> <bond id="CHOLESTEROL-bond10" atomRefs="CHOLESTEROL-atom17 CHOLESTEROL-atom28" order="1"/> <bond id="CHOLESTEROL-bond11" atomRefs="CHOLESTEROL-atom16 CHOLESTEROL-atom27" order="1"/> <bond id="CHOLESTEROL-bond12" atomRefs="CHOLESTEROL-atom15 CHOLESTEROL-atom24" order="1"/> <bond id="CHOLESTEROL-bond13" atomRefs="CHOLESTEROL-atom15 CHOLESTEROL-atom17" order="1"/> <bond id="CHOLESTEROL-bond14" atomRefs="CHOLESTEROL-atom14 CHOLESTEROL-atom26" order="1"/> <bond id="CHOLESTEROL-bond15" atomRefs="CHOLESTEROL-atom13 CHOLESTEROL-atom25" order="1"/> <bond id="CHOLESTEROL-bond16" atomRefs="CHOLESTEROL-atom13 CHOLESTEROL-atom14" order="1"/> <bond id="CHOLESTEROL-bond17" atomRefs="CHOLESTEROL-atom12 CHOLESTEROL-atom21" order="1"/> <bond id="CHOLESTEROL-bond18" atomRefs="CHOLESTEROL-atom12 CHOLESTEROL-atom16" order="1"/> <bond id="CHOLESTEROL-bond19" atomRefs="CHOLESTEROL-atom11 CHOLESTEROL-atom22" order="1"/> <bond id="CHOLESTEROL-bond20" atomRefs="CHOLESTEROL-atom10 CHOLESTEROL-atom20" order="1"/> <bond id="CHOLESTEROL-bond21" atomRefs="CHOLESTEROL-atom9 CHOLESTEROL-atom23" order="1"/> <bond id="CHOLESTEROL-bond22" atomRefs="CHOLESTEROL-atom8 CHOLESTEROL-atom11" order="1"/> <bond id="CHOLESTEROL-bond23" atomRefs="CHOLESTEROL-atom8 CHOLESTEROL-atom10" order="1"/> <bond id="CHOLESTEROL-bond24" atomRefs="CHOLESTEROL-atom7 CHOLESTEROL-atom19" order="2"/> <bond id="CHOLESTEROL-bond25" atomRefs="CHOLESTEROL-atom7 CHOLESTEROL-atom9" order="1"/> <bond id="CHOLESTEROL-bond26" atomRefs="CHOLESTEROL-atom21 CHOLESTEROL-atom6" order="1"/> <bond id="CHOLESTEROL-bond27" atomRefs="CHOLESTEROL-atom28 CHOLESTEROL-atom5" order="1"/> <bond id="CHOLESTEROL-bond28" atomRefs="CHOLESTEROL-atom27 CHOLESTEROL-atom4" order="1"/> <bond id="CHOLESTEROL-bond29" atomRefs="CHOLESTEROL-atom22 CHOLESTEROL-atom3" order="1"/> <bond id="CHOLESTEROL-bond30" atomRefs="CHOLESTEROL-atom2 CHOLESTEROL-atom20" order="1"/> <bond id="CHOLESTEROL-bond31" atomRefs="CHOLESTEROL-atom1 CHOLESTEROL-atom20" order="1"/> <bond id="CHOLESTEROL-bond32" atomRefs="CHOLESTEROL-atom24 CHOLESTEROL-atom29" order="1"/> <bond id="CHOLESTEROL-bond33" atomRefs="CHOLESTEROL-atom26 CHOLESTEROL-atom30" order="1"/> <bond id="CHOLESTEROL-bond34" atomRefs="CHOLESTEROL-atom23 CHOLESTEROL-atom31" order="1"/> <bond id="CHOLESTEROL-bond35" atomRefs="CHOLESTEROL-atom25 CHOLESTEROL-atom32" order="1"/> <formula concise="H 46 O 1 C 27"/> 386.66 CC(C)CCCC(C)[CH]2(CC[CH]3([CH]4(CC=C1(CC(O)CCC(C)1[CH](CCC(C)23)4))))
<cml> <molecule id="HEPARIN-GLUCOSAMINE-3-O-SULFATE" title="[heparan sulfate]-alpha-D-glucosamine 3-sulfate" formalCharge="-1" dictRef="dictHEPARIN-GLUCOSAMINE-3-O-SULFATE"> <atomArray> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom1" elementType="O" x2="-25929.0" y2="-10607.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom2" elementType="C" x2="-33073.0" y2="-6482.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom3" elementType="C" x2="-33073.0" y2="1768.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom4" elementType="C" x2="-25929.0" y2="5893.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom5" elementType="C" x2="-18784.0" y2="1768.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom6" elementType="C" x2="-18784.0" y2="-6482.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom7" elementType="O" x2="-11639.0" y2="-10607.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom8" elementType="N" x2="-12950.0" y2="7602.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom9" elementType="O" x2="-25929.0" y2="14143.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom10" elementType="O" x2="-40218.0" y2="5893.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom11" elementType="C" x2="-38907.0" y2="-12316.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom12" elementType="O" x2="-46052.0" y2="-8191.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom13" elementType="R1" x2="-11639.0" y2="-18857.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom14" elementType="R2" x2="-40218.0" y2="14143.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom15" elementType="S" x2="-25929.0" y2="22393.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom16" elementType="O" x2="-25929.0" y2="30643.0" formalCharge="-1"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom17" elementType="O" x2="-17679.0" y2="22393.0"/> <atom id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom18" elementType="O" x2="-34179.0" y2="22393.0"/> </atomArray> <bondArray> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond1" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom1 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom2" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond2" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom2 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom3" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond3" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom3 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom4" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond4" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom4 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom5" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond5" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom5 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom6" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond6" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom1 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom6" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond7" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom6 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom7" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond8" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom5 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom8" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond9" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom4 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom9" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond10" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom3 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom10" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond11" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom2 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom11" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond12" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom11 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom12" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond13" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom7 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom13" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond14" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom10 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom14" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond15" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom9 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom15" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond16" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom15 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom16" order="1"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond17" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom15 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom17" order="2"/> <bond id="HEPARIN-GLUCOSAMINE-3-O-SULFATE-bond18" atomRefs="HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom15 HEPARIN-GLUCOSAMINE-3-O-SULFATE-atom18" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O[R2])C(OS(=O)(=O)[O-])C(N)C(O[R1])O1)</string> </molecule> </cml>
<cml> <molecule id="GLYCANO-13-ETCETERA-GLYCOPROTEIN" title="glycano-1,3-(N-acetyl-alpha-D-galactosaminyl)-glycoprotein" formalCharge="0" dictRef="dictGLYCANO-13-ETCETERA-GLYCOPROTEIN"> <atomArray> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom1" elementType="O" x2="-11786.0" y2="-27402.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom2" elementType="C" x2="-18930.0" y2="-23277.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom3" elementType="C" x2="-18930.0" y2="-15027.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom4" elementType="C" x2="-11786.0" y2="-10902.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom5" elementType="C" x2="-4641.0" y2="-15027.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom6" elementType="C" x2="-4641.0" y2="-23277.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom7" elementType="O" x2="-25634.0" y2="-5893.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom8" elementType="C" x2="-32779.0" y2="-1768.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom9" elementType="C" x2="-32779.0" y2="6482.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom10" elementType="C" x2="-25634.0" y2="10607.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom11" elementType="C" x2="-18489.0" y2="6482.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom12" elementType="C" x2="-18489.0" y2="-1768.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom13" elementType="O" x2="-11345.0" y2="-4420.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom14" elementType="O" x2="2504.0" y2="-27402.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom15" elementType="O" x2="2504.0" y2="-10902.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom16" elementType="R" x2="10754.0" y2="-27402.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom17" elementType="C" x2="-26075.0" y2="-27402.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom18" elementType="O" x2="-33220.0" y2="-23277.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom19" elementType="O" x2="-26075.0" y2="-10902.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom20" elementType="O" x2="-25634.0" y2="18857.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom21" elementType="N" x2="-11345.0" y2="10607.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom22" elementType="C" x2="-39923.0" y2="-5893.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom23" elementType="O" x2="-47068.0" y2="-1768.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom24" elementType="O" x2="-39923.0" y2="10607.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom25" elementType="C" x2="-3095.0" y2="10607.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom26" elementType="O" x2="2739.0" y2="4774.0"/> <atom id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom27" elementType="O" x2="2739.0" y2="16441.0"/> </atomArray> <bondArray> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond1" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom1 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom2" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond2" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom2 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom3" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond3" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom3 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom4" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond4" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom4 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom5" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond5" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom5 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom6" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond6" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom1 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom6" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond7" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom7 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom8" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond8" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom8 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom9" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond9" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom9 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom10" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond10" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom10 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom11" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond11" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom11 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom12" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond12" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom7 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom12" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond13" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom12 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom13" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond14" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom4 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom13" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond15" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom6 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom14" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond16" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom5 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom15" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond17" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom14 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom16" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond18" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom2 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom17" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond19" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom17 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom18" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond20" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom3 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom19" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond21" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom10 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom20" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond22" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom11 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom21" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond23" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom8 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom22" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond24" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom22 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom23" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond25" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom9 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom24" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond26" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom21 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom25" order="1"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond27" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom25 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom26" order="2"/> <bond id="GLYCANO-13-ETCETERA-GLYCOPROTEIN-bond28" atomRefs="GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom25 GLYCANO-13-ETCETERA-GLYCOPROTEIN-atom27" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C2(C(O)C(OC1(OC(CO)C(O)C(O)C(NC(O)=O)1))C(O)C(O[R])O2)</string> </molecule> </cml>
<cml> <molecule id="Protein-N-acetyl-D-glucosamin-L-serine" title="[protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine" formalCharge="0"> <atomArray> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom1" elementType="C" x2="-9209.0" y2="-10215.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom2" elementType="C" x2="2061.0" y2="-15322.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom3" elementType="C" x2="9206.0" y2="-11197.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom4" elementType="N" x2="16350.0" y2="-15322.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom5" elementType="Protein" x2="23491.0" y2="-11197.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom6" elementType="N" x2="2061.0" y2="-23568.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom7" elementType="C" x2="9206.0" y2="-27693.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom8" elementType="O" x2="9206.0" y2="-35943.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom9" elementType="Protein" x2="16350.0" y2="-23568.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom10" elementType="O" x2="9206.0" y2="-2947.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom11" elementType="O" x2="-23032.0" y2="-39679.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom12" elementType="C" x2="-15887.0" y2="-35554.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom13" elementType="C" x2="-15887.0" y2="-27304.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom14" elementType="C" x2="-23032.0" y2="-23179.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom15" elementType="C" x2="-30177.0" y2="-27304.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom16" elementType="C" x2="-30177.0" y2="-35554.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom17" elementType="O" x2="-23032.0" y2="-14929.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom18" elementType="C" x2="-8743.0" y2="-39679.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom19" elementType="O" x2="-8743.0" y2="-23179.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom20" elementType="O" x2="-37321.0" y2="-39679.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom21" elementType="N" x2="-37321.0" y2="-23179.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom22" elementType="O" x2="-8743.0" y2="-47929.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom23" elementType="C" x2="-37321.0" y2="-14929.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom24" elementType="O" x2="-30177.0" y2="-10804.0"/> <atom id="Protein-N-acetyl-D-glucosamin-L-serine-atom25" elementType="C" x2="-44466.0" y2="-10804.0"/> </atomArray> <bondArray> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond1" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom17 Protein-N-acetyl-D-glucosamin-L-serine-atom1" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond2" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom1 Protein-N-acetyl-D-glucosamin-L-serine-atom2" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond3" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom2 Protein-N-acetyl-D-glucosamin-L-serine-atom3" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond4" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom3 Protein-N-acetyl-D-glucosamin-L-serine-atom4" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond5" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom4 Protein-N-acetyl-D-glucosamin-L-serine-atom5" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond6" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom2 Protein-N-acetyl-D-glucosamin-L-serine-atom6" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond7" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom6 Protein-N-acetyl-D-glucosamin-L-serine-atom7" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond8" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom7 Protein-N-acetyl-D-glucosamin-L-serine-atom8" order="2"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond9" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom7 Protein-N-acetyl-D-glucosamin-L-serine-atom9" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond10" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom3 Protein-N-acetyl-D-glucosamin-L-serine-atom10" order="2"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond11" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom11 Protein-N-acetyl-D-glucosamin-L-serine-atom12" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond12" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom12 Protein-N-acetyl-D-glucosamin-L-serine-atom13" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond13" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom13 Protein-N-acetyl-D-glucosamin-L-serine-atom14" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond14" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom14 Protein-N-acetyl-D-glucosamin-L-serine-atom15" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond15" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom15 Protein-N-acetyl-D-glucosamin-L-serine-atom16" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond16" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom11 Protein-N-acetyl-D-glucosamin-L-serine-atom16" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond17" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom14 Protein-N-acetyl-D-glucosamin-L-serine-atom17" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond18" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom12 Protein-N-acetyl-D-glucosamin-L-serine-atom18" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond19" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom13 Protein-N-acetyl-D-glucosamin-L-serine-atom19" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond20" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom16 Protein-N-acetyl-D-glucosamin-L-serine-atom20" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond21" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom15 Protein-N-acetyl-D-glucosamin-L-serine-atom21" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond22" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom18 Protein-N-acetyl-D-glucosamin-L-serine-atom22" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond23" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom21 Protein-N-acetyl-D-glucosamin-L-serine-atom23" order="1"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond24" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom23 Protein-N-acetyl-D-glucosamin-L-serine-atom24" order="2"/> <bond id="Protein-N-acetyl-D-glucosamin-L-serine-bond25" atomRefs="Protein-N-acetyl-D-glucosamin-L-serine-atom23 Protein-N-acetyl-D-glucosamin-L-serine-atom25" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(N[Protein])C(NC([Protein])=O)COC1(C(NC(C)=O)C(O)OC(CO)C(O)1)</string> </molecule> </cml>
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<atom id="INOSINE-atom1" elementType="O" x2="347680.0" y2="-495190.0"/> <atom id="INOSINE-atom2" elementType="O" x2="281570.0" y2="0.0"/> <atom id="INOSINE-atom3" elementType="O" x2="460410.0" y2="-770.0"/> <atom id="INOSINE-atom4" elementType="C" x2="276910.0" y2="-289330.0"/> <atom id="INOSINE-atom5" elementType="C" x2="546760.0" y2="-330340.0"/> <atom id="INOSINE-atom6" elementType="C" x2="225380.0" y2="-169510.0"/> <atom id="INOSINE-atom7" elementType="N" x2="498710.0" y2="-397710.0"/> <atom id="INOSINE-atom8" elementType="N" x2="347910.0" y2="-247420.0"/> <atom id="INOSINE-atom9" elementType="O" x2="164290.0" y2="-133360.0"/> <atom id="INOSINE-atom10" elementType="O" x2="369330.0" y2="-193200.0"/> <atom id="INOSINE-atom11" elementType="C" x2="347910.0" y2="-413210.0"/> <atom id="INOSINE-atom12" elementType="C" x2="419820.0" y2="-372220.0"/> <atom id="INOSINE-atom13" elementType="C" x2="419820.0" y2="-289330.0"/> <atom id="INOSINE-atom14" elementType="C" x2="328620.0" y2="-67150.0"/> <atom id="INOSINE-atom15" elementType="C" x2="411840.0" y2="-67150.0"/> <atom id="INOSINE-atom16" elementType="C" x2="302600.0" y2="-145380.0"/> <atom id="INOSINE-atom17" elementType="C" x2="436670.0" y2="-143720.0"/> <atom id="INOSINE-atom18" elementType="N" x2="276910.0" y2="-372220.0"/> <atom id="INOSINE-atom19" elementType="N" x2="498480.0" y2="-264300.0"/> <bond id="INOSINE-bond1" atomRefs="INOSINE-atom17 INOSINE-atom19" order="1"/> <bond id="INOSINE-bond2" atomRefs="INOSINE-atom15 INOSINE-atom17" order="1"/> <bond id="INOSINE-bond3" atomRefs="INOSINE-atom14 INOSINE-atom16" order="1"/> <bond id="INOSINE-bond4" atomRefs="INOSINE-atom14 INOSINE-atom15" order="1"/> <bond id="INOSINE-bond5" atomRefs="INOSINE-atom13 INOSINE-atom19" order="1"/> <bond id="INOSINE-bond6" atomRefs="INOSINE-atom12 INOSINE-atom13" order="2"/> <bond id="INOSINE-bond7" atomRefs="INOSINE-atom18 INOSINE-atom11" order="1"/> <bond id="INOSINE-bond8" atomRefs="INOSINE-atom11 INOSINE-atom12" order="1"/> <bond id="INOSINE-bond9" atomRefs="INOSINE-atom10 INOSINE-atom17" order="1"/> <bond id="INOSINE-bond10" atomRefs="INOSINE-atom10 INOSINE-atom16" order="1"/> <bond id="INOSINE-bond11" atomRefs="INOSINE-atom13 INOSINE-atom8" order="1"/> <bond id="INOSINE-bond12" atomRefs="INOSINE-atom7 INOSINE-atom12" order="1"/> <bond id="INOSINE-bond13" atomRefs="INOSINE-atom16 INOSINE-atom6" order="1"/> <bond id="INOSINE-bond14" atomRefs="INOSINE-atom6 INOSINE-atom9" order="1"/> <bond id="INOSINE-bond15" atomRefs="INOSINE-atom19 INOSINE-atom5" order="1"/> <bond id="INOSINE-bond16" atomRefs="INOSINE-atom5 INOSINE-atom7" order="2"/> <bond id="INOSINE-bond17" atomRefs="INOSINE-atom4 INOSINE-atom18" order="1"/> <bond id="INOSINE-bond18" atomRefs="INOSINE-atom8 INOSINE-atom4" order="2"/> <bond id="INOSINE-bond19" atomRefs="INOSINE-atom15 INOSINE-atom3" order="1"/> <bond id="INOSINE-bond20" atomRefs="INOSINE-atom14 INOSINE-atom2" order="1"/> <bond id="INOSINE-bond21" atomRefs="INOSINE-atom1 INOSINE-atom11" order="2"/> <formula concise="H 12 N 4 C 10 O 5"/> 268.229 C3(=NC1(=C(N=CN1C2(OC(CO)C(O)C(O)2))C(=O)N3))
<atom id="Phosphatase-2A-leucine-methyl-ester-atom1" elementType="O" x2="4175.0" y2="0.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom2" elementType="Phosphatase-2A" x2="5204.0" y2="-1286.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom3" elementType="C" x2="2162.0" y2="-1408.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom4" elementType="C" x2="2877.0" y2="-996.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom5" elementType="C" x2="4175.0" y2="-825.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom6" elementType="C" x2="3591.0" y2="-1408.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom7" elementType="N" x2="3591.0" y2="-2233.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom8" elementType="Phosphatase-2A" x2="4655.0" y2="-2835.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom9" elementType="C" x2="2162.0" y2="-2233.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom10" elementType="C" x2="1448.0" y2="-996.0"/> <atom id="Phosphatase-2A-leucine-methyl-ester-atom11" elementType="C" x2="4175.0" y2="825.0"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond1" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom7 Phosphatase-2A-leucine-methyl-ester-atom8" order="1"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond2" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom6 Phosphatase-2A-leucine-methyl-ester-atom7" order="1"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond3" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom1 Phosphatase-2A-leucine-methyl-ester-atom5" order="1"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond4" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom2 Phosphatase-2A-leucine-methyl-ester-atom5" order="1"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond5" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom3 Phosphatase-2A-leucine-methyl-ester-atom4" order="1"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond6" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom4 Phosphatase-2A-leucine-methyl-ester-atom6" order="1"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond7" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom5 Phosphatase-2A-leucine-methyl-ester-atom6" order="1"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond8" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom3 Phosphatase-2A-leucine-methyl-ester-atom9" order="1"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond9" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom3 Phosphatase-2A-leucine-methyl-ester-atom10" order="1"/> <bond id="Phosphatase-2A-leucine-methyl-ester-bond10" atomRefs="Phosphatase-2A-leucine-methyl-ester-atom1 Phosphatase-2A-leucine-methyl-ester-atom11" order="1"/> <formula concise=""/> CC(C)CC(C([a phosphatase-2A])OC)N[a phosphatase-2A]
<cml> <molecule id="CHONDROITIN-4-SULFATE" title="[chondroitin]-4-O-sulfo-N-acetylgalactosamine" formalCharge="-1" dictRef="dictCHONDROITIN-4-SULFATE"> <atomArray> <atom id="CHONDROITIN-4-SULFATE-atom1" elementType="S" x2="1457.0" y2="1208.0"/> <atom id="CHONDROITIN-4-SULFATE-atom2" elementType="O" x2="1684.0" y2="1315.0"/> <atom id="CHONDROITIN-4-SULFATE-atom3" elementType="O" x2="1683.0" y2="1044.0"/> <atom id="CHONDROITIN-4-SULFATE-atom4" elementType="O" x2="1825.0" y2="1045.0"/> <atom id="CHONDROITIN-4-SULFATE-atom5" elementType="O" x2="1541.0" y2="1208.0"/> <atom id="CHONDROITIN-4-SULFATE-atom6" elementType="O" x2="1752.0" y2="1333.0"/> <atom id="CHONDROITIN-4-SULFATE-atom7" elementType="O" x2="1457.0" y2="1290.0"/> <atom id="CHONDROITIN-4-SULFATE-atom8" elementType="O" x2="1457.0" y2="1125.0"/> <atom id="CHONDROITIN-4-SULFATE-atom9" elementType="O" x2="1376.0" y2="1208.0" formalCharge="-1"/> <atom id="CHONDROITIN-4-SULFATE-atom10" elementType="N" x2="1825.0" y2="1208.0"/> <atom id="CHONDROITIN-4-SULFATE-atom11" elementType="C" x2="1684.0" y2="1209.0"/> <atom id="CHONDROITIN-4-SULFATE-atom12" elementType="C" x2="1755.0" y2="1168.0"/> <atom id="CHONDROITIN-4-SULFATE-atom13" elementType="C" x2="1612.0" y2="1167.0"/> <atom id="CHONDROITIN-4-SULFATE-atom14" elementType="C" x2="1755.0" y2="1085.0"/> <atom id="CHONDROITIN-4-SULFATE-atom15" elementType="C" x2="1612.0" y2="1085.0"/> <atom id="CHONDROITIN-4-SULFATE-atom16" elementType="C" x2="1541.0" y2="1044.0"/> <atom id="CHONDROITIN-4-SULFATE-atom17" elementType="C" x2="1825.0" y2="1291.0"/> <atom id="CHONDROITIN-4-SULFATE-atom18" elementType="C" x2="1896.0" y2="1332.0"/> <atom id="CHONDROITIN-4-SULFATE-atom19" elementType="R2" x2="1613.0" y2="1356.0"/> <atom id="CHONDROITIN-4-SULFATE-atom20" elementType="R1" x2="1825.0" y2="963.0"/> <atom id="CHONDROITIN-4-SULFATE-atom21" elementType="O" x2="1458.0" y2="1044.0"/> </atomArray> <bondArray> <bond id="CHONDROITIN-4-SULFATE-bond1" atomRefs="CHONDROITIN-4-SULFATE-atom1 CHONDROITIN-4-SULFATE-atom5" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond2" atomRefs="CHONDROITIN-4-SULFATE-atom1 CHONDROITIN-4-SULFATE-atom7" order="2"/> <bond id="CHONDROITIN-4-SULFATE-bond3" atomRefs="CHONDROITIN-4-SULFATE-atom1 CHONDROITIN-4-SULFATE-atom8" order="2"/> <bond id="CHONDROITIN-4-SULFATE-bond4" atomRefs="CHONDROITIN-4-SULFATE-atom1 CHONDROITIN-4-SULFATE-atom9" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond5" atomRefs="CHONDROITIN-4-SULFATE-atom11 CHONDROITIN-4-SULFATE-atom2" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond6" atomRefs="CHONDROITIN-4-SULFATE-atom3 CHONDROITIN-4-SULFATE-atom14" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond7" atomRefs="CHONDROITIN-4-SULFATE-atom3 CHONDROITIN-4-SULFATE-atom15" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond8" atomRefs="CHONDROITIN-4-SULFATE-atom14 CHONDROITIN-4-SULFATE-atom4" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond9" atomRefs="CHONDROITIN-4-SULFATE-atom13 CHONDROITIN-4-SULFATE-atom5" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond10" atomRefs="CHONDROITIN-4-SULFATE-atom6 CHONDROITIN-4-SULFATE-atom17" order="2"/> <bond id="CHONDROITIN-4-SULFATE-bond11" atomRefs="CHONDROITIN-4-SULFATE-atom12 CHONDROITIN-4-SULFATE-atom10" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond12" atomRefs="CHONDROITIN-4-SULFATE-atom10 CHONDROITIN-4-SULFATE-atom17" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond13" atomRefs="CHONDROITIN-4-SULFATE-atom11 CHONDROITIN-4-SULFATE-atom12" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond14" atomRefs="CHONDROITIN-4-SULFATE-atom11 CHONDROITIN-4-SULFATE-atom13" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond15" atomRefs="CHONDROITIN-4-SULFATE-atom12 CHONDROITIN-4-SULFATE-atom14" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond16" atomRefs="CHONDROITIN-4-SULFATE-atom13 CHONDROITIN-4-SULFATE-atom15" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond17" atomRefs="CHONDROITIN-4-SULFATE-atom15 CHONDROITIN-4-SULFATE-atom16" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond18" atomRefs="CHONDROITIN-4-SULFATE-atom17 CHONDROITIN-4-SULFATE-atom18" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond19" atomRefs="CHONDROITIN-4-SULFATE-atom2 CHONDROITIN-4-SULFATE-atom19" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond20" atomRefs="CHONDROITIN-4-SULFATE-atom4 CHONDROITIN-4-SULFATE-atom20" order="1"/> <bond id="CHONDROITIN-4-SULFATE-bond21" atomRefs="CHONDROITIN-4-SULFATE-atom16 CHONDROITIN-4-SULFATE-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(C(C(C(O[R1])O1)NC(C)=O)O[R2])OS([O-])(=O)=O)</string> </molecule> </cml>
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<bond id="HEME_O-bond38" atomRefs="HEME_O-atom26 HEME_O-atom20" order="2"/> <bond id="HEME_O-bond39" atomRefs="HEME_O-atom19 HEME_O-atom35" order="1"/> <bond id="HEME_O-bond40" atomRefs="HEME_O-atom34 HEME_O-atom18" order="1"/> <bond id="HEME_O-bond41" atomRefs="HEME_O-atom27 HEME_O-atom17" order="2"/> <bond id="HEME_O-bond42" atomRefs="HEME_O-atom17 HEME_O-atom19" order="1"/> <bond id="HEME_O-bond43" atomRefs="HEME_O-atom16 HEME_O-atom26" order="1"/> <bond id="HEME_O-bond44" atomRefs="HEME_O-atom18 HEME_O-atom16" order="2"/> <bond id="HEME_O-bond45" atomRefs="HEME_O-atom15 HEME_O-atom31" order="1"/> <bond id="HEME_O-bond46" atomRefs="HEME_O-atom14 HEME_O-atom27" order="1"/> <bond id="HEME_O-bond47" atomRefs="HEME_O-atom13 HEME_O-atom33" order="1"/> <bond id="HEME_O-bond48" atomRefs="HEME_O-atom12 HEME_O-atom32" order="1"/> <bond id="HEME_O-bond49" atomRefs="HEME_O-atom11 HEME_O-atom30" order="1"/> <bond id="HEME_O-bond50" atomRefs="HEME_O-atom11 HEME_O-atom13" order="1"/> <bond id="HEME_O-bond51" atomRefs="HEME_O-atom10 HEME_O-atom26" order="1"/> <bond id="HEME_O-bond52" atomRefs="HEME_O-atom10 HEME_O-atom12" order="1"/> <bond id="HEME_O-bond53" atomRefs="HEME_O-atom9 HEME_O-atom23" order="1"/> <bond id="HEME_O-bond54" atomRefs="HEME_O-atom9 HEME_O-atom21" order="2"/> <bond id="HEME_O-bond55" atomRefs="HEME_O-atom8 HEME_O-atom24" order="2"/> <bond id="HEME_O-bond56" atomRefs="HEME_O-atom8 HEME_O-atom20" order="1"/> <bond id="HEME_O-bond57" atomRefs="HEME_O-atom7 HEME_O-atom22" order="1"/> <bond id="HEME_O-bond58" atomRefs="HEME_O-atom7 HEME_O-atom19" order="2"/> <bond id="HEME_O-bond59" atomRefs="HEME_O-atom6 HEME_O-atom25" order="2"/> <bond id="HEME_O-bond60" atomRefs="HEME_O-atom6 HEME_O-atom18" order="1"/> <bond id="HEME_O-bond61" atomRefs="HEME_O-atom5 HEME_O-atom15" order="2"/> <bond id="HEME_O-bond62" atomRefs="HEME_O-atom43 HEME_O-atom14" order="1"/> <bond id="HEME_O-bond63" atomRefs="HEME_O-atom4 HEME_O-atom29" order="1"/> <bond id="HEME_O-bond64" atomRefs="HEME_O-atom3 HEME_O-atom28" order="1"/> <bond id="HEME_O-bond65" atomRefs="HEME_O-atom2 HEME_O-atom17" order="1"/> <bond id="HEME_O-bond66" atomRefs="HEME_O-atom1 HEME_O-atom16" order="1"/> <formula concise="H 56 FE 1 O 5 N 4 C 49"/> 836.852 CC1(=C2(C=C6(C(C=C)=C(C)C5(C=C4(C(C(CCC=C(CCC=C(CCC=C(C)C)C)C)O)=C(C)C3(=CC7(C(C)=C(CCC([O-])=O)C8(=CC(=C(CCC([O-])=O)1)N2[Fe](N34)(N=56)N=78))))))))
<cml> <molecule id="epoxides" title="an epoxide" formalCharge="0" dictRef="dictepoxides"> <atomArray> <atom id="epoxides-atom1" elementType="O" x2="-59380.0" y2="-98300.0"/> <atom id="epoxides-atom2" elementType="R1" x2="-129240.0" y2="-12310.0"/> <atom id="epoxides-atom3" elementType="R2" x2="-2010.0" y2="-12310.0"/> </atomArray> <bondArray> <bond id="epoxides-bond1" atomRefs="epoxides-atom2 epoxides-atom3" order="1"/> <bond id="epoxides-bond2" atomRefs="epoxides-atom1 epoxides-atom3" order="1"/> <bond id="epoxides-bond3" atomRefs="epoxides-atom1 epoxides-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">O1([R1][R2]1)</string> </molecule> </cml>
<atom id="ILE-atom1" elementType="C" x2="1404.0" y2="939.0"/> <atom id="ILE-atom2" elementType="C" x2="1331.0" y2="897.0"/> <atom id="ILE-atom3" elementType="C" x2="1475.0" y2="897.0"/> <atom id="ILE-atom4" elementType="C" x2="1260.0" y2="939.0"/> <atom id="ILE-atom5" elementType="C" x2="1331.0" y2="815.0"/> <atom id="ILE-atom6" elementType="O" x2="1547.0" y2="939.0" formalCharge="-1"/> <atom id="ILE-atom7" elementType="O" x2="1475.0" y2="815.0"/> <atom id="ILE-atom8" elementType="C" x2="1187.0" y2="897.0"/> <atom id="ILE-atom9" elementType="N" x2="1404.0" y2="1022.0" formalCharge="1"/> <bond id="ILE-bond1" atomRefs="ILE-atom1 ILE-atom2" order="1"/> <bond id="ILE-bond2" atomRefs="ILE-atom1 ILE-atom3" order="1"/> <bond id="ILE-bond3" atomRefs="ILE-atom2 ILE-atom4" order="1"/> <bond id="ILE-bond4" atomRefs="ILE-atom2 ILE-atom5" order="1"/> <bond id="ILE-bond5" atomRefs="ILE-atom3 ILE-atom6" order="1"/> <bond id="ILE-bond6" atomRefs="ILE-atom3 ILE-atom7" order="2"/> <bond id="ILE-bond7" atomRefs="ILE-atom4 ILE-atom8" order="1"/> <bond id="ILE-bond8" atomRefs="ILE-atom1 ILE-atom9" order="1"/> <formula concise="H 13 N 1 O 2 C 6"/> 131.174 C(=O)([O-])C([N+])C(C)CC
<cml> <molecule id="Protein-tyrosine-O-sulfates" title="a protein L-tyrosine-O-sulfate" formalCharge="0" dictRef="dictProtein-tyrosine-O-sulfates"> <atomArray> <atom id="Protein-tyrosine-O-sulfates-atom1" elementType="C" x2="-3047.0" y2="-20433.0"/> <atom id="Protein-tyrosine-O-sulfates-atom2" elementType="O" x2="19164.0" y2="-2538.0"/> <atom id="Protein-tyrosine-O-sulfates-atom3" elementType="C" x2="-17261.0" y2="-12311.0"/> <atom id="Protein-tyrosine-O-sulfates-atom4" elementType="C" x2="11169.0" y2="-12183.0"/> <atom id="Protein-tyrosine-O-sulfates-atom5" elementType="C" x2="4061.0" y2="-7995.0"/> <atom id="Protein-tyrosine-O-sulfates-atom6" elementType="C" x2="-3047.0" y2="-12183.0"/> <atom id="Protein-tyrosine-O-sulfates-atom7" elementType="C" x2="-17261.0" y2="-20306.0"/> <atom id="Protein-tyrosine-O-sulfates-atom8" elementType="C" x2="-10153.0" y2="-8122.0"/> <atom id="Protein-tyrosine-O-sulfates-atom9" elementType="C" x2="-10153.0" y2="-24494.0"/> <atom id="Protein-tyrosine-O-sulfates-atom10" elementType="C" x2="19164.0" y2="-7360.0"/> <atom id="Protein-tyrosine-O-sulfates-atom11" elementType="N" x2="11169.0" y2="-17641.0"/> <atom id="Protein-tyrosine-O-sulfates-atom12" elementType="Protein" x2="12878.0" y2="-30619.0"/> <atom id="Protein-tyrosine-O-sulfates-atom13" elementType="C" x2="17003.0" y2="-23475.0"/> <atom id="Protein-tyrosine-O-sulfates-atom14" elementType="O" x2="25253.0" y2="-23475.0"/> <atom id="Protein-tyrosine-O-sulfates-atom15" elementType="N" x2="25214.0" y2="-12969.0"/> <atom id="Protein-tyrosine-O-sulfates-atom16" elementType="Protein" x2="32359.0" y2="-8844.0"/> <atom id="Protein-tyrosine-O-sulfates-atom17" elementType="O" x2="-24561.0" y2="-24149.0"/> <atom id="Protein-tyrosine-O-sulfates-atom18" elementType="S" x2="-32530.0" y2="-26284.0"/> <atom id="Protein-tyrosine-O-sulfates-atom19" elementType="O" x2="-32530.0" y2="-34534.0"/> <atom id="Protein-tyrosine-O-sulfates-atom20" elementType="O" x2="-40780.0" y2="-26284.0"/> <atom id="Protein-tyrosine-O-sulfates-atom21" elementType="O" x2="-32530.0" y2="-18034.0"/> </atomArray> <bondArray> <bond id="Protein-tyrosine-O-sulfates-bond1" atomRefs="Protein-tyrosine-O-sulfates-atom15 Protein-tyrosine-O-sulfates-atom16" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond2" atomRefs="Protein-tyrosine-O-sulfates-atom13 Protein-tyrosine-O-sulfates-atom14" order="2"/> <bond id="Protein-tyrosine-O-sulfates-bond3" atomRefs="Protein-tyrosine-O-sulfates-atom13 Protein-tyrosine-O-sulfates-atom12" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond4" atomRefs="Protein-tyrosine-O-sulfates-atom11 Protein-tyrosine-O-sulfates-atom13" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond5" atomRefs="Protein-tyrosine-O-sulfates-atom1 Protein-tyrosine-O-sulfates-atom9" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond6" atomRefs="Protein-tyrosine-O-sulfates-atom3 Protein-tyrosine-O-sulfates-atom8" order="2"/> <bond id="Protein-tyrosine-O-sulfates-bond7" atomRefs="Protein-tyrosine-O-sulfates-atom4 Protein-tyrosine-O-sulfates-atom10" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond8" atomRefs="Protein-tyrosine-O-sulfates-atom4 Protein-tyrosine-O-sulfates-atom11" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond9" atomRefs="Protein-tyrosine-O-sulfates-atom5 Protein-tyrosine-O-sulfates-atom4" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond10" atomRefs="Protein-tyrosine-O-sulfates-atom6 Protein-tyrosine-O-sulfates-atom5" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond11" atomRefs="Protein-tyrosine-O-sulfates-atom6 Protein-tyrosine-O-sulfates-atom1" order="2"/> <bond id="Protein-tyrosine-O-sulfates-bond12" atomRefs="Protein-tyrosine-O-sulfates-atom7 Protein-tyrosine-O-sulfates-atom3" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond13" atomRefs="Protein-tyrosine-O-sulfates-atom8 Protein-tyrosine-O-sulfates-atom6" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond14" atomRefs="Protein-tyrosine-O-sulfates-atom9 Protein-tyrosine-O-sulfates-atom7" order="2"/> <bond id="Protein-tyrosine-O-sulfates-bond15" atomRefs="Protein-tyrosine-O-sulfates-atom17 Protein-tyrosine-O-sulfates-atom7" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond16" atomRefs="Protein-tyrosine-O-sulfates-atom10 Protein-tyrosine-O-sulfates-atom2" order="2"/> <bond id="Protein-tyrosine-O-sulfates-bond17" atomRefs="Protein-tyrosine-O-sulfates-atom10 Protein-tyrosine-O-sulfates-atom15" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond18" atomRefs="Protein-tyrosine-O-sulfates-atom17 Protein-tyrosine-O-sulfates-atom18" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond19" atomRefs="Protein-tyrosine-O-sulfates-atom18 Protein-tyrosine-O-sulfates-atom19" order="2"/> <bond id="Protein-tyrosine-O-sulfates-bond20" atomRefs="Protein-tyrosine-O-sulfates-atom18 Protein-tyrosine-O-sulfates-atom20" order="1"/> <bond id="Protein-tyrosine-O-sulfates-bond21" atomRefs="Protein-tyrosine-O-sulfates-atom18 Protein-tyrosine-O-sulfates-atom21" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(N[Protein])(=O)C(CC1(C=CC(OS(=O)(O)=O)=CC=1))NC([Protein])=O</string> </molecule> </cml>
<atom id="PROGESTERONE-atom1" elementType="C" x2="-13061.0" y2="-1637.0"/> <atom id="PROGESTERONE-atom2" elementType="C" x2="-20205.0" y2="-5762.0"/> <atom id="PROGESTERONE-atom3" elementType="C" x2="-27351.0" y2="-1637.0"/> <atom id="PROGESTERONE-atom4" elementType="C" x2="-27351.0" y2="6613.0"/> <atom id="PROGESTERONE-atom5" elementType="C" x2="-20205.0" y2="10738.0"/> <atom id="PROGESTERONE-atom6" elementType="C" x2="-13061.0" y2="6613.0"/> <atom id="PROGESTERONE-atom7" elementType="C" x2="-5916.0" y2="10738.0"/> <atom id="PROGESTERONE-atom8" elementType="C" x2="1229.0" y2="6613.0"/> <atom id="PROGESTERONE-atom9" elementType="C" x2="1229.0" y2="-1637.0"/> <atom id="PROGESTERONE-atom10" elementType="C" x2="-5916.0" y2="-5762.0"/> <atom id="PROGESTERONE-atom11" elementType="C" x2="1228.0" y2="-18138.0"/> <atom id="PROGESTERONE-atom12" elementType="C" x2="-5917.0" y2="-14012.0"/> <atom id="PROGESTERONE-atom13" elementType="C" x2="8373.0" y2="-5763.0"/> <atom id="PROGESTERONE-atom14" elementType="C" x2="8373.0" y2="-14013.0"/> <atom id="PROGESTERONE-atom15" elementType="C" x2="15517.0" y2="-18138.0"/> <atom id="PROGESTERONE-atom16" elementType="C" x2="22662.0" y2="-14014.0"/> <atom id="PROGESTERONE-atom17" elementType="C" x2="22662.0" y2="-5764.0"/> <atom id="PROGESTERONE-atom18" elementType="O" x2="-34496.0" y2="10738.0"/> <atom id="PROGESTERONE-atom19" elementType="C" x2="-13061.0" y2="-9887.0"/> <atom id="PROGESTERONE-atom20" elementType="C" x2="8373.0" y2="-22263.0"/> <atom id="PROGESTERONE-atom21" elementType="C" x2="15517.0" y2="-26388.0"/> <atom id="PROGESTERONE-atom22" elementType="C" x2="21350.0" y2="-32222.0"/> <atom id="PROGESTERONE-atom23" elementType="O" x2="9683.0" y2="-32222.0"/> <atom id="PROGESTERONE-atom24" elementType="H" x2="1229.0" y2="-9887.0"/> <atom id="PROGESTERONE-atom25" elementType="H" x2="8373.0" y2="2487.0"/> <atom id="PROGESTERONE-atom26" elementType="H" x2="-5916.0" y2="2488.0"/> <bond id="PROGESTERONE-bond1" atomRefs="PROGESTERONE-atom1 PROGESTERONE-atom2" order="1"/> <bond id="PROGESTERONE-bond2" atomRefs="PROGESTERONE-atom1 PROGESTERONE-atom6" order="1"/> <bond id="PROGESTERONE-bond3" atomRefs="PROGESTERONE-atom1 PROGESTERONE-atom10" order="1"/> <bond id="PROGESTERONE-bond4" atomRefs="PROGESTERONE-atom2 PROGESTERONE-atom3" order="1"/> <bond id="PROGESTERONE-bond5" atomRefs="PROGESTERONE-atom3 PROGESTERONE-atom4" order="1"/> <bond id="PROGESTERONE-bond6" atomRefs="PROGESTERONE-atom4 PROGESTERONE-atom5" order="1"/> <bond id="PROGESTERONE-bond7" atomRefs="PROGESTERONE-atom5 PROGESTERONE-atom6" order="2"/> <bond id="PROGESTERONE-bond8" atomRefs="PROGESTERONE-atom6 PROGESTERONE-atom7" order="1"/> <bond id="PROGESTERONE-bond9" atomRefs="PROGESTERONE-atom7 PROGESTERONE-atom8" order="1"/> <bond id="PROGESTERONE-bond10" atomRefs="PROGESTERONE-atom8 PROGESTERONE-atom9" order="1"/> <bond id="PROGESTERONE-bond11" atomRefs="PROGESTERONE-atom12 PROGESTERONE-atom10" order="1"/> <bond id="PROGESTERONE-bond12" atomRefs="PROGESTERONE-atom9 PROGESTERONE-atom10" order="1"/> <bond id="PROGESTERONE-bond13" atomRefs="PROGESTERONE-atom9 PROGESTERONE-atom13" order="1"/> <bond id="PROGESTERONE-bond14" atomRefs="PROGESTERONE-atom11 PROGESTERONE-atom12" order="1"/> <bond id="PROGESTERONE-bond15" atomRefs="PROGESTERONE-atom11 PROGESTERONE-atom14" order="1"/> <bond id="PROGESTERONE-bond16" atomRefs="PROGESTERONE-atom15 PROGESTERONE-atom14" order="1"/> <bond id="PROGESTERONE-bond17" atomRefs="PROGESTERONE-atom13 PROGESTERONE-atom14" order="1"/> <bond id="PROGESTERONE-bond18" atomRefs="PROGESTERONE-atom17 PROGESTERONE-atom13" order="1"/> <bond id="PROGESTERONE-bond19" atomRefs="PROGESTERONE-atom15 PROGESTERONE-atom16" order="1"/> <bond id="PROGESTERONE-bond20" atomRefs="PROGESTERONE-atom16 PROGESTERONE-atom17" order="1"/> <bond id="PROGESTERONE-bond21" atomRefs="PROGESTERONE-atom4 PROGESTERONE-atom18" order="2"/> <bond id="PROGESTERONE-bond22" atomRefs="PROGESTERONE-atom1 PROGESTERONE-atom19" order="1"/> <bond id="PROGESTERONE-bond23" atomRefs="PROGESTERONE-atom14 PROGESTERONE-atom20" order="1"/> <bond id="PROGESTERONE-bond24" atomRefs="PROGESTERONE-atom15 PROGESTERONE-atom21" order="1"/> <bond id="PROGESTERONE-bond25" atomRefs="PROGESTERONE-atom21 PROGESTERONE-atom22" order="1"/> <bond id="PROGESTERONE-bond26" atomRefs="PROGESTERONE-atom21 PROGESTERONE-atom23" order="2"/> <bond id="PROGESTERONE-bond27" atomRefs="PROGESTERONE-atom9 PROGESTERONE-atom24" order="1"/> <bond id="PROGESTERONE-bond28" atomRefs="PROGESTERONE-atom25 PROGESTERONE-atom13" order="1"/> <bond id="PROGESTERONE-bond29" atomRefs="PROGESTERONE-atom26 PROGESTERONE-atom10" order="1"/> <formula concise="H 30 O 2 C 21"/> 314.467 CC34([CH]2([CH]([CH]1(CCC(C(=O)C)C(C)1CC2))CCC(=CC(=O)CC3)4))
<atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom1" elementType="C" x2="0.0" y2="-1623.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom2" elementType="O" x2="7246.0" y2="-6887.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom3" elementType="O" x2="4919.0" y2="0.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom4" elementType="O" x2="8675.0" y2="-6887.0" formalCharge="-1"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom5" elementType="O" x2="3237.0" y2="-3576.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom6" elementType="O" x2="7269.0" y2="-1707.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom7" elementType="C" x2="6531.0" y2="-4000.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom8" elementType="C" x2="6531.0" y2="-3174.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom9" elementType="C" x2="4193.0" y2="-2514.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom10" elementType="C" x2="4365.0" y2="-1707.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom11" elementType="C" x2="613.0" y2="-2174.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom12" elementType="C" x2="7246.0" y2="-4412.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom13" elementType="C" x2="5817.0" y2="-2762.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom14" elementType="C" x2="1398.0" y2="-1920.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom15" elementType="C" x2="7246.0" y2="-5237.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom16" elementType="C" x2="2011.0" y2="-2472.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom17" elementType="C" x2="7960.0" y2="-5650.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom18" elementType="C" x2="2796.0" y2="-2217.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom19" elementType="C" x2="6229.0" y2="-668.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom20" elementType="C" x2="7960.0" y2="-6474.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom21" elementType="C" x2="5404.0" y2="-668.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom22" elementType="C" x2="3408.0" y2="-2769.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom23" elementType="C" x2="6484.0" y2="-1452.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom24" elementType="C" x2="5149.0" y2="-1452.0"/> <atom id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom25" elementType="C" x2="5817.0" y2="-1937.0"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond1" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom24 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom25" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond2" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom23 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom25" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond3" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom21 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom24" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond4" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom19 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom23" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond5" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom19 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom21" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond6" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom18 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom22" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond7" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom17 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom20" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond8" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom16 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom18" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond9" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom15 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom17" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond10" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom14 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom16" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond11" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom25 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom13" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond12" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom12 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom15" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond13" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom11 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom14" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond14" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom24 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom10" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond15" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom9 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom22" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond16" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom9 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom10" order="2"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond17" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom8 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom13" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond18" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom7 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom12" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond19" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom7 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom8" order="2"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond20" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom23 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom6" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond21" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom22 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom5" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond22" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom4 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom20" order="1"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond23" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom3 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom21" order="2"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond24" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom2 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom20" order="2"/> <bond id="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-bond25" atomRefs="5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom1 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O-atom11" order="1"/> <formula concise="H 31 O 5 C 20"/> 351.462 CCCCCC(O)C=CC1(C(=O)CC(O)C(CC=CCCCC(=O)[O-])1)
<cml> <molecule id="5-L-GLUTAMYL-L-AMINO-ACID" title="a 5-L-glutamyl-L-amino acid" formalCharge="-1" dictRef="dict5-L-GLUTAMYL-L-AMINO-ACID"> <atomArray> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom1" elementType="N" x2="5.0013e+7" y2="0.0" formalCharge="1"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom2" elementType="O" x2="5.7158e+7" y2="-2.0625e+7"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom3" elementType="O" x2="7145000.0" y2="-1000.0"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom4" elementType="O" x2="2.8579e+7" y2="-2.0625998e+7"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom5" elementType="O" x2="6.4302e+7" y2="-8250000.0" formalCharge="-1"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom6" elementType="O" x2="0.0" y2="-1.2376e+7" formalCharge="-1"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom7" elementType="R" x2="1.429e+7" y2="-2.0625998e+7"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom8" elementType="C" x2="3.5724e+7" y2="-8251000.0"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom9" elementType="C" x2="4.2868e+7" y2="-1.2375e+7"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom10" elementType="N" x2="2.1434e+7" y2="-8251000.0"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom11" elementType="C" x2="5.7158e+7" y2="-1.2375e+7"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom12" elementType="C" x2="7145000.0" y2="-8251000.0"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom13" elementType="C" x2="2.8579e+7" y2="-1.2376e+7"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom14" elementType="C" x2="5.0013e+7" y2="-8250000.0"/> <atom id="5-L-GLUTAMYL-L-AMINO-ACID-atom15" elementType="C" x2="1.429e+7" y2="-1.2376e+7"/> </atomArray> <bondArray> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond1" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom12 5-L-GLUTAMYL-L-AMINO-ACID-atom15" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond2" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom11 5-L-GLUTAMYL-L-AMINO-ACID-atom14" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond3" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom15 5-L-GLUTAMYL-L-AMINO-ACID-atom10" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond4" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom10 5-L-GLUTAMYL-L-AMINO-ACID-atom13" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond5" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom9 5-L-GLUTAMYL-L-AMINO-ACID-atom14" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond6" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom8 5-L-GLUTAMYL-L-AMINO-ACID-atom13" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond7" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom8 5-L-GLUTAMYL-L-AMINO-ACID-atom9" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond8" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom7 5-L-GLUTAMYL-L-AMINO-ACID-atom15" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond9" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom6 5-L-GLUTAMYL-L-AMINO-ACID-atom12" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond10" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom5 5-L-GLUTAMYL-L-AMINO-ACID-atom11" order="1"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond11" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom4 5-L-GLUTAMYL-L-AMINO-ACID-atom13" order="2"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond12" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom3 5-L-GLUTAMYL-L-AMINO-ACID-atom12" order="2"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond13" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom2 5-L-GLUTAMYL-L-AMINO-ACID-atom11" order="2"/> <bond id="5-L-GLUTAMYL-L-AMINO-ACID-bond14" atomRefs="5-L-GLUTAMYL-L-AMINO-ACID-atom14 5-L-GLUTAMYL-L-AMINO-ACID-atom1" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(CC([N+])C(=O)[O-])C(=O)NC([R])C(=O)[O-]</string> </molecule> </cml>
<atom id="3-UREIDO-ISOBUTYRATE-atom1" elementType="C" x2="4711.0" y2="5983.0"/> <atom id="3-UREIDO-ISOBUTYRATE-atom2" elementType="C" x2="5422.0" y2="6384.0"/> <atom id="3-UREIDO-ISOBUTYRATE-atom3" elementType="C" x2="6144.0" y2="5983.0"/> <atom id="3-UREIDO-ISOBUTYRATE-atom4" elementType="O" x2="6855.0" y2="6384.0" formalCharge="-1"/> <atom id="3-UREIDO-ISOBUTYRATE-atom5" elementType="O" x2="6134.0" y2="5151.0"/> <atom id="3-UREIDO-ISOBUTYRATE-atom6" elementType="N" x2="3988.0" y2="6384.0"/> <atom id="3-UREIDO-ISOBUTYRATE-atom7" elementType="C" x2="5422.0" y2="7216.0"/> <atom id="3-UREIDO-ISOBUTYRATE-atom8" elementType="C" x2="3274.0" y2="5971.0"/> <atom id="3-UREIDO-ISOBUTYRATE-atom9" elementType="O" x2="3274.0" y2="5146.0"/> <atom id="3-UREIDO-ISOBUTYRATE-atom10" elementType="N" x2="2560.0" y2="6384.0"/> <bond id="3-UREIDO-ISOBUTYRATE-bond1" atomRefs="3-UREIDO-ISOBUTYRATE-atom2 3-UREIDO-ISOBUTYRATE-atom7" order="1"/> <bond id="3-UREIDO-ISOBUTYRATE-bond2" atomRefs="3-UREIDO-ISOBUTYRATE-atom1 3-UREIDO-ISOBUTYRATE-atom6" order="1"/> <bond id="3-UREIDO-ISOBUTYRATE-bond3" atomRefs="3-UREIDO-ISOBUTYRATE-atom2 3-UREIDO-ISOBUTYRATE-atom3" order="1"/> <bond id="3-UREIDO-ISOBUTYRATE-bond4" atomRefs="3-UREIDO-ISOBUTYRATE-atom3 3-UREIDO-ISOBUTYRATE-atom5" order="2"/> <bond id="3-UREIDO-ISOBUTYRATE-bond5" atomRefs="3-UREIDO-ISOBUTYRATE-atom3 3-UREIDO-ISOBUTYRATE-atom4" order="1"/> <bond id="3-UREIDO-ISOBUTYRATE-bond6" atomRefs="3-UREIDO-ISOBUTYRATE-atom1 3-UREIDO-ISOBUTYRATE-atom2" order="1"/> <bond id="3-UREIDO-ISOBUTYRATE-bond7" atomRefs="3-UREIDO-ISOBUTYRATE-atom6 3-UREIDO-ISOBUTYRATE-atom8" order="1"/> <bond id="3-UREIDO-ISOBUTYRATE-bond8" atomRefs="3-UREIDO-ISOBUTYRATE-atom8 3-UREIDO-ISOBUTYRATE-atom9" order="2"/> <bond id="3-UREIDO-ISOBUTYRATE-bond9" atomRefs="3-UREIDO-ISOBUTYRATE-atom8 3-UREIDO-ISOBUTYRATE-atom10" order="1"/> <formula concise="H 9 N 2 O 3 C 5"/> 145.138 C(C(C([O-])=O)C)NC(N)=O
<cml> <molecule id="Lactotetraosylceramides" title="lactotetraosylceramide" formalCharge="0" dictRef="dictLactotetraosylceramides"> <atomArray> <atom id="Lactotetraosylceramides-atom1" elementType="C" x2="373652.0" y2="-148283.0"/> <atom id="Lactotetraosylceramides-atom2" elementType="C" x2="110722.0" y2="-28026.0"/> <atom id="Lactotetraosylceramides-atom3" elementType="O" x2="86902.0" y2="-20735.0"/> <atom id="Lactotetraosylceramides-atom4" elementType="O" x2="203233.0" y2="-179955.0"/> <atom id="Lactotetraosylceramides-atom5" elementType="O" x2="841.0" y2="-56894.0"/> <atom id="Lactotetraosylceramides-atom6" elementType="O" x2="71758.0" y2="-128091.0"/> <atom id="Lactotetraosylceramides-atom7" elementType="O" x2="116891.0" y2="-155855.0"/> <atom id="Lactotetraosylceramides-atom8" elementType="O" x2="47658.0" y2="-83256.0"/> <atom id="Lactotetraosylceramides-atom9" elementType="O" x2="201830.0" y2="-123622.0"/> <atom id="Lactotetraosylceramides-atom10" elementType="O" x2="25222.0" y2="0.0"/> <atom id="Lactotetraosylceramides-atom11" elementType="O" x2="0.0" y2="-14845.0"/> <atom id="Lactotetraosylceramides-atom12" elementType="O" x2="48499.0" y2="-13162.0"/> <atom id="Lactotetraosylceramides-atom13" elementType="O" x2="168737.0" y2="-118013.0"/> <atom id="Lactotetraosylceramides-atom14" elementType="O" x2="144357.0" y2="-102308.0"/> <atom id="Lactotetraosylceramides-atom15" elementType="O" x2="71477.0" y2="-86341.0"/> <atom id="Lactotetraosylceramides-atom16" elementType="O" x2="120257.0" y2="-86341.0"/> <atom id="Lactotetraosylceramides-atom17" elementType="O" x2="73440.0" y2="-28868.0"/> <atom id="Lactotetraosylceramides-atom18" elementType="R" x2="216395.0" y2="-163409.0"/> <atom id="Lactotetraosylceramides-atom19" elementType="C" x2="227052.0" y2="-137626.0"/> <atom id="Lactotetraosylceramides-atom20" elementType="C" x2="214432.0" y2="-143796.0"/> <atom id="Lactotetraosylceramides-atom21" elementType="C" x2="362995.0" y2="-139028.0"/> <atom id="Lactotetraosylceramides-atom22" elementType="C" x2="238550.0" y2="-145479.0"/> <atom id="Lactotetraosylceramides-atom23" elementType="C" x2="841.0" y2="-42890.0"/> <atom id="Lactotetraosylceramides-atom24" elementType="C" x2="71758.0" y2="-114367.0"/> <atom id="Lactotetraosylceramides-atom25" elementType="C" x2="116891.0" y2="-142113.0"/> <atom id="Lactotetraosylceramides-atom26" elementType="C" x2="47658.0" y2="-69234.0"/> <atom id="Lactotetraosylceramides-atom27" elementType="C" x2="352637.0" y2="-148283.0"/> <atom id="Lactotetraosylceramides-atom28" elementType="C" x2="250872.0" y2="-138187.0"/> <atom id="Lactotetraosylceramides-atom29" elementType="C" x2="341980.0" y2="-139028.0"/> <atom id="Lactotetraosylceramides-atom30" elementType="C" x2="262931.0" y2="-145479.0"/> <atom id="Lactotetraosylceramides-atom31" elementType="C" x2="330762.0" y2="-147722.0"/> <atom id="Lactotetraosylceramides-atom32" elementType="C" x2="274990.0" y2="-138467.0"/> <atom id="Lactotetraosylceramides-atom33" elementType="C" x2="320105.0" y2="-138187.0"/> <atom id="Lactotetraosylceramides-atom34" elementType="C" x2="286470.0" y2="-146600.0"/> <atom id="Lactotetraosylceramides-atom35" elementType="C" x2="309186.0" y2="-146600.0"/> <atom id="Lactotetraosylceramides-atom36" elementType="C" x2="297688.0" y2="-138467.0"/> <atom id="Lactotetraosylceramides-atom37" elementType="C" x2="178272.0" y2="-138187.0"/> <atom id="Lactotetraosylceramides-atom38" elementType="N" x2="190893.0" y2="-159501.0"/> <atom id="Lactotetraosylceramides-atom39" elementType="N" x2="97540.0" y2="-44292.0"/> <atom id="Lactotetraosylceramides-atom40" elementType="O" x2="166512.0" y2="-145759.0"/> <atom id="Lactotetraosylceramides-atom41" elementType="O" x2="25222.0" y2="-42049.0"/> <atom id="Lactotetraosylceramides-atom42" elementType="O" x2="95858.0" y2="-114367.0"/> <atom id="Lactotetraosylceramides-atom43" elementType="O" x2="144357.0" y2="-143796.0"/> <atom id="Lactotetraosylceramides-atom44" elementType="O" x2="73440.0" y2="-70636.0"/> <atom id="Lactotetraosylceramides-atom45" elementType="O" x2="49621.0" y2="-41207.0"/> <atom id="Lactotetraosylceramides-atom46" elementType="O" x2="120257.0" y2="-114367.0"/> <atom id="Lactotetraosylceramides-atom47" elementType="O" x2="95858.0" y2="-72319.0"/> <atom id="Lactotetraosylceramides-atom48" elementType="C" x2="97540.0" y2="-30270.0"/> <atom id="Lactotetraosylceramides-atom49" elementType="C" x2="203233.0" y2="-166213.0"/> <atom id="Lactotetraosylceramides-atom50" elementType="C" x2="201830.0" y2="-137346.0"/> <atom id="Lactotetraosylceramides-atom51" elementType="C" x2="25222.0" y2="-14004.0"/> <atom id="Lactotetraosylceramides-atom52" elementType="C" x2="12901.0" y2="-21295.0"/> <atom id="Lactotetraosylceramides-atom53" elementType="C" x2="37001.0" y2="-20454.0"/> <atom id="Lactotetraosylceramides-atom54" elementType="C" x2="155014.0" y2="-124164.0"/> <atom id="Lactotetraosylceramides-atom55" elementType="C" x2="144357.0" y2="-116331.0"/> <atom id="Lactotetraosylceramides-atom56" elementType="C" x2="83817.0" y2="-93334.0"/> <atom id="Lactotetraosylceramides-atom57" elementType="C" x2="107917.0" y2="-93334.0"/> <atom id="Lactotetraosylceramides-atom58" elementType="C" x2="73440.0" y2="-42890.0"/> <atom id="Lactotetraosylceramides-atom59" elementType="C" x2="190893.0" y2="-145479.0"/> <atom id="Lactotetraosylceramides-atom60" elementType="C" x2="12901.0" y2="-35318.0"/> <atom id="Lactotetraosylceramides-atom61" elementType="C" x2="83817.0" y2="-107356.0"/> <atom id="Lactotetraosylceramides-atom62" elementType="C" x2="131737.0" y2="-135943.0"/> <atom id="Lactotetraosylceramides-atom63" elementType="C" x2="59979.0" y2="-63064.0"/> <atom id="Lactotetraosylceramides-atom64" elementType="C" x2="155014.0" y2="-137906.0"/> <atom id="Lactotetraosylceramides-atom65" elementType="C" x2="37001.0" y2="-34477.0"/> <atom id="Lactotetraosylceramides-atom66" elementType="C" x2="107917.0" y2="-107356.0"/> <atom id="Lactotetraosylceramides-atom67" elementType="C" x2="84097.0" y2="-64466.0"/> <atom id="Lactotetraosylceramides-atom68" elementType="C" x2="84097.0" y2="-50444.0"/> <atom id="Lactotetraosylceramides-atom69" elementType="C" x2="95858.0" y2="-86341.0"/> <atom id="Lactotetraosylceramides-atom70" elementType="C" x2="131737.0" y2="-122220.0"/> <atom id="Lactotetraosylceramides-atom71" elementType="C" x2="59979.0" y2="-49060.0"/> </atomArray> <bondArray> <bond id="Lactotetraosylceramides-bond1" atomRefs="Lactotetraosylceramides-atom67 Lactotetraosylceramides-atom68" order="1"/> <bond id="Lactotetraosylceramides-bond2" atomRefs="Lactotetraosylceramides-atom63 Lactotetraosylceramides-atom71" order="1"/> <bond id="Lactotetraosylceramides-bond3" atomRefs="Lactotetraosylceramides-atom62 Lactotetraosylceramides-atom70" order="1"/> <bond id="Lactotetraosylceramides-bond4" atomRefs="Lactotetraosylceramides-atom58 Lactotetraosylceramides-atom71" order="1"/> <bond id="Lactotetraosylceramides-bond5" atomRefs="Lactotetraosylceramides-atom58 Lactotetraosylceramides-atom68" order="1"/> <bond id="Lactotetraosylceramides-bond6" atomRefs="Lactotetraosylceramides-atom57 Lactotetraosylceramides-atom69" order="1"/> <bond id="Lactotetraosylceramides-bond7" atomRefs="Lactotetraosylceramides-atom57 Lactotetraosylceramides-atom66" order="1"/> <bond id="Lactotetraosylceramides-bond8" atomRefs="Lactotetraosylceramides-atom56 Lactotetraosylceramides-atom69" order="1"/> <bond id="Lactotetraosylceramides-bond9" atomRefs="Lactotetraosylceramides-atom56 Lactotetraosylceramides-atom61" order="1"/> <bond id="Lactotetraosylceramides-bond10" atomRefs="Lactotetraosylceramides-atom55 Lactotetraosylceramides-atom70" order="1"/> <bond id="Lactotetraosylceramides-bond11" atomRefs="Lactotetraosylceramides-atom54 Lactotetraosylceramides-atom64" order="1"/> <bond id="Lactotetraosylceramides-bond12" atomRefs="Lactotetraosylceramides-atom54 Lactotetraosylceramides-atom55" order="1"/> <bond id="Lactotetraosylceramides-bond13" atomRefs="Lactotetraosylceramides-atom53 Lactotetraosylceramides-atom65" order="1"/> <bond id="Lactotetraosylceramides-bond14" atomRefs="Lactotetraosylceramides-atom52 Lactotetraosylceramides-atom60" order="1"/> <bond id="Lactotetraosylceramides-bond15" atomRefs="Lactotetraosylceramides-atom51 Lactotetraosylceramides-atom53" order="1"/> <bond id="Lactotetraosylceramides-bond16" atomRefs="Lactotetraosylceramides-atom51 Lactotetraosylceramides-atom52" order="1"/> <bond id="Lactotetraosylceramides-bond17" atomRefs="Lactotetraosylceramides-atom50 Lactotetraosylceramides-atom59" order="1"/> <bond id="Lactotetraosylceramides-bond18" atomRefs="Lactotetraosylceramides-atom69 Lactotetraosylceramides-atom47" order="1"/> <bond id="Lactotetraosylceramides-bond19" atomRefs="Lactotetraosylceramides-atom67 Lactotetraosylceramides-atom47" order="1"/> <bond id="Lactotetraosylceramides-bond20" atomRefs="Lactotetraosylceramides-atom70 Lactotetraosylceramides-atom46" order="1"/> <bond id="Lactotetraosylceramides-bond21" atomRefs="Lactotetraosylceramides-atom66 Lactotetraosylceramides-atom46" order="1"/> <bond id="Lactotetraosylceramides-bond22" atomRefs="Lactotetraosylceramides-atom71 Lactotetraosylceramides-atom45" order="1"/> <bond id="Lactotetraosylceramides-bond23" atomRefs="Lactotetraosylceramides-atom65 Lactotetraosylceramides-atom45" order="1"/> <bond id="Lactotetraosylceramides-bond24" atomRefs="Lactotetraosylceramides-atom44 Lactotetraosylceramides-atom67" order="1"/> <bond id="Lactotetraosylceramides-bond25" atomRefs="Lactotetraosylceramides-atom44 Lactotetraosylceramides-atom63" order="1"/> <bond id="Lactotetraosylceramides-bond26" atomRefs="Lactotetraosylceramides-atom43 Lactotetraosylceramides-atom64" order="1"/> <bond id="Lactotetraosylceramides-bond27" atomRefs="Lactotetraosylceramides-atom43 Lactotetraosylceramides-atom62" order="1"/> <bond id="Lactotetraosylceramides-bond28" atomRefs="Lactotetraosylceramides-atom42 Lactotetraosylceramides-atom66" order="1"/> <bond id="Lactotetraosylceramides-bond29" atomRefs="Lactotetraosylceramides-atom42 Lactotetraosylceramides-atom61" order="1"/> <bond id="Lactotetraosylceramides-bond30" atomRefs="Lactotetraosylceramides-atom41 Lactotetraosylceramides-atom65" order="1"/> <bond id="Lactotetraosylceramides-bond31" atomRefs="Lactotetraosylceramides-atom41 Lactotetraosylceramides-atom60" order="1"/> <bond id="Lactotetraosylceramides-bond32" atomRefs="Lactotetraosylceramides-atom64 Lactotetraosylceramides-atom40" order="1"/> <bond id="Lactotetraosylceramides-bond33" atomRefs="Lactotetraosylceramides-atom68 Lactotetraosylceramides-atom39" order="1"/> <bond id="Lactotetraosylceramides-bond34" atomRefs="Lactotetraosylceramides-atom39 Lactotetraosylceramides-atom48" order="1"/> <bond id="Lactotetraosylceramides-bond35" atomRefs="Lactotetraosylceramides-atom59 Lactotetraosylceramides-atom38" order="1"/> <bond id="Lactotetraosylceramides-bond36" atomRefs="Lactotetraosylceramides-atom38 Lactotetraosylceramides-atom49" order="1"/> <bond id="Lactotetraosylceramides-bond37" atomRefs="Lactotetraosylceramides-atom37 Lactotetraosylceramides-atom59" order="1"/> <bond id="Lactotetraosylceramides-bond38" atomRefs="Lactotetraosylceramides-atom37 Lactotetraosylceramides-atom40" order="1"/> <bond id="Lactotetraosylceramides-bond39" atomRefs="Lactotetraosylceramides-atom35 Lactotetraosylceramides-atom36" order="1"/> <bond id="Lactotetraosylceramides-bond40" atomRefs="Lactotetraosylceramides-atom34 Lactotetraosylceramides-atom36" order="1"/> <bond id="Lactotetraosylceramides-bond41" atomRefs="Lactotetraosylceramides-atom33 Lactotetraosylceramides-atom35" order="1"/> <bond id="Lactotetraosylceramides-bond42" atomRefs="Lactotetraosylceramides-atom32 Lactotetraosylceramides-atom34" order="1"/> <bond id="Lactotetraosylceramides-bond43" atomRefs="Lactotetraosylceramides-atom31 Lactotetraosylceramides-atom33" order="1"/> <bond id="Lactotetraosylceramides-bond44" atomRefs="Lactotetraosylceramides-atom30 Lactotetraosylceramides-atom32" order="1"/> <bond id="Lactotetraosylceramides-bond45" atomRefs="Lactotetraosylceramides-atom29 Lactotetraosylceramides-atom31" order="1"/> <bond id="Lactotetraosylceramides-bond46" atomRefs="Lactotetraosylceramides-atom28 Lactotetraosylceramides-atom30" order="1"/> <bond id="Lactotetraosylceramides-bond47" atomRefs="Lactotetraosylceramides-atom27 Lactotetraosylceramides-atom29" order="1"/> <bond id="Lactotetraosylceramides-bond48" atomRefs="Lactotetraosylceramides-atom63 Lactotetraosylceramides-atom26" order="1"/> <bond id="Lactotetraosylceramides-bond49" atomRefs="Lactotetraosylceramides-atom62 Lactotetraosylceramides-atom25" order="1"/> <bond id="Lactotetraosylceramides-bond50" atomRefs="Lactotetraosylceramides-atom61 Lactotetraosylceramides-atom24" order="1"/> <bond id="Lactotetraosylceramides-bond51" atomRefs="Lactotetraosylceramides-atom60 Lactotetraosylceramides-atom23" order="1"/> <bond id="Lactotetraosylceramides-bond52" atomRefs="Lactotetraosylceramides-atom22 Lactotetraosylceramides-atom28" order="1"/> <bond id="Lactotetraosylceramides-bond53" atomRefs="Lactotetraosylceramides-atom21 Lactotetraosylceramides-atom27" order="1"/> <bond id="Lactotetraosylceramides-bond54" atomRefs="Lactotetraosylceramides-atom20 Lactotetraosylceramides-atom50" order="1"/> <bond id="Lactotetraosylceramides-bond55" atomRefs="Lactotetraosylceramides-atom19 Lactotetraosylceramides-atom22" order="1"/> <bond id="Lactotetraosylceramides-bond56" atomRefs="Lactotetraosylceramides-atom19 Lactotetraosylceramides-atom20" order="2"/> <bond id="Lactotetraosylceramides-bond57" atomRefs="Lactotetraosylceramides-atom18 Lactotetraosylceramides-atom49" order="1"/> <bond id="Lactotetraosylceramides-bond58" atomRefs="Lactotetraosylceramides-atom58 Lactotetraosylceramides-atom17" order="1"/> <bond id="Lactotetraosylceramides-bond59" atomRefs="Lactotetraosylceramides-atom57 Lactotetraosylceramides-atom16" order="1"/> <bond id="Lactotetraosylceramides-bond60" atomRefs="Lactotetraosylceramides-atom56 Lactotetraosylceramides-atom15" order="1"/> <bond id="Lactotetraosylceramides-bond61" atomRefs="Lactotetraosylceramides-atom55 Lactotetraosylceramides-atom14" order="1"/> <bond id="Lactotetraosylceramides-bond62" atomRefs="Lactotetraosylceramides-atom54 Lactotetraosylceramides-atom13" order="1"/> <bond id="Lactotetraosylceramides-bond63" atomRefs="Lactotetraosylceramides-atom53 Lactotetraosylceramides-atom12" order="1"/> <bond id="Lactotetraosylceramides-bond64" atomRefs="Lactotetraosylceramides-atom52 Lactotetraosylceramides-atom11" order="1"/> <bond id="Lactotetraosylceramides-bond65" atomRefs="Lactotetraosylceramides-atom51 Lactotetraosylceramides-atom10" order="1"/> <bond id="Lactotetraosylceramides-bond66" atomRefs="Lactotetraosylceramides-atom50 Lactotetraosylceramides-atom9" order="1"/> <bond id="Lactotetraosylceramides-bond67" atomRefs="Lactotetraosylceramides-atom8 Lactotetraosylceramides-atom26" order="1"/> <bond id="Lactotetraosylceramides-bond68" atomRefs="Lactotetraosylceramides-atom7 Lactotetraosylceramides-atom25" order="1"/> <bond id="Lactotetraosylceramides-bond69" atomRefs="Lactotetraosylceramides-atom6 Lactotetraosylceramides-atom24" order="1"/> <bond id="Lactotetraosylceramides-bond70" atomRefs="Lactotetraosylceramides-atom5 Lactotetraosylceramides-atom23" order="1"/> <bond id="Lactotetraosylceramides-bond71" atomRefs="Lactotetraosylceramides-atom4 Lactotetraosylceramides-atom49" order="2"/> <bond id="Lactotetraosylceramides-bond72" atomRefs="Lactotetraosylceramides-atom3 Lactotetraosylceramides-atom48" order="2"/> <bond id="Lactotetraosylceramides-bond73" atomRefs="Lactotetraosylceramides-atom2 Lactotetraosylceramides-atom48" order="1"/> <bond id="Lactotetraosylceramides-bond74" atomRefs="Lactotetraosylceramides-atom1 Lactotetraosylceramides-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC=CC(O)C(COC4(OC(CO)C(OC3(OC(CO)C(O)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(NC(C)=O)2))C(O)3))C(O)C(O)4))NC(=O)[R]</string> </molecule> </cml>
<cml> <molecule id="A-GALACTOSYLCERAMIDE" title="a cerebroside" formalCharge="0" dictRef="dictA-GALACTOSYLCERAMIDE"> <atomArray> <atom id="A-GALACTOSYLCERAMIDE-atom1" elementType="C" x2="27877.0" y2="-5926.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom2" elementType="O" x2="9709.0" y2="-7739.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom3" elementType="O" x2="0.0" y2="-3615.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom4" elementType="O" x2="9914.0" y2="-2394.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom5" elementType="O" x2="3697.0" y2="0.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom6" elementType="O" x2="1272.0" y2="-1400.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom7" elementType="O" x2="6122.0" y2="-1400.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom8" elementType="R" x2="11006.0" y2="-5798.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom9" elementType="C" x2="12220.0" y2="-3982.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom10" elementType="C" x2="10956.0" y2="-4584.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom11" elementType="C" x2="26724.0" y2="-5132.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom12" elementType="C" x2="13374.0" y2="-4775.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom13" elementType="C" x2="1272.0" y2="-4200.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom14" elementType="C" x2="25460.0" y2="-5734.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom15" elementType="C" x2="14638.0" y2="-4173.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom16" elementType="C" x2="24307.0" y2="-4940.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom17" elementType="C" x2="15791.0" y2="-4967.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom18" elementType="C" x2="23043.0" y2="-5542.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom19" elementType="C" x2="17055.0" y2="-4365.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom20" elementType="C" x2="21889.0" y2="-4749.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom21" elementType="C" x2="18208.0" y2="-5159.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom22" elementType="C" x2="20625.0" y2="-5351.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom23" elementType="C" x2="19472.0" y2="-4557.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom24" elementType="C" x2="7386.0" y2="-3598.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom25" elementType="N" x2="8428.0" y2="-5787.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom26" elementType="O" x2="6122.0" y2="-4200.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom27" elementType="O" x2="3697.0" y2="-4200.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom28" elementType="C" x2="9715.0" y2="-6339.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom29" elementType="C" x2="9803.0" y2="-3790.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom30" elementType="C" x2="3697.0" y2="-1400.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom31" elementType="C" x2="2484.0" y2="-2100.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom32" elementType="C" x2="4909.0" y2="-2100.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom33" elementType="C" x2="8539.0" y2="-4392.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom34" elementType="C" x2="2484.0" y2="-3500.0"/> <atom id="A-GALACTOSYLCERAMIDE-atom35" elementType="C" x2="4909.0" y2="-3500.0"/> </atomArray> <bondArray> <bond id="A-GALACTOSYLCERAMIDE-bond1" atomRefs="A-GALACTOSYLCERAMIDE-atom32 A-GALACTOSYLCERAMIDE-atom35" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond2" atomRefs="A-GALACTOSYLCERAMIDE-atom31 A-GALACTOSYLCERAMIDE-atom34" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond3" atomRefs="A-GALACTOSYLCERAMIDE-atom30 A-GALACTOSYLCERAMIDE-atom32" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond4" atomRefs="A-GALACTOSYLCERAMIDE-atom30 A-GALACTOSYLCERAMIDE-atom31" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond5" atomRefs="A-GALACTOSYLCERAMIDE-atom29 A-GALACTOSYLCERAMIDE-atom33" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond6" atomRefs="A-GALACTOSYLCERAMIDE-atom27 A-GALACTOSYLCERAMIDE-atom35" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond7" atomRefs="A-GALACTOSYLCERAMIDE-atom27 A-GALACTOSYLCERAMIDE-atom34" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond8" atomRefs="A-GALACTOSYLCERAMIDE-atom35 A-GALACTOSYLCERAMIDE-atom26" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond9" atomRefs="A-GALACTOSYLCERAMIDE-atom33 A-GALACTOSYLCERAMIDE-atom25" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond10" atomRefs="A-GALACTOSYLCERAMIDE-atom25 A-GALACTOSYLCERAMIDE-atom28" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond11" atomRefs="A-GALACTOSYLCERAMIDE-atom24 A-GALACTOSYLCERAMIDE-atom33" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond12" atomRefs="A-GALACTOSYLCERAMIDE-atom24 A-GALACTOSYLCERAMIDE-atom26" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond13" atomRefs="A-GALACTOSYLCERAMIDE-atom22 A-GALACTOSYLCERAMIDE-atom23" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond14" atomRefs="A-GALACTOSYLCERAMIDE-atom21 A-GALACTOSYLCERAMIDE-atom23" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond15" atomRefs="A-GALACTOSYLCERAMIDE-atom20 A-GALACTOSYLCERAMIDE-atom22" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond16" atomRefs="A-GALACTOSYLCERAMIDE-atom19 A-GALACTOSYLCERAMIDE-atom21" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond17" atomRefs="A-GALACTOSYLCERAMIDE-atom18 A-GALACTOSYLCERAMIDE-atom20" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond18" atomRefs="A-GALACTOSYLCERAMIDE-atom17 A-GALACTOSYLCERAMIDE-atom19" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond19" atomRefs="A-GALACTOSYLCERAMIDE-atom16 A-GALACTOSYLCERAMIDE-atom18" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond20" atomRefs="A-GALACTOSYLCERAMIDE-atom15 A-GALACTOSYLCERAMIDE-atom17" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond21" atomRefs="A-GALACTOSYLCERAMIDE-atom14 A-GALACTOSYLCERAMIDE-atom16" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond22" atomRefs="A-GALACTOSYLCERAMIDE-atom34 A-GALACTOSYLCERAMIDE-atom13" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond23" atomRefs="A-GALACTOSYLCERAMIDE-atom12 A-GALACTOSYLCERAMIDE-atom15" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond24" atomRefs="A-GALACTOSYLCERAMIDE-atom11 A-GALACTOSYLCERAMIDE-atom14" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond25" atomRefs="A-GALACTOSYLCERAMIDE-atom10 A-GALACTOSYLCERAMIDE-atom29" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond26" atomRefs="A-GALACTOSYLCERAMIDE-atom9 A-GALACTOSYLCERAMIDE-atom12" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond27" atomRefs="A-GALACTOSYLCERAMIDE-atom9 A-GALACTOSYLCERAMIDE-atom10" order="2"/> <bond id="A-GALACTOSYLCERAMIDE-bond28" atomRefs="A-GALACTOSYLCERAMIDE-atom8 A-GALACTOSYLCERAMIDE-atom28" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond29" atomRefs="A-GALACTOSYLCERAMIDE-atom32 A-GALACTOSYLCERAMIDE-atom7" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond30" atomRefs="A-GALACTOSYLCERAMIDE-atom31 A-GALACTOSYLCERAMIDE-atom6" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond31" atomRefs="A-GALACTOSYLCERAMIDE-atom30 A-GALACTOSYLCERAMIDE-atom5" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond32" atomRefs="A-GALACTOSYLCERAMIDE-atom29 A-GALACTOSYLCERAMIDE-atom4" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond33" atomRefs="A-GALACTOSYLCERAMIDE-atom3 A-GALACTOSYLCERAMIDE-atom13" order="1"/> <bond id="A-GALACTOSYLCERAMIDE-bond34" atomRefs="A-GALACTOSYLCERAMIDE-atom2 A-GALACTOSYLCERAMIDE-atom28" order="2"/> <bond id="A-GALACTOSYLCERAMIDE-bond35" atomRefs="A-GALACTOSYLCERAMIDE-atom1 A-GALACTOSYLCERAMIDE-atom11" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC=CC(O)C(COC1(OC(CO)C(O)C(O)C(O)1))NC(=O)[R]</string> </molecule> </cml>
<atom id="PUTRESCINE-atom1" elementType="N" x2="-1788.0" y2="-1788.0" formalCharge="1"/> <atom id="PUTRESCINE-atom2" elementType="C" x2="348.0" y2="-1375.0"/> <atom id="PUTRESCINE-atom3" elementType="C" x2="-1074.0" y2="-1375.0"/> <atom id="PUTRESCINE-atom4" elementType="N" x2="1782.0" y2="-1375.0" formalCharge="1"/> <atom id="PUTRESCINE-atom5" elementType="C" x2="1068.0" y2="-1788.0"/> <atom id="PUTRESCINE-atom6" elementType="C" x2="-360.0" y2="-1788.0"/> <bond id="PUTRESCINE-bond1" atomRefs="PUTRESCINE-atom6 PUTRESCINE-atom3" order="1"/> <bond id="PUTRESCINE-bond2" atomRefs="PUTRESCINE-atom5 PUTRESCINE-atom2" order="1"/> <bond id="PUTRESCINE-bond3" atomRefs="PUTRESCINE-atom4 PUTRESCINE-atom5" order="1"/> <bond id="PUTRESCINE-bond4" atomRefs="PUTRESCINE-atom3 PUTRESCINE-atom1" order="1"/> <bond id="PUTRESCINE-bond5" atomRefs="PUTRESCINE-atom2 PUTRESCINE-atom6" order="1"/> <formula concise="H 14 C 4 N 2"/> 90.168 C([N+])CCC[N+] 1,4-butanediamine
<cml> <molecule id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY" title="alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2" formalCharge="0" dictRef="dictALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY"> <atomArray> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom1" elementType="O" x2="830.0" y2="-560000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom2" elementType="O" x2="170870.0" y2="-968260.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom3" elementType="O" x2="242490.0" y2="0.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom4" elementType="O" x2="0.0" y2="-140000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom5" elementType="O" x2="484970.0" y2="-140000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom6" elementType="O" x2="242580.0" y2="-573190.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom7" elementType="O" x2="727360.0" y2="-559550.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom8" elementType="R" x2="864480.0" y2="-785630.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom9" elementType="C" x2="0.0" y2="-420000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom10" elementType="C" x2="250450.0" y2="-853080.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom11" elementType="O" x2="735240.0" y2="-839440.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom12" elementType="O" x2="492840.0" y2="-846260.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom13" elementType="O" x2="242490.0" y2="-420000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom14" elementType="O" x2="481030.0" y2="-426420.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom15" elementType="C" x2="242490.0" y2="-140000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom16" elementType="C" x2="121240.0" y2="-210000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom17" elementType="C" x2="363730.0" y2="-210000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom18" elementType="C" x2="365740.0" y2="-639750.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom19" elementType="C" x2="608130.0" y2="-632930.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom20" elementType="C" x2="121240.0" y2="-350000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom21" elementType="C" x2="369680.0" y2="-779690.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom22" elementType="C" x2="612070.0" y2="-772870.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom23" elementType="C" x2="363730.0" y2="-350000.0"/> <atom id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom24" elementType="C" x2="484970.0" y2="-566370.0"/> </atomArray> <bondArray> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond1" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom19 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom24" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond2" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom19 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom22" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond3" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom18 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom24" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond4" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom18 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom21" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond5" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom17 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom23" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond6" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom16 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom20" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond7" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom15 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom17" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond8" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom15 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom16" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond9" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom14 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom24" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond10" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom23 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom14" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond11" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom13 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom23" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond12" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom13 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom20" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond13" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom12 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom22" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond14" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom12 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom21" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond15" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom22 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom11" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond16" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom21 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom10" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond17" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom20 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom9" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond18" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom8 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom11" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond19" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom19 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom7" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond20" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom18 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom6" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond21" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom17 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom5" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond22" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom16 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom4" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond23" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom15 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom3" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond24" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom2 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom10" order="1"/> <bond id="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-bond25" atomRefs="ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom1 ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY-atom9" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C2(OC(OC1(C(O)C(CO)OC(O[R])C(O)1))C(O)C(O)C(O)2)</string> </molecule> </cml>
<cml> <molecule id="III2-a-Fucosyllactotetraosylceramides" title="III2-alpha-fucosyllactotetraosylceramide" formalCharge="0" dictRef="dictIII2-a-Fucosyllactotetraosylceramides"> <atomArray> <atom id="III2-a-Fucosyllactotetraosylceramides-atom1" elementType="C" x2="2198420.0" y2="-872440.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom2" elementType="C" x2="651440.0" y2="-164890.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom3" elementType="O" x2="511300.0" y2="-122000.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom4" elementType="O" x2="1195740.0" y2="-1058780.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom5" elementType="O" x2="4950.0" y2="-334740.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom6" elementType="O" x2="422200.0" y2="-753640.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom7" elementType="O" x2="687740.0" y2="-916990.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom8" elementType="O" x2="280400.0" y2="-489850.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom9" elementType="O" x2="1187490.0" y2="-727340.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom10" elementType="O" x2="148400.0" y2="0.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom11" elementType="O" x2="0.0" y2="-87340.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom12" elementType="O" x2="992780.0" y2="-694340.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom13" elementType="O" x2="849340.0" y2="-601940.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom14" elementType="O" x2="420540.0" y2="-508000.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom15" elementType="O" x2="707540.0" y2="-508000.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom16" elementType="O" x2="432090.0" y2="-169850.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom17" elementType="R" x2="1273180.0" y2="-961430.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom18" elementType="C" x2="1335880.0" y2="-809740.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom19" elementType="C" x2="1261630.0" y2="-846040.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom20" elementType="C" x2="2135720.0" y2="-817990.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom21" elementType="C" x2="1403530.0" y2="-855940.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom22" elementType="C" x2="4950.0" y2="-252350.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom23" elementType="C" x2="422200.0" y2="-672890.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom24" elementType="C" x2="687740.0" y2="-836140.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom25" elementType="C" x2="280400.0" y2="-407350.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom26" elementType="C" x2="2074780.0" y2="-872440.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom27" elementType="C" x2="1476030.0" y2="-813040.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom28" elementType="C" x2="2012080.0" y2="-817990.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom29" elementType="C" x2="1546980.0" y2="-855940.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom30" elementType="C" x2="1946070.0" y2="-869140.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom31" elementType="C" x2="1617930.0" y2="-814690.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom32" elementType="C" x2="1883370.0" y2="-813040.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom33" elementType="C" x2="1685480.0" y2="-862540.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom34" elementType="C" x2="1819130.0" y2="-862540.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom35" elementType="C" x2="1751480.0" y2="-814690.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom36" elementType="C" x2="1048880.0" y2="-813040.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom37" elementType="N" x2="1123140.0" y2="-938440.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom38" elementType="N" x2="573890.0" y2="-260600.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom39" elementType="O" x2="979690.0" y2="-857590.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom40" elementType="O" x2="148400.0" y2="-247400.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom41" elementType="O" x2="563990.0" y2="-672890.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom42" elementType="O" x2="849340.0" y2="-846040.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom43" elementType="O" x2="432090.0" y2="-415590.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom44" elementType="O" x2="291950.0" y2="-242450.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom45" elementType="O" x2="707540.0" y2="-672890.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom46" elementType="O" x2="563990.0" y2="-425500.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom47" elementType="C" x2="573890.0" y2="-178100.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom48" elementType="C" x2="1195740.0" y2="-977930.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom49" elementType="C" x2="1187490.0" y2="-808090.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom50" elementType="C" x2="148400.0" y2="-82390.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom51" elementType="C" x2="75900.0" y2="-125290.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom52" elementType="C" x2="217700.0" y2="-120340.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom53" elementType="C" x2="912040.0" y2="-730530.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom54" elementType="C" x2="849340.0" y2="-684450.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom55" elementType="C" x2="493150.0" y2="-549140.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom56" elementType="C" 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id="III2-a-Fucosyllactotetraosylceramides-atom66" elementType="C" x2="494790.0" y2="-379290.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom67" elementType="C" x2="494790.0" y2="-296790.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom68" elementType="C" x2="563990.0" y2="-508000.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom69" elementType="C" x2="775090.0" y2="-719090.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom70" elementType="C" x2="352890.0" y2="-288650.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom71" elementType="O" x2="248360.0" y2="60580.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom72" elementType="C" x2="269720.0" y2="140270.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom73" elementType="C" x2="349410.0" y2="161630.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom74" elementType="C" x2="407750.0" y2="103290.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom75" elementType="C" x2="386390.0" y2="23600.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom76" elementType="C" x2="306700.0" y2="2250.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom77" elementType="C" x2="211380.0" y2="198610.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom78" elementType="O" x2="370760.0" y2="241310.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom79" elementType="O" x2="487430.0" y2="124640.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom80" elementType="O" x2="444730.0" y2="-34730.0"/> <atom id="III2-a-Fucosyllactotetraosylceramides-atom81" elementType="O" x2="285350.0" y2="-77440.0"/> </atomArray> <bondArray> <bond id="III2-a-Fucosyllactotetraosylceramides-bond1" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom66 III2-a-Fucosyllactotetraosylceramides-atom67" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond2" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom62 III2-a-Fucosyllactotetraosylceramides-atom70" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond3" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom61 III2-a-Fucosyllactotetraosylceramides-atom69" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond4" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom57 III2-a-Fucosyllactotetraosylceramides-atom70" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond5" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom57 III2-a-Fucosyllactotetraosylceramides-atom67" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond6" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom56 III2-a-Fucosyllactotetraosylceramides-atom68" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond7" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom56 III2-a-Fucosyllactotetraosylceramides-atom65" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond8" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom55 III2-a-Fucosyllactotetraosylceramides-atom68" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond9" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom55 III2-a-Fucosyllactotetraosylceramides-atom60" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond10" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom54 III2-a-Fucosyllactotetraosylceramides-atom69" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond11" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom53 III2-a-Fucosyllactotetraosylceramides-atom63" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond12" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom53 III2-a-Fucosyllactotetraosylceramides-atom54" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond13" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom52 III2-a-Fucosyllactotetraosylceramides-atom64" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond14" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom51 III2-a-Fucosyllactotetraosylceramides-atom59" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond15" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom50 III2-a-Fucosyllactotetraosylceramides-atom52" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond16" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom50 III2-a-Fucosyllactotetraosylceramides-atom51" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond17" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom49 III2-a-Fucosyllactotetraosylceramides-atom58" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond18" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom68 III2-a-Fucosyllactotetraosylceramides-atom46" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond19" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom66 III2-a-Fucosyllactotetraosylceramides-atom46" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond20" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom69 III2-a-Fucosyllactotetraosylceramides-atom45" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond21" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom65 III2-a-Fucosyllactotetraosylceramides-atom45" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond22" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom70 III2-a-Fucosyllactotetraosylceramides-atom44" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond23" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom64 III2-a-Fucosyllactotetraosylceramides-atom44" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond24" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom43 III2-a-Fucosyllactotetraosylceramides-atom66" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond25" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom43 III2-a-Fucosyllactotetraosylceramides-atom62" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond26" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom42 III2-a-Fucosyllactotetraosylceramides-atom63" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond27" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom42 III2-a-Fucosyllactotetraosylceramides-atom61" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond28" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom41 III2-a-Fucosyllactotetraosylceramides-atom65" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond29" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom41 III2-a-Fucosyllactotetraosylceramides-atom60" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond30" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom40 III2-a-Fucosyllactotetraosylceramides-atom64" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond31" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom40 III2-a-Fucosyllactotetraosylceramides-atom59" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond32" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom63 III2-a-Fucosyllactotetraosylceramides-atom39" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond33" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom67 III2-a-Fucosyllactotetraosylceramides-atom38" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond34" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom38 III2-a-Fucosyllactotetraosylceramides-atom47" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond35" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom58 III2-a-Fucosyllactotetraosylceramides-atom37" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond36" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom37 III2-a-Fucosyllactotetraosylceramides-atom48" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond37" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom36 III2-a-Fucosyllactotetraosylceramides-atom58" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond38" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom36 III2-a-Fucosyllactotetraosylceramides-atom39" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond39" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom34 III2-a-Fucosyllactotetraosylceramides-atom35" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond40" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom33 III2-a-Fucosyllactotetraosylceramides-atom35" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond41" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom32 III2-a-Fucosyllactotetraosylceramides-atom34" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond42" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom31 III2-a-Fucosyllactotetraosylceramides-atom33" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond43" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom30 III2-a-Fucosyllactotetraosylceramides-atom32" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond44" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom29 III2-a-Fucosyllactotetraosylceramides-atom31" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond45" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom28 III2-a-Fucosyllactotetraosylceramides-atom30" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond46" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom27 III2-a-Fucosyllactotetraosylceramides-atom29" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond47" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom26 III2-a-Fucosyllactotetraosylceramides-atom28" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond48" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom62 III2-a-Fucosyllactotetraosylceramides-atom25" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond49" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom61 III2-a-Fucosyllactotetraosylceramides-atom24" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond50" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom60 III2-a-Fucosyllactotetraosylceramides-atom23" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond51" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom59 III2-a-Fucosyllactotetraosylceramides-atom22" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond52" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom21 III2-a-Fucosyllactotetraosylceramides-atom27" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond53" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom20 III2-a-Fucosyllactotetraosylceramides-atom26" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond54" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom19 III2-a-Fucosyllactotetraosylceramides-atom49" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond55" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom18 III2-a-Fucosyllactotetraosylceramides-atom21" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond56" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom18 III2-a-Fucosyllactotetraosylceramides-atom19" order="2"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond57" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom17 III2-a-Fucosyllactotetraosylceramides-atom48" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond58" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom57 III2-a-Fucosyllactotetraosylceramides-atom16" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond59" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom56 III2-a-Fucosyllactotetraosylceramides-atom15" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond60" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom55 III2-a-Fucosyllactotetraosylceramides-atom14" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond61" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom54 III2-a-Fucosyllactotetraosylceramides-atom13" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond62" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom53 III2-a-Fucosyllactotetraosylceramides-atom12" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond63" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom52 III2-a-Fucosyllactotetraosylceramides-atom81" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond64" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom51 III2-a-Fucosyllactotetraosylceramides-atom11" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond65" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom50 III2-a-Fucosyllactotetraosylceramides-atom10" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond66" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom49 III2-a-Fucosyllactotetraosylceramides-atom9" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond67" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom8 III2-a-Fucosyllactotetraosylceramides-atom25" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond68" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom7 III2-a-Fucosyllactotetraosylceramides-atom24" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond69" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom6 III2-a-Fucosyllactotetraosylceramides-atom23" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond70" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom5 III2-a-Fucosyllactotetraosylceramides-atom22" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond71" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom4 III2-a-Fucosyllactotetraosylceramides-atom48" order="2"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond72" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom3 III2-a-Fucosyllactotetraosylceramides-atom47" order="2"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond73" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom2 III2-a-Fucosyllactotetraosylceramides-atom47" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond74" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom1 III2-a-Fucosyllactotetraosylceramides-atom20" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond75" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom71 III2-a-Fucosyllactotetraosylceramides-atom72" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond76" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom72 III2-a-Fucosyllactotetraosylceramides-atom73" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond77" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom73 III2-a-Fucosyllactotetraosylceramides-atom74" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond78" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom74 III2-a-Fucosyllactotetraosylceramides-atom75" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond79" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom75 III2-a-Fucosyllactotetraosylceramides-atom76" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond80" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom71 III2-a-Fucosyllactotetraosylceramides-atom76" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond81" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom72 III2-a-Fucosyllactotetraosylceramides-atom77" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond82" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom73 III2-a-Fucosyllactotetraosylceramides-atom78" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond83" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom74 III2-a-Fucosyllactotetraosylceramides-atom79" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond84" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom75 III2-a-Fucosyllactotetraosylceramides-atom80" order="1"/> <bond id="III2-a-Fucosyllactotetraosylceramides-bond85" atomRefs="III2-a-Fucosyllactotetraosylceramides-atom76 III2-a-Fucosyllactotetraosylceramides-atom81" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC=CC(O)C(COC5(OC(CO)C(OC4(OC(CO)C(O)C(OC3(OC(CO)C(OC2(OC(CO)C(O)C(O)C(OC1(OC(C)C(O)C(O)C(O)1))2))C(O)C(NC(C)=O)3))C(O)4))C(O)C(O)5))NC(=O)[R]</string> </molecule> </cml>
<cml> <molecule id="CPD-415" title="an acylglycerone phosphate" formalCharge="-2" dictRef="dictCPD-415"> <atomArray> <atom id="CPD-415-atom1" elementType="R" x2="13731.0" y2="-19250.0"/> <atom id="CPD-415-atom2" elementType="C" x2="6587.0" y2="-15125.0"/> <atom id="CPD-415-atom3" elementType="O" x2="6614.0" y2="-6874.0"/> <atom id="CPD-415-atom4" elementType="C" x2="-7655.0" y2="-23421.0"/> <atom id="CPD-415-atom5" elementType="O" x2="-509.0" y2="-19296.0"/> <atom id="CPD-415-atom6" elementType="C" x2="-7655.0" y2="-31671.0"/> <atom id="CPD-415-atom7" elementType="C" x2="-7655.0" y2="-39876.0"/> <atom id="CPD-415-atom8" elementType="O" x2="595.0" y2="-31671.0"/> <atom id="CPD-415-atom9" elementType="O" x2="-509.0" y2="-44001.0"/> <atom id="CPD-415-atom10" elementType="P" x2="9292.0" y2="-44110.0"/> <atom id="CPD-415-atom11" elementType="O" x2="9129.0" y2="-52175.0" formalCharge="-1"/> <atom id="CPD-415-atom12" elementType="O" x2="18410.0" y2="-44191.0"/> <atom id="CPD-415-atom13" elementType="O" x2="9180.0" y2="-34992.0" formalCharge="-1"/> </atomArray> <bondArray> <bond id="CPD-415-bond1" atomRefs="CPD-415-atom9 CPD-415-atom10" order="1"/> <bond id="CPD-415-bond2" atomRefs="CPD-415-atom10 CPD-415-atom13" order="1"/> <bond id="CPD-415-bond3" atomRefs="CPD-415-atom10 CPD-415-atom12" order="2"/> <bond id="CPD-415-bond4" atomRefs="CPD-415-atom10 CPD-415-atom11" order="1"/> <bond id="CPD-415-bond5" atomRefs="CPD-415-atom7 CPD-415-atom9" order="1"/> <bond id="CPD-415-bond6" atomRefs="CPD-415-atom6 CPD-415-atom8" order="2"/> <bond id="CPD-415-bond7" atomRefs="CPD-415-atom6 CPD-415-atom7" order="1"/> <bond id="CPD-415-bond8" atomRefs="CPD-415-atom4 CPD-415-atom6" order="1"/> <bond id="CPD-415-bond9" atomRefs="CPD-415-atom4 CPD-415-atom5" order="1"/> <bond id="CPD-415-bond10" atomRefs="CPD-415-atom1 CPD-415-atom2" order="1"/> <bond id="CPD-415-bond11" atomRefs="CPD-415-atom2 CPD-415-atom3" order="2"/> <bond id="CPD-415-bond12" atomRefs="CPD-415-atom2 CPD-415-atom5" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OCC(COP([O-])(=O)[O-])=O)(=O)[R]</string> </molecule> </cml>
<cml> <molecule id="PROCOLLAGEN-L-PROLINE" title="[procollagen]-L-proline" formalCharge="0" dictRef="dictPROCOLLAGEN-L-PROLINE"> <atomArray> <atom id="PROCOLLAGEN-L-PROLINE-atom1" elementType="H" x2="2932.0" y2="-738.0"/> <atom id="PROCOLLAGEN-L-PROLINE-atom2" elementType="O" x2="4870.0" y2="-896.0"/> <atom id="PROCOLLAGEN-L-PROLINE-atom3" elementType="R" x2="4090.0" y2="-3267.0"/> <atom id="PROCOLLAGEN-L-PROLINE-atom4" elementType="R" x2="1159.0" y2="-3673.0"/> <atom id="PROCOLLAGEN-L-PROLINE-atom5" elementType="C" x2="475.0" y2="0.0"/> <atom id="PROCOLLAGEN-L-PROLINE-atom6" elementType="C" x2="0.0" y2="-1420.0"/> <atom id="PROCOLLAGEN-L-PROLINE-atom7" elementType="C" x2="1914.0" y2="0.0"/> <atom id="PROCOLLAGEN-L-PROLINE-atom8" elementType="C" x2="3761.0" y2="-1847.0"/> <atom id="PROCOLLAGEN-L-PROLINE-atom9" elementType="N" x2="1195.0" y2="-2273.0"/> <atom id="PROCOLLAGEN-L-PROLINE-atom10" elementType="C" x2="2371.0" y2="-1414.0"/> </atomArray> <bondArray> <bond id="PROCOLLAGEN-L-PROLINE-bond1" atomRefs="PROCOLLAGEN-L-PROLINE-atom9 PROCOLLAGEN-L-PROLINE-atom10" order="1"/> <bond id="PROCOLLAGEN-L-PROLINE-bond2" atomRefs="PROCOLLAGEN-L-PROLINE-atom8 PROCOLLAGEN-L-PROLINE-atom10" order="1"/> <bond id="PROCOLLAGEN-L-PROLINE-bond3" atomRefs="PROCOLLAGEN-L-PROLINE-atom7 PROCOLLAGEN-L-PROLINE-atom10" order="1"/> <bond id="PROCOLLAGEN-L-PROLINE-bond4" atomRefs="PROCOLLAGEN-L-PROLINE-atom6 PROCOLLAGEN-L-PROLINE-atom9" order="1"/> <bond id="PROCOLLAGEN-L-PROLINE-bond5" atomRefs="PROCOLLAGEN-L-PROLINE-atom5 PROCOLLAGEN-L-PROLINE-atom7" order="1"/> <bond id="PROCOLLAGEN-L-PROLINE-bond6" atomRefs="PROCOLLAGEN-L-PROLINE-atom5 PROCOLLAGEN-L-PROLINE-atom6" order="1"/> <bond id="PROCOLLAGEN-L-PROLINE-bond7" atomRefs="PROCOLLAGEN-L-PROLINE-atom4 PROCOLLAGEN-L-PROLINE-atom9" order="1"/> <bond id="PROCOLLAGEN-L-PROLINE-bond8" atomRefs="PROCOLLAGEN-L-PROLINE-atom3 PROCOLLAGEN-L-PROLINE-atom8" order="1"/> <bond id="PROCOLLAGEN-L-PROLINE-bond9" atomRefs="PROCOLLAGEN-L-PROLINE-atom2 PROCOLLAGEN-L-PROLINE-atom8" order="2"/> <bond id="PROCOLLAGEN-L-PROLINE-bond10" atomRefs="PROCOLLAGEN-L-PROLINE-atom1 PROCOLLAGEN-L-PROLINE-atom10" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(CC[CH](C(=O)[R])N([R])1)</string> </molecule> </cml>
<cml> <molecule id="CPD-7251" title="peroxiredoxin-(S-hydroxycysteine)" formalCharge="0"> <atomArray> <atom id="CPD-7251-atom1" elementType="R" x2="-33516.0" y2="-22982.0"/> <atom id="CPD-7251-atom2" elementType="C" x2="-26371.0" y2="-18857.0"/> <atom id="CPD-7251-atom3" elementType="N" x2="-19227.0" y2="-22982.0"/> <atom id="CPD-7251-atom4" elementType="C" x2="-12082.0" y2="-18857.0"/> <atom id="CPD-7251-atom5" elementType="C" x2="-4937.0" y2="-22982.0"/> <atom id="CPD-7251-atom6" elementType="N" x2="2208.0" y2="-18857.0"/> <atom id="CPD-7251-atom7" elementType="R" x2="9352.0" y2="-22982.0"/> <atom id="CPD-7251-atom8" elementType="O" x2="-26371.0" y2="-10607.0"/> <atom id="CPD-7251-atom9" elementType="C" x2="-12082.0" y2="-10607.0"/> <atom id="CPD-7251-atom10" elementType="S" x2="-6248.0" y2="-4774.0"/> <atom id="CPD-7251-atom11" elementType="O" x2="-6248.0" y2="3476.0"/> <atom id="CPD-7251-atom12" elementType="O" x2="-4937.0" y2="-31232.0"/> </atomArray> <bondArray> <bond id="CPD-7251-bond1" atomRefs="CPD-7251-atom1 CPD-7251-atom2" order="1"/> <bond id="CPD-7251-bond2" atomRefs="CPD-7251-atom2 CPD-7251-atom3" order="1"/> <bond id="CPD-7251-bond3" atomRefs="CPD-7251-atom3 CPD-7251-atom4" order="1"/> <bond id="CPD-7251-bond4" atomRefs="CPD-7251-atom4 CPD-7251-atom5" order="1"/> <bond id="CPD-7251-bond5" atomRefs="CPD-7251-atom5 CPD-7251-atom6" order="1"/> <bond id="CPD-7251-bond6" atomRefs="CPD-7251-atom6 CPD-7251-atom7" order="1"/> <bond id="CPD-7251-bond7" atomRefs="CPD-7251-atom2 CPD-7251-atom8" order="2"/> <bond id="CPD-7251-bond8" atomRefs="CPD-7251-atom9 CPD-7251-atom4" order="1"/> <bond id="CPD-7251-bond9" atomRefs="CPD-7251-atom9 CPD-7251-atom10" order="1"/> <bond id="CPD-7251-bond10" atomRefs="CPD-7251-atom10 CPD-7251-atom11" order="1"/> <bond id="CPD-7251-bond11" atomRefs="CPD-7251-atom5 CPD-7251-atom12" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(NC(CSO)C(=O)N[R])[R]</string> </molecule> </cml>
<cml> <molecule id="POLY-GLUCOSYLATED-GLYCOGENINS" title="a glucosylated glycogenin" formalCharge="0" dictRef="dictPOLY-GLUCOSYLATED-GLYCOGENINS"> <atomArray> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom1" elementType="C" x2="11341.0" y2="3514.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom2" elementType="C" x2="10517.0" y2="3559.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom3" elementType="C" x2="10596.0" y2="4986.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom4" elementType="C" x2="11420.0" y2="4940.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom5" elementType="C" x2="11791.0" y2="4204.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom6" elementType="Protein" x2="12617.0" y2="4204.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom7" elementType="C" x2="10145.0" y2="4296.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom8" elementType="C" x2="8495.0" y2="4296.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom9" elementType="C" x2="8094.0" y2="5016.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom10" elementType="C" x2="7269.0" y2="5030.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom11" elementType="C" x2="6845.0" y2="4322.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom12" elementType="C" x2="7246.0" y2="3601.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom13" elementType="C" x2="6663.0" y2="3018.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom14" elementType="O" x2="9320.0" y2="4296.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom15" elementType="O" x2="8507.0" y2="5730.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom16" elementType="O" x2="6857.0" y2="5744.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom17" elementType="O" x2="6663.0" y2="2193.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom18" elementType="O" x2="8071.0" y2="3588.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom19" elementType="O" x2="6020.0" y2="4322.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom20" elementType="C" x2="5194.0" y2="4322.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom21" elementType="C" x2="3952.0" y2="3619.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom22" elementType="C" x2="3964.0" y2="5048.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom23" elementType="C" x2="4788.0" y2="5040.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom24" elementType="O" x2="4776.0" y2="3612.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom25" elementType="C" x2="3539.0" y2="2904.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom26" elementType="O" x2="3539.0" y2="2079.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom27" elementType="O" x2="3552.0" y2="5762.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom28" elementType="O" x2="5200.0" y2="5754.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom29" elementType="C" x2="3545.0" y2="4336.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom30" elementType="O" x2="2720.0" y2="4336.0"/> <atom id="POLY-GLUCOSYLATED-GLYCOGENINS-atom31" elementType="R" x2="1895.0" y2="4336.0"/> </atomArray> <bondArray> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond1" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom29 POLY-GLUCOSYLATED-GLYCOGENINS-atom30" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond2" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom2 POLY-GLUCOSYLATED-GLYCOGENINS-atom1" order="2"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond3" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom1 POLY-GLUCOSYLATED-GLYCOGENINS-atom5" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond4" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom7 POLY-GLUCOSYLATED-GLYCOGENINS-atom2" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond5" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom3 POLY-GLUCOSYLATED-GLYCOGENINS-atom7" order="2"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond6" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom4 POLY-GLUCOSYLATED-GLYCOGENINS-atom3" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond7" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom5 POLY-GLUCOSYLATED-GLYCOGENINS-atom4" order="2"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond8" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom5 POLY-GLUCOSYLATED-GLYCOGENINS-atom6" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond9" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom7 POLY-GLUCOSYLATED-GLYCOGENINS-atom14" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond10" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom14 POLY-GLUCOSYLATED-GLYCOGENINS-atom8" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond11" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom9 POLY-GLUCOSYLATED-GLYCOGENINS-atom8" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond12" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom8 POLY-GLUCOSYLATED-GLYCOGENINS-atom18" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond13" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom12 POLY-GLUCOSYLATED-GLYCOGENINS-atom11" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond14" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom12 POLY-GLUCOSYLATED-GLYCOGENINS-atom18" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond15" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom11 POLY-GLUCOSYLATED-GLYCOGENINS-atom10" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond16" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom10 POLY-GLUCOSYLATED-GLYCOGENINS-atom9" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond17" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom9 POLY-GLUCOSYLATED-GLYCOGENINS-atom15" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond18" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom10 POLY-GLUCOSYLATED-GLYCOGENINS-atom16" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond19" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom11 POLY-GLUCOSYLATED-GLYCOGENINS-atom19" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond20" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom12 POLY-GLUCOSYLATED-GLYCOGENINS-atom13" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond21" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom13 POLY-GLUCOSYLATED-GLYCOGENINS-atom17" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond22" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom19 POLY-GLUCOSYLATED-GLYCOGENINS-atom20" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond23" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom23 POLY-GLUCOSYLATED-GLYCOGENINS-atom20" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond24" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom20 POLY-GLUCOSYLATED-GLYCOGENINS-atom24" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond25" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom21 POLY-GLUCOSYLATED-GLYCOGENINS-atom29" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond26" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom21 POLY-GLUCOSYLATED-GLYCOGENINS-atom24" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond27" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom29 POLY-GLUCOSYLATED-GLYCOGENINS-atom22" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond28" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom22 POLY-GLUCOSYLATED-GLYCOGENINS-atom23" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond29" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom21 POLY-GLUCOSYLATED-GLYCOGENINS-atom25" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond30" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom22 POLY-GLUCOSYLATED-GLYCOGENINS-atom27" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond31" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom23 POLY-GLUCOSYLATED-GLYCOGENINS-atom28" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond32" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom25 POLY-GLUCOSYLATED-GLYCOGENINS-atom26" order="1"/> <bond id="POLY-GLUCOSYLATED-GLYCOGENINS-bond33" atomRefs="POLY-GLUCOSYLATED-GLYCOGENINS-atom30 POLY-GLUCOSYLATED-GLYCOGENINS-atom31" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C2(OC(C(O)C(O)C(OC1(OC(CO)C(C(O)C(O)1)O[R]))2)OC3(=CC=C([Protein])C=C3))</string> </molecule> </cml>
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ADENOSINE_DIPHOSPHATE_RIBOSE-atom32" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond12" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom2 ADENOSINE_DIPHOSPHATE_RIBOSE-atom31" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond13" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom8 ADENOSINE_DIPHOSPHATE_RIBOSE-atom6" order="2"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond14" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom17 ADENOSINE_DIPHOSPHATE_RIBOSE-atom13" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond15" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom16 ADENOSINE_DIPHOSPHATE_RIBOSE-atom17" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond16" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom15 ADENOSINE_DIPHOSPHATE_RIBOSE-atom16" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond17" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom14 ADENOSINE_DIPHOSPHATE_RIBOSE-atom15" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond18" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom27 ADENOSINE_DIPHOSPHATE_RIBOSE-atom30" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond19" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom13 ADENOSINE_DIPHOSPHATE_RIBOSE-atom14" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond20" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom27 ADENOSINE_DIPHOSPHATE_RIBOSE-atom29" order="2"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond21" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom5 ADENOSINE_DIPHOSPHATE_RIBOSE-atom9" order="2"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond22" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom27 ADENOSINE_DIPHOSPHATE_RIBOSE-atom28" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond23" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom4 ADENOSINE_DIPHOSPHATE_RIBOSE-atom5" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond24" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom26 ADENOSINE_DIPHOSPHATE_RIBOSE-atom27" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond25" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom3 ADENOSINE_DIPHOSPHATE_RIBOSE-atom4" order="2"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond26" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom23 ADENOSINE_DIPHOSPHATE_RIBOSE-atom26" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond27" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom23 ADENOSINE_DIPHOSPHATE_RIBOSE-atom25" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond28" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom8 ADENOSINE_DIPHOSPHATE_RIBOSE-atom9" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond29" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom23 ADENOSINE_DIPHOSPHATE_RIBOSE-atom24" order="2"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond30" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom6 ADENOSINE_DIPHOSPHATE_RIBOSE-atom12" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond31" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom22 ADENOSINE_DIPHOSPHATE_RIBOSE-atom23" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond32" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom6 ADENOSINE_DIPHOSPHATE_RIBOSE-atom3" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond33" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom18 ADENOSINE_DIPHOSPHATE_RIBOSE-atom22" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond34" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom11 ADENOSINE_DIPHOSPHATE_RIBOSE-atom7" order="2"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond35" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom13 ADENOSINE_DIPHOSPHATE_RIBOSE-atom21" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond36" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom10 ADENOSINE_DIPHOSPHATE_RIBOSE-atom11" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond37" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom17 ADENOSINE_DIPHOSPHATE_RIBOSE-atom20" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond38" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom9 ADENOSINE_DIPHOSPHATE_RIBOSE-atom10" order="1"/> <bond id="ADENOSINE_DIPHOSPHATE_RIBOSE-bond39" atomRefs="ADENOSINE_DIPHOSPHATE_RIBOSE-atom2 ADENOSINE_DIPHOSPHATE_RIBOSE-atom1" order="1"/> <formula concise="H 21 P 2 N 5 C 15 O 14"/> 557.303 C4(=NC(N)=C1(C(N(C=N1)C2(C(O)C(C(O2)COP(OP(OCC3(C(O)C(O)C(O3)O))(=O)[O-])([O-])=O)O))=N4))
<cml> <molecule id="Keratan-galactose" title="[keratan]-galactose" formalCharge="0"> <atomArray> <atom id="Keratan-galactose-atom1" elementType="O" x2="1694.0" y2="1323.0"/> <atom id="Keratan-galactose-atom2" elementType="O" x2="1693.0" y2="1050.0"/> <atom id="Keratan-galactose-atom3" elementType="O" x2="1836.0" y2="1051.0"/> <atom id="Keratan-galactose-atom4" elementType="O" x2="1550.0" y2="1215.0"/> <atom id="Keratan-galactose-atom5" elementType="O" x2="1837.0" y2="1216.0"/> <atom id="Keratan-galactose-atom6" elementType="C" x2="1694.0" y2="1216.0"/> <atom id="Keratan-galactose-atom7" elementType="C" x2="1766.0" y2="1175.0"/> <atom id="Keratan-galactose-atom8" elementType="C" x2="1622.0" y2="1174.0"/> <atom id="Keratan-galactose-atom9" elementType="C" x2="1766.0" y2="1092.0"/> <atom id="Keratan-galactose-atom10" elementType="C" x2="1622.0" y2="1092.0"/> <atom id="Keratan-galactose-atom11" elementType="C" x2="1550.0" y2="1050.0"/> <atom id="Keratan-galactose-atom12" elementType="R2" x2="1623.0" y2="1364.0"/> <atom id="Keratan-galactose-atom13" elementType="R1" x2="1836.0" y2="969.0"/> <atom id="Keratan-galactose-atom14" elementType="O" x2="1478.0" y2="1092.0"/> </atomArray> <bondArray> <bond id="Keratan-galactose-bond1" atomRefs="Keratan-galactose-atom6 Keratan-galactose-atom1" order="1"/> <bond id="Keratan-galactose-bond2" atomRefs="Keratan-galactose-atom2 Keratan-galactose-atom9" order="1"/> <bond id="Keratan-galactose-bond3" atomRefs="Keratan-galactose-atom2 Keratan-galactose-atom10" order="1"/> <bond id="Keratan-galactose-bond4" atomRefs="Keratan-galactose-atom9 Keratan-galactose-atom3" order="1"/> <bond id="Keratan-galactose-bond5" atomRefs="Keratan-galactose-atom8 Keratan-galactose-atom4" order="1"/> <bond id="Keratan-galactose-bond6" atomRefs="Keratan-galactose-atom7 Keratan-galactose-atom5" order="1"/> <bond id="Keratan-galactose-bond7" atomRefs="Keratan-galactose-atom6 Keratan-galactose-atom7" order="1"/> <bond id="Keratan-galactose-bond8" atomRefs="Keratan-galactose-atom6 Keratan-galactose-atom8" order="1"/> <bond id="Keratan-galactose-bond9" atomRefs="Keratan-galactose-atom7 Keratan-galactose-atom9" order="1"/> <bond id="Keratan-galactose-bond10" atomRefs="Keratan-galactose-atom8 Keratan-galactose-atom10" order="1"/> <bond id="Keratan-galactose-bond11" atomRefs="Keratan-galactose-atom10 Keratan-galactose-atom11" order="1"/> <bond id="Keratan-galactose-bond12" atomRefs="Keratan-galactose-atom1 Keratan-galactose-atom12" order="1"/> <bond id="Keratan-galactose-bond13" atomRefs="Keratan-galactose-atom3 Keratan-galactose-atom13" order="1"/> <bond id="Keratan-galactose-bond14" atomRefs="Keratan-galactose-atom11 Keratan-galactose-atom14" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(C(C(C(O[R1])O1)O)O[R2])O)</string> </molecule> </cml>
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<atom id="QUININE-atom1" elementType="C" x2="470450.0" y2="-595090.0"/> <atom id="QUININE-atom2" elementType="C" x2="1760.0" y2="-247480.0"/> <atom id="QUININE-atom3" elementType="O" x2="224510.0" y2="-302730.0"/> <atom id="QUININE-atom4" elementType="C" x2="393450.0" y2="-565460.0"/> <atom id="QUININE-atom5" elementType="C" x2="357240.0" y2="-41250.0"/> <atom id="QUININE-atom6" elementType="C" x2="357240.0" y2="-123750.0"/> <atom id="QUININE-atom7" elementType="C" x2="71450.0" y2="-41250.0"/> <atom id="QUININE-atom8" elementType="C" x2="142900.0" y2="0.0"/> <atom id="QUININE-atom9" elementType="C" x2="142900.0" y2="-165000.0"/> <atom id="QUININE-atom10" elementType="C" x2="504040.0" y2="-307960.0"/> <atom id="QUININE-atom11" elementType="C" x2="466750.0" y2="-381550.0"/> <atom id="QUININE-atom12" elementType="C" x2="473860.0" y2="-435970.0"/> <atom id="QUININE-atom13" elementType="C" x2="330340.0" y2="-370410.0"/> <atom id="QUININE-atom14" elementType="N" x2="285790.0" y2="0.0"/> <atom id="QUININE-atom15" elementType="O" x2="0.0" y2="-165000.0"/> <atom id="QUININE-atom16" elementType="C" x2="71450.0" y2="-123750.0"/> <atom id="QUININE-atom17" elementType="C" x2="285790.0" y2="-165000.0"/> <atom id="QUININE-atom18" elementType="C" x2="214340.0" y2="-41250.0"/> <atom id="QUININE-atom19" elementType="C" x2="214340.0" y2="-123750.0"/> <atom id="QUININE-atom20" elementType="C" x2="406820.0" y2="-484050.0"/> <atom id="QUININE-atom21" elementType="C" x2="285790.0" y2="-247500.0"/> <atom id="QUININE-atom22" elementType="N" x2="425940.0" y2="-334560.0" formalCharge="1"/> <atom id="QUININE-atom23" elementType="C" x2="406730.0" y2="-401550.0"/> <atom id="QUININE-atom24" elementType="C" x2="355390.0" y2="-291800.0"/> <bond id="QUININE-bond1" atomRefs="QUININE-atom22 QUININE-atom24" order="1"/> <bond id="QUININE-bond2" atomRefs="QUININE-atom21 QUININE-atom24" order="1"/> <bond id="QUININE-bond3" atomRefs="QUININE-atom20 QUININE-atom23" order="1"/> <bond id="QUININE-bond4" atomRefs="QUININE-atom19 QUININE-atom18" order="1"/> <bond id="QUININE-bond5" atomRefs="QUININE-atom17 QUININE-atom21" order="1"/> <bond id="QUININE-bond6" atomRefs="QUININE-atom17 QUININE-atom19" order="1"/> <bond id="QUININE-bond7" atomRefs="QUININE-atom15 QUININE-atom16" order="1"/> <bond id="QUININE-bond8" atomRefs="QUININE-atom18 QUININE-atom14" order="1"/> <bond id="QUININE-bond9" atomRefs="QUININE-atom24 QUININE-atom13" order="1"/> <bond id="QUININE-bond10" atomRefs="QUININE-atom23 QUININE-atom13" order="1"/> <bond id="QUININE-bond11" atomRefs="QUININE-atom12 QUININE-atom22" order="1"/> <bond id="QUININE-bond12" atomRefs="QUININE-atom12 QUININE-atom20" order="1"/> <bond id="QUININE-bond13" atomRefs="QUININE-atom11 QUININE-atom23" order="1"/> <bond id="QUININE-bond14" atomRefs="QUININE-atom10 QUININE-atom22" order="1"/> <bond id="QUININE-bond15" atomRefs="QUININE-atom10 QUININE-atom11" order="1"/> <bond id="QUININE-bond16" atomRefs="QUININE-atom9 QUININE-atom19" order="2"/> <bond id="QUININE-bond17" atomRefs="QUININE-atom16 QUININE-atom9" order="1"/> <bond id="QUININE-bond18" atomRefs="QUININE-atom18 QUININE-atom8" order="2"/> <bond id="QUININE-bond19" atomRefs="QUININE-atom7 QUININE-atom16" order="2"/> <bond id="QUININE-bond20" atomRefs="QUININE-atom8 QUININE-atom7" order="1"/> <bond id="QUININE-bond21" atomRefs="QUININE-atom6 QUININE-atom17" order="2"/> <bond id="QUININE-bond22" atomRefs="QUININE-atom14 QUININE-atom5" order="2"/> <bond id="QUININE-bond23" atomRefs="QUININE-atom5 QUININE-atom6" order="1"/> <bond id="QUININE-bond24" atomRefs="QUININE-atom20 QUININE-atom4" order="1"/> <bond id="QUININE-bond25" atomRefs="QUININE-atom21 QUININE-atom3" order="1"/> <bond id="QUININE-bond26" atomRefs="QUININE-atom2 QUININE-atom15" order="1"/> <bond id="QUININE-bond27" atomRefs="QUININE-atom1 QUININE-atom4" order="2"/> <formula concise="H 25 N 2 O 2 C 20"/> 325.43 C=CC4(C[N+]3(CCC(CC(C(O)C1(=CC=NC2(=CC=C(C=C12)OC)))3)4))
<cml> <molecule id="CPD-6321" title="[procollagen] trans 4-hyroxy-L-proline" formalCharge="0" dictRef="dictCPD-6321"> <atomArray> <atom id="CPD-6321-atom1" elementType="H" x2="16597.0" y2="-4175.0"/> <atom id="CPD-6321-atom2" elementType="O" x2="27569.0" y2="-5072.0"/> <atom id="CPD-6321-atom3" elementType="R1" x2="23152.0" y2="-18494.0"/> <atom id="CPD-6321-atom4" elementType="R1" x2="6561.0" y2="-20793.0"/> <atom id="CPD-6321-atom5" elementType="C" x2="0.0" y2="-8039.0"/> <atom id="CPD-6321-atom6" elementType="C" x2="10834.0" y2="0.0"/> <atom id="CPD-6321-atom7" elementType="C" x2="21289.0" y2="-10455.0"/> <atom id="CPD-6321-atom8" elementType="N" x2="6763.0" y2="-12870.0"/> <atom id="CPD-6321-atom9" elementType="C" x2="13423.0" y2="-8005.0"/> <atom id="CPD-6321-atom10" elementType="C" x2="2691.0" y2="0.0"/> <atom id="CPD-6321-atom11" elementType="O" x2="-1434.0" y2="7145.0"/> </atomArray> <bondArray> <bond id="CPD-6321-bond1" atomRefs="CPD-6321-atom10 CPD-6321-atom11" order="1"/> <bond id="CPD-6321-bond2" atomRefs="CPD-6321-atom1 CPD-6321-atom9" order="1"/> <bond id="CPD-6321-bond3" atomRefs="CPD-6321-atom2 CPD-6321-atom7" order="2"/> <bond id="CPD-6321-bond4" atomRefs="CPD-6321-atom3 CPD-6321-atom7" order="1"/> <bond id="CPD-6321-bond5" atomRefs="CPD-6321-atom4 CPD-6321-atom8" order="1"/> <bond id="CPD-6321-bond6" atomRefs="CPD-6321-atom10 CPD-6321-atom5" order="1"/> <bond id="CPD-6321-bond7" atomRefs="CPD-6321-atom10 CPD-6321-atom6" order="1"/> <bond id="CPD-6321-bond8" atomRefs="CPD-6321-atom5 CPD-6321-atom8" order="1"/> <bond id="CPD-6321-bond9" atomRefs="CPD-6321-atom6 CPD-6321-atom9" order="1"/> <bond id="CPD-6321-bond10" atomRefs="CPD-6321-atom7 CPD-6321-atom9" order="1"/> <bond id="CPD-6321-bond11" atomRefs="CPD-6321-atom8 CPD-6321-atom9" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C1(N([CH](C([R1])=O)CC1O)[R1])</string> </molecule> </cml>
<cml> <molecule id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO" title="1,3-beta-D-galactosyl-N-acetyl-D-glucosaminyl-R" formalCharge="0" dictRef="dict13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO"> <atomArray> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom1" elementType="O" x2="5973.0" y2="-8162.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom2" elementType="O" x2="8421.0" y2="-3449.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom3" elementType="O" x2="0.0" y2="-10231.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom4" elementType="O" x2="7168.0" y2="-6093.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom5" elementType="O" x2="4837.0" y2="0.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom6" elementType="O" x2="7226.0" y2="-1379.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom7" elementType="O" x2="2448.0" y2="-1379.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom8" elementType="O" x2="0.0" y2="-6092.0"/> <atom 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id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom19" elementType="C" x2="6031.0" y2="-2069.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom20" elementType="C" x2="3642.0" y2="-2069.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom21" elementType="C" x2="1194.0" y2="-6782.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom22" elementType="C" x2="6031.0" y2="-3449.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom23" elementType="C" x2="1194.0" y2="-8162.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom24" elementType="C" x2="3642.0" y2="-3449.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom25" elementType="C" x2="3584.0" y2="-8162.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom26" elementType="C" x2="3584.0" y2="-6782.0"/> <atom id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom27" elementType="C" x2="2389.0" y2="-6092.0"/> </atomArray> <bondArray> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond1" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom26 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom27" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond2" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom25 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom26" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond3" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom21 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom27" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond4" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom21 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom23" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond5" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom20 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom24" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond6" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom19 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom22" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond7" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom18 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom20" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond8" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom18 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom19" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond9" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom27 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom16" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond10" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom24 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom16" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond11" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom15 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom25" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond12" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom15 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom23" 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13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom11" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond19" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom22 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom10" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond20" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom9 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom13" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond21" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom21 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom8" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond22" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom20 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom7" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond23" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom19 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom6" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond24" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom18 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom5" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond25" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom4 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom17" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond26" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom3 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom11" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond27" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom2 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom10" order="1"/> <bond id="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-bond28" atomRefs="13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom1 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO-atom17" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C2(OC(OC1(C(O)C(CO)OC(O[R])C(NC(=O)O)1))C(O)C(O)C(O)2)</string> </molecule> </cml>
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<bond id="T2-DECENOYL-COA-bond24" atomRefs="T2-DECENOYL-COA-atom53 T2-DECENOYL-COA-atom32" order="1"/> <bond id="T2-DECENOYL-COA-bond25" atomRefs="T2-DECENOYL-COA-atom32 T2-DECENOYL-COA-atom39" order="1"/> <bond id="T2-DECENOYL-COA-bond26" atomRefs="T2-DECENOYL-COA-atom31 T2-DECENOYL-COA-atom52" order="1"/> <bond id="T2-DECENOYL-COA-bond27" atomRefs="T2-DECENOYL-COA-atom31 T2-DECENOYL-COA-atom38" order="1"/> <bond id="T2-DECENOYL-COA-bond28" atomRefs="T2-DECENOYL-COA-atom30 T2-DECENOYL-COA-atom45" order="1"/> <bond id="T2-DECENOYL-COA-bond29" atomRefs="T2-DECENOYL-COA-atom29 T2-DECENOYL-COA-atom43" order="1"/> <bond id="T2-DECENOYL-COA-bond30" atomRefs="T2-DECENOYL-COA-atom28 T2-DECENOYL-COA-atom37" order="1"/> <bond id="T2-DECENOYL-COA-bond31" atomRefs="T2-DECENOYL-COA-atom28 T2-DECENOYL-COA-atom30" order="1"/> <bond id="T2-DECENOYL-COA-bond32" atomRefs="T2-DECENOYL-COA-atom27 T2-DECENOYL-COA-atom36" order="1"/> <bond id="T2-DECENOYL-COA-bond33" atomRefs="T2-DECENOYL-COA-atom27 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atomRefs="T2-DECENOYL-COA-atom18 T2-DECENOYL-COA-atom44" order="1"/> <bond id="T2-DECENOYL-COA-bond44" atomRefs="T2-DECENOYL-COA-atom17 T2-DECENOYL-COA-atom22" order="1"/> <bond id="T2-DECENOYL-COA-bond45" atomRefs="T2-DECENOYL-COA-atom17 T2-DECENOYL-COA-atom18" order="2"/> <bond id="T2-DECENOYL-COA-bond46" atomRefs="T2-DECENOYL-COA-atom16 T2-DECENOYL-COA-atom59" order="1"/> <bond id="T2-DECENOYL-COA-bond47" atomRefs="T2-DECENOYL-COA-atom15 T2-DECENOYL-COA-atom58" order="1"/> <bond id="T2-DECENOYL-COA-bond48" atomRefs="T2-DECENOYL-COA-atom14 T2-DECENOYL-COA-atom57" order="1"/> <bond id="T2-DECENOYL-COA-bond49" atomRefs="T2-DECENOYL-COA-atom13 T2-DECENOYL-COA-atom57" order="1"/> <bond id="T2-DECENOYL-COA-bond50" atomRefs="T2-DECENOYL-COA-atom54 T2-DECENOYL-COA-atom12" order="1"/> <bond id="T2-DECENOYL-COA-bond51" atomRefs="T2-DECENOYL-COA-atom11 T2-DECENOYL-COA-atom50" order="1"/> <bond id="T2-DECENOYL-COA-bond52" atomRefs="T2-DECENOYL-COA-atom10 T2-DECENOYL-COA-atom59" order="2"/> <bond id="T2-DECENOYL-COA-bond53" atomRefs="T2-DECENOYL-COA-atom9 T2-DECENOYL-COA-atom58" order="2"/> <bond id="T2-DECENOYL-COA-bond54" atomRefs="T2-DECENOYL-COA-atom8 T2-DECENOYL-COA-atom57" order="2"/> <bond id="T2-DECENOYL-COA-bond55" atomRefs="T2-DECENOYL-COA-atom7 T2-DECENOYL-COA-atom46" order="2"/> <bond id="T2-DECENOYL-COA-bond56" atomRefs="T2-DECENOYL-COA-atom6 T2-DECENOYL-COA-atom45" order="2"/> <bond id="T2-DECENOYL-COA-bond57" atomRefs="T2-DECENOYL-COA-atom5 T2-DECENOYL-COA-atom44" order="2"/> <bond id="T2-DECENOYL-COA-bond58" atomRefs="T2-DECENOYL-COA-atom4 T2-DECENOYL-COA-atom47" order="1"/> <bond id="T2-DECENOYL-COA-bond59" atomRefs="T2-DECENOYL-COA-atom3 T2-DECENOYL-COA-atom52" order="1"/> <bond id="T2-DECENOYL-COA-bond60" atomRefs="T2-DECENOYL-COA-atom2 T2-DECENOYL-COA-atom52" order="1"/> <bond id="T2-DECENOYL-COA-bond61" atomRefs="T2-DECENOYL-COA-atom1 T2-DECENOYL-COA-atom21" order="1"/> <formula concise="H 48 P 3 S 1 O 17 N 7 C 31"/> 915.738 CCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC3(OC(N2(C=NC1(C(N)=NC=NC=12)))C(O)C(OP(=O)([O-])[O-])3)
<atom id="RIBOSE-15-BISPHOSPHATE-atom1" elementType="C" x2="28093.0" y2="15399.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom2" elementType="C" x2="30643.0" y2="7508.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom3" elementType="O" x2="23924.0" y2="2704.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom4" elementType="C" x2="17295.0" y2="7508.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom5" elementType="C" x2="19799.0" y2="15399.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom6" elementType="C" x2="9461.0" y2="4927.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom7" elementType="O" x2="38477.0" y2="4922.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom8" elementType="O" x2="14926.0" y2="22056.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom9" elementType="O" x2="32949.0" y2="22069.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom10" elementType="O" x2="7779.0" y2="-3150.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom11" elementType="P" x2="-504.0" y2="-3162.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom12" elementType="O" x2="-8753.0" y2="-3162.0" formalCharge="-1"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom13" elementType="O" x2="-498.0" y2="-11412.0" formalCharge="-1"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom14" elementType="O" x2="-543.0" y2="5087.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom15" elementType="P" x2="46701.0" y2="4904.0"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom16" elementType="O" x2="54951.0" y2="4904.0" formalCharge="-1"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom17" elementType="O" x2="46692.0" y2="-3346.0" formalCharge="-1"/> <atom id="RIBOSE-15-BISPHOSPHATE-atom18" elementType="O" x2="46685.0" y2="13153.0"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond1" atomRefs="RIBOSE-15-BISPHOSPHATE-atom15 RIBOSE-15-BISPHOSPHATE-atom18" order="2"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond2" atomRefs="RIBOSE-15-BISPHOSPHATE-atom15 RIBOSE-15-BISPHOSPHATE-atom17" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond3" atomRefs="RIBOSE-15-BISPHOSPHATE-atom15 RIBOSE-15-BISPHOSPHATE-atom16" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond4" atomRefs="RIBOSE-15-BISPHOSPHATE-atom7 RIBOSE-15-BISPHOSPHATE-atom15" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond5" atomRefs="RIBOSE-15-BISPHOSPHATE-atom11 RIBOSE-15-BISPHOSPHATE-atom14" order="2"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond6" atomRefs="RIBOSE-15-BISPHOSPHATE-atom11 RIBOSE-15-BISPHOSPHATE-atom13" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond7" atomRefs="RIBOSE-15-BISPHOSPHATE-atom11 RIBOSE-15-BISPHOSPHATE-atom12" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond8" atomRefs="RIBOSE-15-BISPHOSPHATE-atom10 RIBOSE-15-BISPHOSPHATE-atom11" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond9" atomRefs="RIBOSE-15-BISPHOSPHATE-atom6 RIBOSE-15-BISPHOSPHATE-atom10" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond10" atomRefs="RIBOSE-15-BISPHOSPHATE-atom1 RIBOSE-15-BISPHOSPHATE-atom9" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond11" atomRefs="RIBOSE-15-BISPHOSPHATE-atom5 RIBOSE-15-BISPHOSPHATE-atom8" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond12" atomRefs="RIBOSE-15-BISPHOSPHATE-atom2 RIBOSE-15-BISPHOSPHATE-atom7" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond13" atomRefs="RIBOSE-15-BISPHOSPHATE-atom4 RIBOSE-15-BISPHOSPHATE-atom6" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond14" atomRefs="RIBOSE-15-BISPHOSPHATE-atom5 RIBOSE-15-BISPHOSPHATE-atom1" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond15" atomRefs="RIBOSE-15-BISPHOSPHATE-atom4 RIBOSE-15-BISPHOSPHATE-atom5" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond16" atomRefs="RIBOSE-15-BISPHOSPHATE-atom3 RIBOSE-15-BISPHOSPHATE-atom4" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond17" atomRefs="RIBOSE-15-BISPHOSPHATE-atom2 RIBOSE-15-BISPHOSPHATE-atom3" order="1"/> <bond id="RIBOSE-15-BISPHOSPHATE-bond18" atomRefs="RIBOSE-15-BISPHOSPHATE-atom1 RIBOSE-15-BISPHOSPHATE-atom2" order="1"/> <formula concise="H 8 P 2 O 11 C 5"/> 306.059 C1(C(C(C(O1)COP([O-])([O-])=O)O)O)OP([O-])([O-])=O
<cml> <molecule id="Acylcholines" title="an acylcholine" formalCharge="1" dictRef="dictAcylcholines"> <atomArray> <atom id="Acylcholines-atom1" elementType="C" x2="7275.0" y2="-1400.0"/> <atom id="Acylcholines-atom2" elementType="C" x2="6062.0" y2="-2100.0"/> <atom id="Acylcholines-atom3" elementType="C" x2="7275.0" y2="0.0"/> <atom id="Acylcholines-atom4" elementType="O" x2="1212.0" y2="-2100.0"/> <atom id="Acylcholines-atom5" elementType="R" x2="0.0" y2="0.0"/> <atom id="Acylcholines-atom6" elementType="C" x2="3637.0" y2="-700.0"/> <atom id="Acylcholines-atom7" elementType="C" x2="4850.0" y2="0.0"/> <atom id="Acylcholines-atom8" elementType="O" x2="2425.0" y2="0.0"/> <atom id="Acylcholines-atom9" elementType="C" x2="1212.0" y2="-700.0"/> <atom id="Acylcholines-atom10" elementType="N" x2="6062.0" y2="-700.0" formalCharge="1"/> </atomArray> <bondArray> <bond id="Acylcholines-bond1" atomRefs="Acylcholines-atom8 Acylcholines-atom9" order="1"/> <bond id="Acylcholines-bond2" atomRefs="Acylcholines-atom7 Acylcholines-atom10" order="1"/> <bond id="Acylcholines-bond3" atomRefs="Acylcholines-atom6 Acylcholines-atom8" order="1"/> <bond id="Acylcholines-bond4" atomRefs="Acylcholines-atom6 Acylcholines-atom7" order="1"/> <bond id="Acylcholines-bond5" atomRefs="Acylcholines-atom5 Acylcholines-atom9" order="1"/> <bond id="Acylcholines-bond6" atomRefs="Acylcholines-atom4 Acylcholines-atom9" order="2"/> <bond id="Acylcholines-bond7" atomRefs="Acylcholines-atom3 Acylcholines-atom10" order="1"/> <bond id="Acylcholines-bond8" atomRefs="Acylcholines-atom2 Acylcholines-atom10" order="1"/> <bond id="Acylcholines-bond9" atomRefs="Acylcholines-atom1 Acylcholines-atom10" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(C[N+](C)(C)C)OC(=O)[R]</string> </molecule> </cml>
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<bond id="3-METHYL-CROTONYL-COA-bond4" atomRefs="3-METHYL-CROTONYL-COA-atom52 3-METHYL-CROTONYL-COA-atom28" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond5" atomRefs="3-METHYL-CROTONYL-COA-atom51 3-METHYL-CROTONYL-COA-atom14" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond6" atomRefs="3-METHYL-CROTONYL-COA-atom51 3-METHYL-CROTONYL-COA-atom53" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond7" atomRefs="3-METHYL-CROTONYL-COA-atom50 3-METHYL-CROTONYL-COA-atom51" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond8" atomRefs="3-METHYL-CROTONYL-COA-atom49 3-METHYL-CROTONYL-COA-atom25" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond9" atomRefs="3-METHYL-CROTONYL-COA-atom48 3-METHYL-CROTONYL-COA-atom25" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond10" atomRefs="3-METHYL-CROTONYL-COA-atom47 3-METHYL-CROTONYL-COA-atom34" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond11" atomRefs="3-METHYL-CROTONYL-COA-atom46 3-METHYL-CROTONYL-COA-atom32" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond12" atomRefs="3-METHYL-CROTONYL-COA-atom45 3-METHYL-CROTONYL-COA-atom15" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond13" atomRefs="3-METHYL-CROTONYL-COA-atom26 3-METHYL-CROTONYL-COA-atom44" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond14" atomRefs="3-METHYL-CROTONYL-COA-atom43 3-METHYL-CROTONYL-COA-atom17" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond15" atomRefs="3-METHYL-CROTONYL-COA-atom42 3-METHYL-CROTONYL-COA-atom10" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond16" atomRefs="3-METHYL-CROTONYL-COA-atom41 3-METHYL-CROTONYL-COA-atom13" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond17" atomRefs="3-METHYL-CROTONYL-COA-atom40 3-METHYL-CROTONYL-COA-atom5" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond18" atomRefs="3-METHYL-CROTONYL-COA-atom39 3-METHYL-CROTONYL-COA-atom49" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond19" atomRefs="3-METHYL-CROTONYL-COA-atom38 3-METHYL-CROTONYL-COA-atom47" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond20" atomRefs="3-METHYL-CROTONYL-COA-atom37 3-METHYL-CROTONYL-COA-atom4" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond21" atomRefs="3-METHYL-CROTONYL-COA-atom44 3-METHYL-CROTONYL-COA-atom36" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond22" atomRefs="3-METHYL-CROTONYL-COA-atom36 3-METHYL-CROTONYL-COA-atom42" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond23" atomRefs="3-METHYL-CROTONYL-COA-atom35 3-METHYL-CROTONYL-COA-atom25" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond24" atomRefs="3-METHYL-CROTONYL-COA-atom34 3-METHYL-CROTONYL-COA-atom37" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond25" atomRefs="3-METHYL-CROTONYL-COA-atom33 3-METHYL-CROTONYL-COA-atom46" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond26" atomRefs="3-METHYL-CROTONYL-COA-atom32 3-METHYL-CROTONYL-COA-atom43" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond27" atomRefs="3-METHYL-CROTONYL-COA-atom31 3-METHYL-CROTONYL-COA-atom29" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond28" atomRefs="3-METHYL-CROTONYL-COA-atom29 3-METHYL-CROTONYL-COA-atom46" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond29" atomRefs="3-METHYL-CROTONYL-COA-atom28 3-METHYL-CROTONYL-COA-atom30" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond30" atomRefs="3-METHYL-CROTONYL-COA-atom27 3-METHYL-CROTONYL-COA-atom15" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond31" atomRefs="3-METHYL-CROTONYL-COA-atom25 3-METHYL-CROTONYL-COA-atom31" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond32" atomRefs="3-METHYL-CROTONYL-COA-atom24 3-METHYL-CROTONYL-COA-atom43" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond33" atomRefs="3-METHYL-CROTONYL-COA-atom36 3-METHYL-CROTONYL-COA-atom23" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond34" atomRefs="3-METHYL-CROTONYL-COA-atom22 3-METHYL-CROTONYL-COA-atom47" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond35" atomRefs="3-METHYL-CROTONYL-COA-atom21 3-METHYL-CROTONYL-COA-atom43" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond36" atomRefs="3-METHYL-CROTONYL-COA-atom20 3-METHYL-CROTONYL-COA-atom46" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond37" atomRefs="3-METHYL-CROTONYL-COA-atom19 3-METHYL-CROTONYL-COA-atom18" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond38" atomRefs="3-METHYL-CROTONYL-COA-atom18 3-METHYL-CROTONYL-COA-atom41" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond39" atomRefs="3-METHYL-CROTONYL-COA-atom17 3-METHYL-CROTONYL-COA-atom50" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond40" atomRefs="3-METHYL-CROTONYL-COA-atom16 3-METHYL-CROTONYL-COA-atom18" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond41" atomRefs="3-METHYL-CROTONYL-COA-atom15 3-METHYL-CROTONYL-COA-atom22" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond42" atomRefs="3-METHYL-CROTONYL-COA-atom14 3-METHYL-CROTONYL-COA-atom1" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond43" atomRefs="3-METHYL-CROTONYL-COA-atom13 3-METHYL-CROTONYL-COA-atom2" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond44" atomRefs="3-METHYL-CROTONYL-COA-atom12 3-METHYL-CROTONYL-COA-atom40" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond45" atomRefs="3-METHYL-CROTONYL-COA-atom23 3-METHYL-CROTONYL-COA-atom12" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond46" atomRefs="3-METHYL-CROTONYL-COA-atom11 3-METHYL-CROTONYL-COA-atom28" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond47" atomRefs="3-METHYL-CROTONYL-COA-atom10 3-METHYL-CROTONYL-COA-atom26" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond48" atomRefs="3-METHYL-CROTONYL-COA-atom9 3-METHYL-CROTONYL-COA-atom3" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond49" atomRefs="3-METHYL-CROTONYL-COA-atom8 3-METHYL-CROTONYL-COA-atom49" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond50" atomRefs="3-METHYL-CROTONYL-COA-atom7 3-METHYL-CROTONYL-COA-atom28" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond51" atomRefs="3-METHYL-CROTONYL-COA-atom6 3-METHYL-CROTONYL-COA-atom8" order="2"/> <bond id="3-METHYL-CROTONYL-COA-bond52" atomRefs="3-METHYL-CROTONYL-COA-atom5 3-METHYL-CROTONYL-COA-atom44" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond53" atomRefs="3-METHYL-CROTONYL-COA-atom4 3-METHYL-CROTONYL-COA-atom16" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond54" atomRefs="3-METHYL-CROTONYL-COA-atom2 3-METHYL-CROTONYL-COA-atom8" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond55" atomRefs="3-METHYL-CROTONYL-COA-atom1 3-METHYL-CROTONYL-COA-atom26" order="1"/> <bond id="3-METHYL-CROTONYL-COA-bond56" atomRefs="3-METHYL-CROTONYL-COA-atom1 3-METHYL-CROTONYL-COA-atom3" order="1"/> <formula concise="H 38 S 1 P 3 O 17 N 7 C 26"/> 845.604 C(NC(CCNC(=O)C(O)C(COP(=O)([O-])OP(=O)([O-])OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])(=O)[O-]))(C)C)=O)CSC(C=C(C)C)=O
<atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom1" elementType="C" x2="7000.0" y2="-1449.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom2" elementType="O" x2="5539.0" y2="-1355.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom3" elementType="O" x2="0.0" y2="-1838.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom4" elementType="O" x2="2652.0" y2="-3629.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom5" elementType="O" x2="6164.0" y2="-4254.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom6" elementType="O" x2="530.0" y2="-824.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom7" elementType="O" x2="1956.0" y2="0.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom8" elementType="O" x2="3382.0" y2="-824.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom9" elementType="O" x2="4738.0" y2="-1720.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom10" elementType="C" x2="530.0" y2="-2474.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom11" elementType="C" x2="3312.0" y2="-4124.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom12" elementType="N" x2="6164.0" y2="-2604.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom13" elementType="O" x2="4738.0" y2="-4184.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom14" elementType="O" x2="1956.0" y2="-2474.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom15" elementType="O" x2="3382.0" y2="-2474.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom16" elementType="C" x2="6164.0" y2="-1779.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom17" elementType="C" x2="5468.0" y2="-3807.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom18" elementType="C" x2="1250.0" y2="-2062.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom19" elementType="C" x2="4042.0" y2="-3748.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom20" elementType="C" x2="1250.0" y2="-1237.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom21" elementType="C" x2="1956.0" y2="-824.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom22" elementType="C" x2="2675.0" y2="-1237.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom23" elementType="C" x2="4738.0" y2="-2546.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom24" elementType="C" x2="2675.0" y2="-2062.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom25" elementType="C" x2="5468.0" y2="-2982.0"/> <atom id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom26" elementType="C" x2="4042.0" y2="-2923.0"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond1" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom23 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom26" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond2" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom23 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom25" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond3" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom22 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom24" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond4" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom21 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom22" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond5" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom20 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom21" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond6" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom19 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom26" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond7" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom18 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom20" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond8" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom17 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom25" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond9" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom26 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom15" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond10" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom24 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom15" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond11" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom14 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom24" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond12" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom14 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom18" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond13" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom13 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom19" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond14" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom13 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom17" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond15" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom12 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom25" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond16" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom12 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom16" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond17" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom19 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom11" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond18" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom18 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom10" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond19" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom23 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom9" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond20" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom22 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom8" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond21" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom21 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom7" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond22" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom20 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom6" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond23" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom17 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom5" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond24" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom4 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom11" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond25" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom3 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom10" order="1"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond26" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom2 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom16" order="2"/> <bond id="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-bond27" atomRefs="BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom1 BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE-atom16" order="1"/> <formula concise="H 25 N 1 O 11 C 14"/> 383.352 CC(=O)NC2(C(O)OC(CO)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)2)
<cml> <molecule id="Long-Chain-Esters" title="a long-chain ester" formalCharge="0" dictRef="dictLong-Chain-Esters"> <atomArray> <atom id="Long-Chain-Esters-atom1" elementType="R" x2="-31234.0" y2="2652.0"/> <atom id="Long-Chain-Esters-atom2" elementType="C" x2="-25268.0" y2="-1473.0"/> <atom id="Long-Chain-Esters-atom3" elementType="O" x2="-18122.0" y2="2652.0"/> <atom id="Long-Chain-Esters-atom4" elementType="C" x2="-10978.0" y2="-1473.0"/> <atom id="Long-Chain-Esters-atom5" elementType="R" x2="-3832.0" y2="2652.0"/> <atom id="Long-Chain-Esters-atom6" elementType="O" x2="-10978.0" y2="-9724.0"/> </atomArray> <bondArray> <bond id="Long-Chain-Esters-bond1" atomRefs="Long-Chain-Esters-atom1 Long-Chain-Esters-atom2" order="1"/> <bond id="Long-Chain-Esters-bond2" atomRefs="Long-Chain-Esters-atom2 Long-Chain-Esters-atom3" order="1"/> <bond id="Long-Chain-Esters-bond3" atomRefs="Long-Chain-Esters-atom3 Long-Chain-Esters-atom4" order="1"/> <bond id="Long-Chain-Esters-bond4" atomRefs="Long-Chain-Esters-atom4 Long-Chain-Esters-atom5" order="1"/> <bond id="Long-Chain-Esters-bond5" atomRefs="Long-Chain-Esters-atom4 Long-Chain-Esters-atom6" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OC(=O)[R])[R]</string> </molecule> </cml>
<cml> <molecule id="CPD-8528" title="peptidyl 2-hydroxyglycine" formalCharge="0" dictRef="dictCPD-8528"> <atomArray> <atom id="CPD-8528-atom1" elementType="C" x2="-15000.0" y2="-4062.0"/> <atom id="CPD-8528-atom2" elementType="C" x2="-711.0" y2="-4062.0"/> <atom id="CPD-8528-atom3" elementType="C" x2="-22145.0" y2="-8187.0"/> <atom id="CPD-8528-atom4" elementType="O" x2="-15000.0" y2="4188.0"/> <atom id="CPD-8528-atom5" elementType="O" x2="-22145.0" y2="-16437.0"/> <atom id="CPD-8528-atom6" elementType="H" x2="-29289.0" y2="4188.0"/> <atom id="CPD-8528-atom7" elementType="H" x2="-7855.0" y2="-16437.0"/> <atom id="CPD-8528-atom8" elementType="R1" x2="-36434.0" y2="-8187.0"/> <atom id="CPD-8528-atom9" elementType="R2" x2="6434.0" y2="-8187.0"/> <atom id="CPD-8528-atom10" elementType="N" x2="-29289.0" y2="-4062.0"/> <atom id="CPD-8528-atom11" elementType="N" x2="-7855.0" y2="-8187.0"/> <atom id="CPD-8528-atom12" elementType="O" x2="-711.0" y2="4188.0"/> </atomArray> <bondArray> <bond id="CPD-8528-bond1" atomRefs="CPD-8528-atom10 CPD-8528-atom6" order="1"/> <bond id="CPD-8528-bond2" atomRefs="CPD-8528-atom10 CPD-8528-atom8" order="1"/> <bond id="CPD-8528-bond3" atomRefs="CPD-8528-atom5 CPD-8528-atom3" order="2"/> <bond id="CPD-8528-bond4" atomRefs="CPD-8528-atom3 CPD-8528-atom10" order="1"/> <bond id="CPD-8528-bond5" atomRefs="CPD-8528-atom2 CPD-8528-atom9" order="1"/> <bond id="CPD-8528-bond6" atomRefs="CPD-8528-atom2 CPD-8528-atom12" order="2"/> <bond id="CPD-8528-bond7" atomRefs="CPD-8528-atom11 CPD-8528-atom2" order="1"/> <bond id="CPD-8528-bond8" atomRefs="CPD-8528-atom11 CPD-8528-atom7" order="1"/> <bond id="CPD-8528-bond9" atomRefs="CPD-8528-atom1 CPD-8528-atom3" order="1"/> <bond id="CPD-8528-bond10" atomRefs="CPD-8528-atom1 CPD-8528-atom11" order="1"/> <bond id="CPD-8528-bond11" atomRefs="CPD-8528-atom1 CPD-8528-atom4" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)([NH]C(=O)[R2])C([NH][R1])=O</string> </molecule> </cml>
<atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom1" elementType="C" x2="8851.0" y2="-2803.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom2" elementType="C" x2="7789.0" y2="-1847.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom3" elementType="C" x2="2143.0" y2="-2062.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom4" elementType="C" x2="4287.0" y2="-3300.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom5" elementType="O" x2="0.0" y2="0.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom6" elementType="C" x2="7492.0" y2="-3245.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom7" elementType="C" x2="3572.0" y2="-412.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom8" elementType="C" x2="6685.0" y2="-3073.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom9" elementType="C" x2="2858.0" y2="0.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom10" elementType="C" x2="6133.0" y2="-3686.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom11" elementType="C" x2="714.0" y2="-1238.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom12" elementType="C" x2="5071.0" y2="-1395.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom13" elementType="C" x2="5556.0" y2="-2062.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom14" elementType="C" x2="2858.0" y2="-2475.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom15" elementType="C" x2="1429.0" y2="-1650.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom16" elementType="C" x2="3572.0" y2="-2888.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom17" elementType="C" x2="1429.0" y2="0.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom18" elementType="C" x2="8044.0" y2="-2632.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom19" elementType="C" x2="3572.0" y2="-1238.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom20" elementType="C" x2="714.0" y2="-412.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom21" elementType="C" x2="5327.0" y2="-3514.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom22" elementType="C" x2="2143.0" y2="-412.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom23" elementType="C" x2="4287.0" y2="-1650.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom24" elementType="C" x2="2858.0" y2="-1650.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom25" elementType="C" x2="5071.0" y2="-2730.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom26" elementType="C" x2="2143.0" y2="-1238.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom27" elementType="C" x2="4287.0" y2="-2475.0"/> <atom id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom28" elementType="C" x2="4775.0" y2="-4127.0"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond1" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom25 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom27" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond2" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom24 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom26" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond3" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom23 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom27" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond4" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom22 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom26" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond5" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom21 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom25" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond6" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom19 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom24" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond7" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom19 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom23" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond8" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom17 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom22" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond9" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom17 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom20" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond10" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom16 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom27" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond11" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom15 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom26" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond12" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom14 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom24" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond13" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom14 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom16" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond14" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom13 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom25" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond15" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom12 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom23" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond16" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom12 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom13" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond17" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom11 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom20" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond18" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom11 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom15" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond19" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom10 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom21" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond20" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom9 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom22" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond21" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom8 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom10" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond22" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom7 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom19" order="2"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond23" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom7 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom9" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond24" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom6 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom18" order="2"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond25" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom6 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom8" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond26" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom20 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom5" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond27" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom27 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom4" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond28" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom26 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom3" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond29" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom2 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom18" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond30" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom1 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom18" order="1"/> <bond id="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-bond31" atomRefs="5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom21 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL-atom28" order="1"/> <formula concise="H 44 O 1 C 27"/> 384.644 CC(C)=CCCC(C)C3(CCC2(C4(=CCC1(CC(O)CCC(C)1C(CCC(C)23)4))))
<cml> <molecule id="L-1-PHOSPHATIDYL-ETHANOLAMINE" title="an L-1-phosphatidyl-ethanolamine" formalCharge="0" dictRef="dictL-1-PHOSPHATIDYL-ETHANOLAMINE"> <atomArray> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom1" elementType="O" x2="1900.0" y2="-29546.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom2" elementType="O" x2="10674.0" y2="-37874.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom3" elementType="C" x2="-19812.0" y2="-25531.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom4" elementType="P" x2="10674.0" y2="-29546.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom5" elementType="C" x2="27627.0" y2="-33859.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom6" elementType="C" x2="34616.0" y2="-29694.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom7" elementType="C" x2="-18028.0" y2="-41145.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom8" elementType="O" x2="-12674.0" y2="-36982.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom9" elementType="O" x2="-27248.0" y2="-29546.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom10" elementType="O" x2="10674.0" y2="-21218.0" formalCharge="-1"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom11" elementType="O" x2="18406.0" y2="-29546.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom12" elementType="R1" x2="-41673.0" y2="-29546.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom13" elementType="C" x2="-34386.0" y2="-25531.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom14" elementType="O" x2="-34386.0" y2="-17203.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom15" elementType="O" x2="-26356.0" y2="-41145.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom16" elementType="C" x2="-12674.0" y2="-29546.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom17" elementType="R2" x2="-11187.0" y2="-45756.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom18" elementType="C" x2="-5388.0" y2="-25531.0"/> <atom id="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom19" elementType="N" x2="34616.0" y2="-21367.0" formalCharge="1"/> </atomArray> <bondArray> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond1" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom6 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom19" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond2" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom18 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom1" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond3" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom17 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom7" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond4" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom16 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom18" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond5" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom15 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom7" order="2"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond6" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom14 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom13" order="2"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond7" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom13 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom9" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond8" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom12 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom13" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond9" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom11 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom4" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond10" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom10 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom4" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond11" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom9 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom3" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond12" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom16 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom8" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond13" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom7 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom8" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond14" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom6 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom5" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond15" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom5 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom11" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond16" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom3 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom16" order="1"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond17" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom2 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom4" order="2"/> <bond id="L-1-PHOSPHATIDYL-ETHANOLAMINE-bond18" atomRefs="L-1-PHOSPHATIDYL-ETHANOLAMINE-atom1 L-1-PHOSPHATIDYL-ETHANOLAMINE-atom4" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(OCC(COC([R1])=O)OC(=O)[R2])(=O)[O-])C[N+]</string> </molecule> </cml>
<atom id="P-NITROPHENOL-atom1" elementType="O" x2="2450.0" y2="0.0"/> <atom id="P-NITROPHENOL-atom2" elementType="O" x2="140750.0" y2="-4540.0"/> <atom id="P-NITROPHENOL-atom3" elementType="O" x2="70530.0" y2="-374570.0" formalCharge="-1"/> <atom id="P-NITROPHENOL-atom4" elementType="C" x2="142420.0" y2="-252000.0"/> <atom id="P-NITROPHENOL-atom5" elementType="C" x2="0.0" y2="-252000.0"/> <atom id="P-NITROPHENOL-atom6" elementType="C" x2="142420.0" y2="-169400.0"/> <atom id="P-NITROPHENOL-atom7" elementType="C" x2="0.0" y2="-169400.0"/> <atom id="P-NITROPHENOL-atom8" elementType="C" x2="70760.0" y2="-292880.0"/> <atom id="P-NITROPHENOL-atom9" elementType="C" x2="70760.0" y2="-127640.0"/> <atom id="P-NITROPHENOL-atom10" elementType="N" x2="70530.0" y2="-45930.0"/> <bond id="P-NITROPHENOL-bond1" atomRefs="P-NITROPHENOL-atom9 P-NITROPHENOL-atom10" order="1"/> <bond id="P-NITROPHENOL-bond2" atomRefs="P-NITROPHENOL-atom9 P-NITROPHENOL-atom7" order="1"/> <bond id="P-NITROPHENOL-bond3" atomRefs="P-NITROPHENOL-atom6 P-NITROPHENOL-atom9" order="2"/> <bond id="P-NITROPHENOL-bond4" atomRefs="P-NITROPHENOL-atom5 P-NITROPHENOL-atom8" order="1"/> <bond id="P-NITROPHENOL-bond5" atomRefs="P-NITROPHENOL-atom7 P-NITROPHENOL-atom5" order="2"/> <bond id="P-NITROPHENOL-bond6" atomRefs="P-NITROPHENOL-atom8 P-NITROPHENOL-atom4" order="2"/> <bond id="P-NITROPHENOL-bond7" atomRefs="P-NITROPHENOL-atom4 P-NITROPHENOL-atom6" order="1"/> <bond id="P-NITROPHENOL-bond8" atomRefs="P-NITROPHENOL-atom3 P-NITROPHENOL-atom8" order="1"/> <bond id="P-NITROPHENOL-bond9" atomRefs="P-NITROPHENOL-atom2 P-NITROPHENOL-atom10" order="2"/> <bond id="P-NITROPHENOL-bond10" atomRefs="P-NITROPHENOL-atom1 P-NITROPHENOL-atom10" order="2"/> <formula concise="H 4 N 1 C 6 O 3"/> 139.11 C1(C=C(C=CC([O-])=1)N(=O)=O)
<atom id="EHNA-atom1" elementType="C" x2="33250.0" y2="30983.0"/> <atom id="EHNA-atom2" elementType="C" x2="30701.0" y2="23136.0"/> <atom id="EHNA-atom3" elementType="C" x2="22631.0" y2="21421.0"/> <atom id="EHNA-atom4" elementType="C" x2="20082.0" y2="13576.0"/> <atom id="EHNA-atom5" elementType="C" x2="12013.0" y2="11861.0"/> <atom id="EHNA-atom6" elementType="C" x2="9464.0" y2="4014.0"/> <atom id="EHNA-atom7" elementType="C" x2="1394.0" y2="2299.0"/> <atom id="EHNA-atom8" elementType="C" x2="-4126.0" y2="8430.0"/> <atom id="EHNA-atom9" elementType="C" x2="-12196.0" y2="6715.0"/> <atom id="EHNA-atom10" elementType="O" x2="-1577.0" y2="16276.0"/> <atom id="EHNA-atom11" elementType="N" x2="-1155.0" y2="-5547.0"/> <atom id="EHNA-atom12" elementType="C" x2="3694.0" y2="-12221.0"/> <atom id="EHNA-atom13" elementType="N" x2="-1155.0" y2="-18896.0"/> <atom id="EHNA-atom14" elementType="C" x2="-9002.0" y2="-16346.0"/> <atom id="EHNA-atom15" elementType="C" x2="-9002.0" y2="-8096.0"/> <atom id="EHNA-atom16" elementType="N" x2="-16146.0" y2="-3971.0"/> <atom id="EHNA-atom17" elementType="C" x2="-23290.0" y2="-8096.0"/> <atom id="EHNA-atom18" elementType="N" x2="-23290.0" y2="-16346.0"/> <atom id="EHNA-atom19" elementType="C" x2="-16146.0" y2="-20470.0"/> <atom id="EHNA-atom20" elementType="N" x2="-16146.0" y2="-28720.0"/> <bond id="EHNA-bond1" atomRefs="EHNA-atom19 EHNA-atom20" order="1"/> <bond id="EHNA-bond2" atomRefs="EHNA-atom19 EHNA-atom14" order="1"/> <bond id="EHNA-bond3" atomRefs="EHNA-atom18 EHNA-atom19" order="2"/> <bond id="EHNA-bond4" atomRefs="EHNA-atom17 EHNA-atom18" order="1"/> <bond id="EHNA-bond5" atomRefs="EHNA-atom16 EHNA-atom17" order="2"/> <bond id="EHNA-bond6" atomRefs="EHNA-atom15 EHNA-atom16" order="1"/> <bond id="EHNA-bond7" atomRefs="EHNA-atom11 EHNA-atom15" order="1"/> <bond id="EHNA-bond8" atomRefs="EHNA-atom14 EHNA-atom15" order="2"/> <bond id="EHNA-bond9" atomRefs="EHNA-atom14 EHNA-atom13" order="1"/> <bond id="EHNA-bond10" atomRefs="EHNA-atom13 EHNA-atom12" order="2"/> <bond id="EHNA-bond11" atomRefs="EHNA-atom12 EHNA-atom11" order="1"/> <bond id="EHNA-bond12" atomRefs="EHNA-atom7 EHNA-atom11" order="1"/> <bond id="EHNA-bond13" atomRefs="EHNA-atom8 EHNA-atom10" order="1"/> <bond id="EHNA-bond14" atomRefs="EHNA-atom8 EHNA-atom9" order="1"/> <bond id="EHNA-bond15" atomRefs="EHNA-atom7 EHNA-atom8" order="1"/> <bond id="EHNA-bond16" atomRefs="EHNA-atom6 EHNA-atom7" order="1"/> <bond id="EHNA-bond17" atomRefs="EHNA-atom5 EHNA-atom6" order="1"/> <bond id="EHNA-bond18" atomRefs="EHNA-atom4 EHNA-atom5" order="1"/> <bond id="EHNA-bond19" atomRefs="EHNA-atom3 EHNA-atom4" order="1"/> <bond id="EHNA-bond20" atomRefs="EHNA-atom2 EHNA-atom3" order="1"/> <bond id="EHNA-bond21" atomRefs="EHNA-atom1 EHNA-atom2" order="1"/> <formula concise="H 23 N 5 O 1 C 14"/> 277.369 CCCCCCC(C(C)O)N1(C=NC2(=C1N=CN=C2N))
<cml> <molecule id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT" title="N-acetyl-galactosaminyl-(1,3)-D-galactosyl-(1,4)-D-galactosyl-(1,4)-D-glucosylceramide" formalCharge="0" dictRef="dictN-ACETYL-D-GALACTOSAMINYL-13-D-GALACT"> <atomArray> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom1" elementType="C" x2="39302.0" y2="-14944.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom2" elementType="C" x2="8646.0" y2="-1917.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom3" elementType="O" x2="7324.0" y2="0.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom4" elementType="O" x2="21335.0" y2="-18778.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom5" elementType="O" x2="0.0" y2="-3940.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom6" elementType="O" x2="2416.0" y2="-8228.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom7" elementType="O" x2="11792.0" y2="-14021.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom8" elementType="O" x2="7118.0" y2="-10970.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom9" elementType="O" x2="21140.0" y2="-13013.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom10" elementType="O" x2="1211.0" y2="-1898.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom11" elementType="O" x2="17950.0" y2="-12397.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom12" elementType="O" x2="13304.0" y2="-9263.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom13" elementType="O" x2="3653.0" y2="-527.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom14" elementType="O" x2="15542.0" y2="-10831.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom15" elementType="O" x2="10868.0" y2="-7695.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom16" elementType="O" x2="3621.0" y2="-6157.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom17" elementType="O" x2="8462.0" y2="-6157.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom18" elementType="R" x2="22538.0" y2="-16708.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom19" elementType="C" x2="23545.0" y2="-14467.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom20" elementType="C" x2="22342.0" y2="-15196.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom21" elementType="C" x2="38072.0" y2="-14244.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom22" elementType="C" x2="24750.0" y2="-15196.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom23" elementType="C" x2="1177.0" y2="-4698.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom24" elementType="C" x2="3621.0" y2="-8956.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom25" elementType="C" x2="12939.0" y2="-14832.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom26" elementType="C" x2="8293.0" y2="-11754.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom27" elementType="C" x2="36866.0" y2="-14972.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom28" elementType="C" x2="25953.0" y2="-14467.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom29" elementType="C" x2="35636.0" y2="-14300.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom30" elementType="C" x2="27184.0" y2="-15140.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom31" elementType="C" x2="34461.0" y2="-15000.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom32" elementType="C" x2="28389.0" y2="-14440.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom33" elementType="C" x2="33230.0" y2="-14328.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom34" elementType="C" x2="29592.0" y2="-15112.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom35" elementType="C" x2="32025.0" y2="-15028.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom36" elementType="C" x2="30794.0" y2="-14356.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom37" elementType="C" x2="18901.0" y2="-14497.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom38" elementType="N" x2="20104.0" y2="-16736.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom39" elementType="N" x2="6060.0" y2="-1957.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom40" elementType="O" x2="17724.0" y2="-15223.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom41" elementType="O" x2="6027.0" y2="-8956.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom42" elementType="O" x2="15347.0" y2="-15000.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom43" elementType="O" x2="10701.0" y2="-11894.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom44" elementType="O" x2="3602.0" y2="-4727.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom45" elementType="O" x2="13136.0" y2="-12034.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom46" elementType="O" x2="8462.0" y2="-8956.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom47" elementType="O" x2="6027.0" y2="-4757.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom48" elementType="C" x2="7345.0" y2="-1400.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom49" elementType="C" x2="21335.0" y2="-17380.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom50" elementType="C" x2="21140.0" y2="-14440.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom51" elementType="C" x2="2415.0" y2="-2613.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom52" elementType="C" x2="16605.0" y2="-12985.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom53" elementType="C" x2="11959.0" y2="-9879.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom54" elementType="C" x2="3636.0" y2="-1927.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom55" elementType="C" x2="15542.0" y2="-12201.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom56" elementType="C" x2="10868.0" y2="-9095.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom57" elementType="C" x2="4824.0" y2="-6857.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom58" elementType="C" x2="7258.0" y2="-6857.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom59" elementType="C" x2="20104.0" y2="-15335.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom60" elementType="C" x2="2398.0" y2="-4013.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom61" elementType="C" x2="4824.0" y2="-8256.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom62" elementType="C" x2="14200.0" y2="-14244.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom63" elementType="C" x2="9554.0" y2="-11110.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom64" elementType="C" x2="16605.0" y2="-14412.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom65" elementType="C" x2="11959.0" y2="-11278.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom66" elementType="C" x2="7258.0" y2="-8256.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom67" elementType="C" x2="4823.0" y2="-4042.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom68" elementType="C" x2="4840.0" y2="-2642.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom69" elementType="C" x2="6027.0" y2="-6157.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom70" elementType="C" x2="14200.0" y2="-12818.0"/> <atom id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom71" elementType="C" x2="9554.0" y2="-9740.0"/> </atomArray> <bondArray> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond1" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom67 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom68" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond2" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom63 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom71" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond3" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom62 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom70" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond4" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom58 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom69" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond5" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom58 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom66" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond6" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom57 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom69" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond7" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom57 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom61" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond8" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom56 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom71" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond9" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom55 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom70" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond10" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom54 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom68" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond11" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom53 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom65" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond12" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom53 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom56" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond13" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom52 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom64" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond14" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom52 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom55" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond15" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom51 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom60" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond16" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom51 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom54" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond17" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom50 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom59" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond18" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom69 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom47" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond19" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom67 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom47" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond20" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom71 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom46" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond21" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom66 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atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom43 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom63" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond28" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom42 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom64" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond29" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom42 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom62" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond30" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom41 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom66" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond31" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom41 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom61" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond32" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom64 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom40" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond33" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom68 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom39" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond34" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom39 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom48" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond35" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom59 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom38" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond36" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom38 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom49" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond37" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom37 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom59" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond38" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom37 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom40" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond39" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom35 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom36" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond40" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom34 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom36" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond41" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom33 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom35" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond42" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom32 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom34" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond43" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom31 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom33" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond44" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom30 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom32" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond45" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom29 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom31" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond46" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom28 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom30" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond47" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom27 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom29" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond48" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom63 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom26" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond49" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom62 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom25" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond50" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom61 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom24" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond51" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom60 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom23" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond52" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom22 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom28" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond53" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom21 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom27" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond54" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom20 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom50" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond55" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom19 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom22" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond56" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom19 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom20" order="2"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond57" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom18 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom49" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond58" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom58 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom17" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond59" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom57 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom16" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond60" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom56 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom15" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond61" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom55 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom14" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond62" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom54 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom13" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond63" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom53 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom12" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond64" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom52 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom11" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond65" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom51 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom10" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond66" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom50 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom9" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond67" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom8 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atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom2 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom48" order="1"/> <bond id="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-bond74" atomRefs="N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom1 N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CCCCCCCCCCCCCC=CC(O)C(COC4(OC(CO)C(OC3(OC(CO)C(OC2(OC(CO)C(O)C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C(O)2))C(O)C(O)3))C(O)C(O)4))NC(=O)[R]</string> </molecule> </cml>
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atomRefs="5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-atom4 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-atom7" order="1"/> <bond id="5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-bond18" atomRefs="5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-atom3 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-atom12" order="1"/> <bond id="5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-bond19" atomRefs="5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-atom2 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-atom6" order="1"/> <bond id="5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-bond20" atomRefs="5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-atom1 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE-atom11" order="1"/> <formula concise="H 15 N 3 O 8 P 1 C 8"/> 312.196 C(NCC(NC1(C(C(C(COP([O-])(=O)[O-])O1)O)O))=[N+])=O
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id="Protein-phospho-fructosamines-bond5" atomRefs="Protein-phospho-fructosamines-atom5 Protein-phospho-fructosamines-atom6" order="1"/> <bond id="Protein-phospho-fructosamines-bond6" atomRefs="Protein-phospho-fructosamines-atom6 Protein-phospho-fructosamines-atom7" order="1"/> <bond id="Protein-phospho-fructosamines-bond7" atomRefs="Protein-phospho-fructosamines-atom7 Protein-phospho-fructosamines-atom8" order="1"/> <bond id="Protein-phospho-fructosamines-bond8" atomRefs="Protein-phospho-fructosamines-atom8 Protein-phospho-fructosamines-atom9" order="1"/> <bond id="Protein-phospho-fructosamines-bond9" atomRefs="Protein-phospho-fructosamines-atom9 Protein-phospho-fructosamines-atom10" order="1"/> <bond id="Protein-phospho-fructosamines-bond10" atomRefs="Protein-phospho-fructosamines-atom10 Protein-phospho-fructosamines-atom11" order="1"/> <bond id="Protein-phospho-fructosamines-bond11" atomRefs="Protein-phospho-fructosamines-atom11 Protein-phospho-fructosamines-atom12" order="1"/> <bond id="Protein-phospho-fructosamines-bond12" atomRefs="Protein-phospho-fructosamines-atom12 Protein-phospho-fructosamines-atom13" order="1"/> <bond id="Protein-phospho-fructosamines-bond13" atomRefs="Protein-phospho-fructosamines-atom13 Protein-phospho-fructosamines-atom14" order="1"/> <bond id="Protein-phospho-fructosamines-bond14" atomRefs="Protein-phospho-fructosamines-atom14 Protein-phospho-fructosamines-atom15" order="2"/> <bond id="Protein-phospho-fructosamines-bond15" atomRefs="Protein-phospho-fructosamines-atom14 Protein-phospho-fructosamines-atom16" order="1"/> <bond id="Protein-phospho-fructosamines-bond16" atomRefs="Protein-phospho-fructosamines-atom3 Protein-phospho-fructosamines-atom17" order="1"/> <bond id="Protein-phospho-fructosamines-bond17" atomRefs="Protein-phospho-fructosamines-atom4 Protein-phospho-fructosamines-atom18" order="1"/> <bond id="Protein-phospho-fructosamines-bond18" atomRefs="Protein-phospho-fructosamines-atom5 Protein-phospho-fructosamines-atom19" order="1"/> <bond id="Protein-phospho-fructosamines-bond19" atomRefs="Protein-phospho-fructosamines-atom6 Protein-phospho-fructosamines-atom20" order="2"/> <bond id="Protein-phospho-fructosamines-bond20" atomRefs="Protein-phospho-fructosamines-atom13 Protein-phospho-fructosamines-atom21" order="1"/> <bond id="Protein-phospho-fructosamines-bond21" atomRefs="Protein-phospho-fructosamines-atom21 Protein-phospho-fructosamines-atom22" order="1"/> <bond id="Protein-phospho-fructosamines-bond22" atomRefs="Protein-phospho-fructosamines-atom19 Protein-phospho-fructosamines-atom23" order="1"/> <bond id="Protein-phospho-fructosamines-bond23" atomRefs="Protein-phospho-fructosamines-atom23 Protein-phospho-fructosamines-atom24" order="2"/> <bond id="Protein-phospho-fructosamines-bond24" atomRefs="Protein-phospho-fructosamines-atom23 Protein-phospho-fructosamines-atom25" order="1"/> <bond id="Protein-phospho-fructosamines-bond25" atomRefs="Protein-phospho-fructosamines-atom23 Protein-phospho-fructosamines-atom26" order="1"/> <formula concise=""/> C([N+]CCCCC(N[a protein])C([a protein])=O)C(=O)C(OP([O-])([O-])=O)C(O)C(O)CO
<cml> <molecule id="METHIONYL-PEPTIDE" title="methionyl peptide" formalCharge="0" dictRef="dictMETHIONYL-PEPTIDE"> <atomArray> <atom id="METHIONYL-PEPTIDE-atom1" elementType="C" x2="0.0" y2="-8250000.0"/> <atom id="METHIONYL-PEPTIDE-atom2" elementType="N" x2="2.8579e+7" y2="0.0"/> <atom id="METHIONYL-PEPTIDE-atom3" elementType="O" x2="1.00026e+8" y2="-1000.0"/> <atom id="METHIONYL-PEPTIDE-atom4" elementType="O" x2="3.5723e+7" y2="-2.0625e+7"/> <atom id="METHIONYL-PEPTIDE-atom5" elementType="O" x2="7.8591e+7" y2="-2.0625998e+7"/> <atom id="METHIONYL-PEPTIDE-atom6" elementType="O" x2="5.7158e+7" y2="-1000.0"/> <atom id="METHIONYL-PEPTIDE-atom7" elementType="O" x2="1.0717e+8" y2="-1.2376e+7"/> <atom id="METHIONYL-PEPTIDE-atom8" elementType="R" x2="9.2881e+7" y2="-2.0625998e+7"/> <atom id="METHIONYL-PEPTIDE-atom9" elementType="R" x2="5.0013e+7" y2="-2.0625998e+7"/> <atom id="METHIONYL-PEPTIDE-atom10" elementType="R" x2="7.1447e+7" y2="-1000.0"/> <atom id="METHIONYL-PEPTIDE-atom11" elementType="C" x2="1.4289e+7" y2="-8250000.0"/> <atom id="METHIONYL-PEPTIDE-atom12" elementType="C" x2="2.1434e+7" y2="-1.2375e+7"/> <atom id="METHIONYL-PEPTIDE-atom13" elementType="N" x2="8.5736e+7" y2="-8251000.0"/> <atom id="METHIONYL-PEPTIDE-atom14" elementType="N" x2="4.2868e+7" y2="-8250000.0"/> <atom id="METHIONYL-PEPTIDE-atom15" elementType="N" x2="6.4302e+7" y2="-1.2376e+7"/> <atom id="METHIONYL-PEPTIDE-atom16" elementType="S" x2="7145000.0" y2="-1.2375e+7"/> <atom id="METHIONYL-PEPTIDE-atom17" elementType="C" x2="1.00026e+8" y2="-8251000.0"/> <atom id="METHIONYL-PEPTIDE-atom18" elementType="C" x2="3.5723e+7" y2="-1.2375e+7"/> <atom id="METHIONYL-PEPTIDE-atom19" elementType="C" x2="7.8592e+7" y2="-1.2376e+7"/> <atom id="METHIONYL-PEPTIDE-atom20" elementType="C" x2="5.7158e+7" y2="-8251000.0"/> <atom id="METHIONYL-PEPTIDE-atom21" elementType="C" x2="2.8579e+7" y2="-8250000.0"/> <atom id="METHIONYL-PEPTIDE-atom22" elementType="C" x2="9.2881e+7" y2="-1.2376e+7"/> <atom id="METHIONYL-PEPTIDE-atom23" elementType="C" x2="5.0013e+7" y2="-1.2376e+7"/> <atom id="METHIONYL-PEPTIDE-atom24" elementType="C" x2="7.1447e+7" y2="-8251000.0"/> </atomArray> <bondArray> <bond id="METHIONYL-PEPTIDE-bond1" atomRefs="METHIONYL-PEPTIDE-atom20 METHIONYL-PEPTIDE-atom23" order="1"/> <bond id="METHIONYL-PEPTIDE-bond2" atomRefs="METHIONYL-PEPTIDE-atom19 METHIONYL-PEPTIDE-atom24" order="1"/> <bond id="METHIONYL-PEPTIDE-bond3" atomRefs="METHIONYL-PEPTIDE-atom18 METHIONYL-PEPTIDE-atom21" order="1"/> <bond id="METHIONYL-PEPTIDE-bond4" atomRefs="METHIONYL-PEPTIDE-atom17 METHIONYL-PEPTIDE-atom22" order="1"/> <bond id="METHIONYL-PEPTIDE-bond5" atomRefs="METHIONYL-PEPTIDE-atom15 METHIONYL-PEPTIDE-atom24" order="1"/> <bond id="METHIONYL-PEPTIDE-bond6" atomRefs="METHIONYL-PEPTIDE-atom15 METHIONYL-PEPTIDE-atom20" order="1"/> <bond id="METHIONYL-PEPTIDE-bond7" atomRefs="METHIONYL-PEPTIDE-atom14 METHIONYL-PEPTIDE-atom23" order="1"/> <bond id="METHIONYL-PEPTIDE-bond8" atomRefs="METHIONYL-PEPTIDE-atom14 METHIONYL-PEPTIDE-atom18" order="1"/> <bond id="METHIONYL-PEPTIDE-bond9" atomRefs="METHIONYL-PEPTIDE-atom13 METHIONYL-PEPTIDE-atom22" order="1"/> <bond id="METHIONYL-PEPTIDE-bond10" atomRefs="METHIONYL-PEPTIDE-atom13 METHIONYL-PEPTIDE-atom19" order="1"/> <bond id="METHIONYL-PEPTIDE-bond11" atomRefs="METHIONYL-PEPTIDE-atom12 METHIONYL-PEPTIDE-atom21" order="1"/> <bond id="METHIONYL-PEPTIDE-bond12" atomRefs="METHIONYL-PEPTIDE-atom11 METHIONYL-PEPTIDE-atom16" order="1"/> <bond id="METHIONYL-PEPTIDE-bond13" atomRefs="METHIONYL-PEPTIDE-atom11 METHIONYL-PEPTIDE-atom12" order="1"/> <bond id="METHIONYL-PEPTIDE-bond14" atomRefs="METHIONYL-PEPTIDE-atom10 METHIONYL-PEPTIDE-atom24" order="1"/> <bond id="METHIONYL-PEPTIDE-bond15" atomRefs="METHIONYL-PEPTIDE-atom23 METHIONYL-PEPTIDE-atom9" order="1"/> <bond id="METHIONYL-PEPTIDE-bond16" atomRefs="METHIONYL-PEPTIDE-atom22 METHIONYL-PEPTIDE-atom8" order="1"/> <bond id="METHIONYL-PEPTIDE-bond17" atomRefs="METHIONYL-PEPTIDE-atom7 METHIONYL-PEPTIDE-atom17" order="1"/> <bond id="METHIONYL-PEPTIDE-bond18" atomRefs="METHIONYL-PEPTIDE-atom6 METHIONYL-PEPTIDE-atom20" order="2"/> <bond id="METHIONYL-PEPTIDE-bond19" atomRefs="METHIONYL-PEPTIDE-atom5 METHIONYL-PEPTIDE-atom19" order="2"/> <bond id="METHIONYL-PEPTIDE-bond20" atomRefs="METHIONYL-PEPTIDE-atom4 METHIONYL-PEPTIDE-atom18" order="2"/> <bond id="METHIONYL-PEPTIDE-bond21" atomRefs="METHIONYL-PEPTIDE-atom3 METHIONYL-PEPTIDE-atom17" order="2"/> <bond id="METHIONYL-PEPTIDE-bond22" atomRefs="METHIONYL-PEPTIDE-atom2 METHIONYL-PEPTIDE-atom21" order="1"/> <bond id="METHIONYL-PEPTIDE-bond23" atomRefs="METHIONYL-PEPTIDE-atom1 METHIONYL-PEPTIDE-atom16" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(CC(N)C(=O)NC([R])C(=O)NC([R])C(=O)NC([R])C(=O)O)SC</string> </molecule> </cml>
<atom id="O-ACETYLCARNITINE-atom1" elementType="O" x2="11093.0" y2="-15575.0"/> <atom id="O-ACETYLCARNITINE-atom2" elementType="C" x2="-24496.0" y2="-4288.0"/> <atom id="O-ACETYLCARNITINE-atom3" elementType="C" x2="3832.0" y2="-3857.0"/> <atom id="O-ACETYLCARNITINE-atom4" elementType="O" x2="-3287.0" y2="-15431.0"/> <atom id="O-ACETYLCARNITINE-atom5" elementType="N" x2="-17953.0" y2="-8027.0" formalCharge="1"/> <atom id="O-ACETYLCARNITINE-atom6" elementType="C" x2="11093.0" y2="-8027.0"/> <atom id="O-ACETYLCARNITINE-atom7" elementType="C" x2="-10619.0" y2="-3857.0"/> <atom id="O-ACETYLCARNITINE-atom8" elementType="O" x2="17635.0" y2="-4288.0" formalCharge="-1"/> <atom id="O-ACETYLCARNITINE-atom9" elementType="C" x2="-3287.0" y2="-8027.0"/> <atom id="O-ACETYLCARNITINE-atom10" elementType="C" x2="-17953.0" y2="-478.0"/> <atom id="O-ACETYLCARNITINE-atom11" elementType="C" x2="-17953.0" y2="-15575.0"/> <atom id="O-ACETYLCARNITINE-atom12" elementType="C" x2="1580.0" y2="-22093.0"/> <atom id="O-ACETYLCARNITINE-atom13" elementType="O" x2="-1756.0" y2="-29639.0"/> <atom id="O-ACETYLCARNITINE-atom14" elementType="C" x2="9782.0" y2="-21209.0"/> <bond id="O-ACETYLCARNITINE-bond1" atomRefs="O-ACETYLCARNITINE-atom11 O-ACETYLCARNITINE-atom5" order="1"/> <bond id="O-ACETYLCARNITINE-bond2" atomRefs="O-ACETYLCARNITINE-atom10 O-ACETYLCARNITINE-atom5" order="1"/> <bond id="O-ACETYLCARNITINE-bond3" atomRefs="O-ACETYLCARNITINE-atom9 O-ACETYLCARNITINE-atom3" order="1"/> <bond id="O-ACETYLCARNITINE-bond4" atomRefs="O-ACETYLCARNITINE-atom8 O-ACETYLCARNITINE-atom6" order="1"/> <bond id="O-ACETYLCARNITINE-bond5" atomRefs="O-ACETYLCARNITINE-atom7 O-ACETYLCARNITINE-atom9" order="1"/> <bond id="O-ACETYLCARNITINE-bond6" atomRefs="O-ACETYLCARNITINE-atom6 O-ACETYLCARNITINE-atom3" order="1"/> <bond id="O-ACETYLCARNITINE-bond7" atomRefs="O-ACETYLCARNITINE-atom5 O-ACETYLCARNITINE-atom7" order="1"/> <bond id="O-ACETYLCARNITINE-bond8" atomRefs="O-ACETYLCARNITINE-atom4 O-ACETYLCARNITINE-atom9" order="1"/> <bond id="O-ACETYLCARNITINE-bond9" atomRefs="O-ACETYLCARNITINE-atom2 O-ACETYLCARNITINE-atom5" order="1"/> <bond id="O-ACETYLCARNITINE-bond10" atomRefs="O-ACETYLCARNITINE-atom1 O-ACETYLCARNITINE-atom6" order="2"/> <bond id="O-ACETYLCARNITINE-bond11" atomRefs="O-ACETYLCARNITINE-atom4 O-ACETYLCARNITINE-atom12" order="1"/> <bond id="O-ACETYLCARNITINE-bond12" atomRefs="O-ACETYLCARNITINE-atom12 O-ACETYLCARNITINE-atom13" order="2"/> <bond id="O-ACETYLCARNITINE-bond13" atomRefs="O-ACETYLCARNITINE-atom12 O-ACETYLCARNITINE-atom14" order="1"/> <formula concise="H 17 N 1 C 9 O 4"/> 203.238 CC(=O)OC(C[N+](C)(C)C)CC(=O)[O-] Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide,inner salt, acetate
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y2="-6558.0"/> <atom id="GLUTARYL-COA-atom53" elementType="C" x2="22609.0" y2="-15705.0"/> <atom id="GLUTARYL-COA-atom54" elementType="O" x2="42973.0" y2="-51775.0" formalCharge="-1"/> <atom id="GLUTARYL-COA-atom55" elementType="C" x2="25887.0" y2="-21745.0"/> <atom id="GLUTARYL-COA-atom56" elementType="N" x2="24507.0" y2="21918.0"/> <bond id="GLUTARYL-COA-bond1" atomRefs="GLUTARYL-COA-atom56 GLUTARYL-COA-atom24" order="1"/> <bond id="GLUTARYL-COA-bond2" atomRefs="GLUTARYL-COA-atom55 GLUTARYL-COA-atom7" order="1"/> <bond id="GLUTARYL-COA-bond3" atomRefs="GLUTARYL-COA-atom55 GLUTARYL-COA-atom3" order="1"/> <bond id="GLUTARYL-COA-bond4" atomRefs="GLUTARYL-COA-atom54 GLUTARYL-COA-atom11" order="1"/> <bond id="GLUTARYL-COA-bond5" atomRefs="GLUTARYL-COA-atom53 GLUTARYL-COA-atom14" order="1"/> <bond id="GLUTARYL-COA-bond6" atomRefs="GLUTARYL-COA-atom53 GLUTARYL-COA-atom55" order="1"/> <bond id="GLUTARYL-COA-bond7" atomRefs="GLUTARYL-COA-atom52 GLUTARYL-COA-atom53" order="1"/> <bond id="GLUTARYL-COA-bond8" atomRefs="GLUTARYL-COA-atom51 GLUTARYL-COA-atom26" order="1"/> <bond id="GLUTARYL-COA-bond9" atomRefs="GLUTARYL-COA-atom50 GLUTARYL-COA-atom51" order="1"/> <bond id="GLUTARYL-COA-bond10" atomRefs="GLUTARYL-COA-atom49 GLUTARYL-COA-atom11" order="1"/> <bond id="GLUTARYL-COA-bond11" atomRefs="GLUTARYL-COA-atom48 GLUTARYL-COA-atom5" order="2"/> <bond id="GLUTARYL-COA-bond12" atomRefs="GLUTARYL-COA-atom47 GLUTARYL-COA-atom31" order="1"/> <bond id="GLUTARYL-COA-bond13" atomRefs="GLUTARYL-COA-atom46 GLUTARYL-COA-atom26" order="1"/> <bond id="GLUTARYL-COA-bond14" atomRefs="GLUTARYL-COA-atom27 GLUTARYL-COA-atom45" order="1"/> <bond id="GLUTARYL-COA-bond15" atomRefs="GLUTARYL-COA-atom44 GLUTARYL-COA-atom41" order="1"/> <bond id="GLUTARYL-COA-bond16" atomRefs="GLUTARYL-COA-atom43 GLUTARYL-COA-atom10" order="2"/> <bond id="GLUTARYL-COA-bond17" atomRefs="GLUTARYL-COA-atom37 GLUTARYL-COA-atom43" order="1"/> <bond id="GLUTARYL-COA-bond18" atomRefs="GLUTARYL-COA-atom42 GLUTARYL-COA-atom13" order="1"/> <bond id="GLUTARYL-COA-bond19" atomRefs="GLUTARYL-COA-atom41 GLUTARYL-COA-atom52" order="1"/> <bond id="GLUTARYL-COA-bond20" atomRefs="GLUTARYL-COA-atom40 GLUTARYL-COA-atom20" order="1"/> <bond id="GLUTARYL-COA-bond21" atomRefs="GLUTARYL-COA-atom39 GLUTARYL-COA-atom21" order="2"/> <bond id="GLUTARYL-COA-bond22" atomRefs="GLUTARYL-COA-atom38 GLUTARYL-COA-atom28" order="1"/> <bond id="GLUTARYL-COA-bond23" atomRefs="GLUTARYL-COA-atom45 GLUTARYL-COA-atom37" order="2"/> <bond id="GLUTARYL-COA-bond24" atomRefs="GLUTARYL-COA-atom36 GLUTARYL-COA-atom26" order="1"/> <bond id="GLUTARYL-COA-bond25" atomRefs="GLUTARYL-COA-atom35 GLUTARYL-COA-atom16" order="1"/> <bond id="GLUTARYL-COA-bond26" atomRefs="GLUTARYL-COA-atom34 GLUTARYL-COA-atom23" order="1"/> <bond id="GLUTARYL-COA-bond27" atomRefs="GLUTARYL-COA-atom33 GLUTARYL-COA-atom11" order="2"/> <bond id="GLUTARYL-COA-bond28" atomRefs="GLUTARYL-COA-atom32 GLUTARYL-COA-atom47" order="1"/> <bond id="GLUTARYL-COA-bond29" atomRefs="GLUTARYL-COA-atom31 GLUTARYL-COA-atom44" order="1"/> <bond id="GLUTARYL-COA-bond30" atomRefs="GLUTARYL-COA-atom30 GLUTARYL-COA-atom18" order="1"/> <bond id="GLUTARYL-COA-bond31" atomRefs="GLUTARYL-COA-atom29 GLUTARYL-COA-atom44" order="2"/> <bond id="GLUTARYL-COA-bond32" atomRefs="GLUTARYL-COA-atom28 GLUTARYL-COA-atom21" order="1"/> <bond id="GLUTARYL-COA-bond33" atomRefs="GLUTARYL-COA-atom26 GLUTARYL-COA-atom30" order="1"/> <bond id="GLUTARYL-COA-bond34" atomRefs="GLUTARYL-COA-atom25 GLUTARYL-COA-atom44" order="1"/> <bond id="GLUTARYL-COA-bond35" atomRefs="GLUTARYL-COA-atom37 GLUTARYL-COA-atom24" order="1"/> <bond id="GLUTARYL-COA-bond36" atomRefs="GLUTARYL-COA-atom24 GLUTARYL-COA-atom12" order="2"/> <bond id="GLUTARYL-COA-bond37" atomRefs="GLUTARYL-COA-atom23 GLUTARYL-COA-atom35" order="1"/> <bond id="GLUTARYL-COA-bond38" atomRefs="GLUTARYL-COA-atom22 GLUTARYL-COA-atom42" order="1"/> <bond id="GLUTARYL-COA-bond39" atomRefs="GLUTARYL-COA-atom21 GLUTARYL-COA-atom34" order="1"/> <bond id="GLUTARYL-COA-bond40" atomRefs="GLUTARYL-COA-atom20 GLUTARYL-COA-atom4" order="1"/> <bond id="GLUTARYL-COA-bond41" atomRefs="GLUTARYL-COA-atom19 GLUTARYL-COA-atom3" order="1"/> <bond id="GLUTARYL-COA-bond42" atomRefs="GLUTARYL-COA-atom18 GLUTARYL-COA-atom47" order="1"/> <bond id="GLUTARYL-COA-bond43" atomRefs="GLUTARYL-COA-atom17 GLUTARYL-COA-atom47" order="2"/> <bond id="GLUTARYL-COA-bond44" atomRefs="GLUTARYL-COA-atom16 GLUTARYL-COA-atom22" order="1"/> <bond id="GLUTARYL-COA-bond45" atomRefs="GLUTARYL-COA-atom15 GLUTARYL-COA-atom22" order="2"/> <bond id="GLUTARYL-COA-bond46" atomRefs="GLUTARYL-COA-atom14 GLUTARYL-COA-atom1" order="1"/> <bond id="GLUTARYL-COA-bond47" atomRefs="GLUTARYL-COA-atom13 GLUTARYL-COA-atom2" order="1"/> <bond id="GLUTARYL-COA-bond48" atomRefs="GLUTARYL-COA-atom12 GLUTARYL-COA-atom48" order="1"/> <bond id="GLUTARYL-COA-bond49" atomRefs="GLUTARYL-COA-atom11 GLUTARYL-COA-atom7" order="1"/> <bond id="GLUTARYL-COA-bond50" atomRefs="GLUTARYL-COA-atom10 GLUTARYL-COA-atom27" order="1"/> <bond id="GLUTARYL-COA-bond51" atomRefs="GLUTARYL-COA-atom9 GLUTARYL-COA-atom20" order="2"/> <bond id="GLUTARYL-COA-bond52" atomRefs="GLUTARYL-COA-atom8 GLUTARYL-COA-atom51" order="1"/> <bond id="GLUTARYL-COA-bond53" atomRefs="GLUTARYL-COA-atom6 GLUTARYL-COA-atom8" order="2"/> <bond id="GLUTARYL-COA-bond54" atomRefs="GLUTARYL-COA-atom5 GLUTARYL-COA-atom45" order="1"/> <bond id="GLUTARYL-COA-bond55" atomRefs="GLUTARYL-COA-atom4 GLUTARYL-COA-atom38" order="1"/> <bond id="GLUTARYL-COA-bond56" atomRefs="GLUTARYL-COA-atom2 GLUTARYL-COA-atom8" order="1"/> <bond id="GLUTARYL-COA-bond57" atomRefs="GLUTARYL-COA-atom1 GLUTARYL-COA-atom27" order="1"/> <bond id="GLUTARYL-COA-bond58" atomRefs="GLUTARYL-COA-atom1 GLUTARYL-COA-atom3" order="1"/> <formula concise="H 37 S 1 P 3 O 19 N 7 C 26"/> 876.595 C3(N(C1(C(O)C(C(COP([O-])(=O)OP(=O)(OCC(C)(C)C(C(NCCC(=O)NCCSC(CCCC(=O)[O-])=O)=O)O)[O-])O1)OP(=O)([O-])[O-]))C2(N=CN=C(C=2N=3)N))
<atom id="DOPAQUINONE-atom1" elementType="C" x2="-147630.0" y2="-140680.0"/> <atom id="DOPAQUINONE-atom2" elementType="C" x2="-216900.0" y2="860.0"/> <atom id="DOPAQUINONE-atom3" elementType="O" x2="-146870.0" y2="217770.0"/> <atom id="DOPAQUINONE-atom4" elementType="C" x2="-216900.0" y2="80780.0"/> <atom id="DOPAQUINONE-atom5" elementType="C" x2="-147630.0" y2="-40230.0"/> <atom id="DOPAQUINONE-atom6" elementType="C" x2="-76090.0" y2="80780.0"/> <atom id="DOPAQUINONE-atom7" elementType="C" x2="-76090.0" y2="860.0"/> <atom id="DOPAQUINONE-atom8" elementType="O" x2="-293750.0" y2="137100.0"/> <atom id="DOPAQUINONE-atom9" elementType="C" x2="-146870.0" y2="121870.0"/> <atom id="DOPAQUINONE-atom10" elementType="C" x2="-76180.0" y2="-181930.0"/> <atom id="DOPAQUINONE-atom11" elementType="C" x2="-76180.0" y2="-264430.0"/> <atom id="DOPAQUINONE-atom12" elementType="O" x2="-134520.0" y2="-322770.0"/> <atom id="DOPAQUINONE-atom13" elementType="O" x2="-4730.0" y2="-305680.0" formalCharge="-1"/> <atom id="DOPAQUINONE-atom14" elementType="N" x2="-4730.0" y2="-140680.0" formalCharge="1"/> <bond id="DOPAQUINONE-bond1" atomRefs="DOPAQUINONE-atom9 DOPAQUINONE-atom4" order="1"/> <bond id="DOPAQUINONE-bond2" atomRefs="DOPAQUINONE-atom9 DOPAQUINONE-atom6" order="1"/> <bond id="DOPAQUINONE-bond3" atomRefs="DOPAQUINONE-atom8 DOPAQUINONE-atom4" order="2"/> <bond id="DOPAQUINONE-bond4" atomRefs="DOPAQUINONE-atom7 DOPAQUINONE-atom5" order="1"/> <bond id="DOPAQUINONE-bond5" atomRefs="DOPAQUINONE-atom6 DOPAQUINONE-atom7" order="2"/> <bond id="DOPAQUINONE-bond6" atomRefs="DOPAQUINONE-atom5 DOPAQUINONE-atom1" order="1"/> <bond id="DOPAQUINONE-bond7" atomRefs="DOPAQUINONE-atom4 DOPAQUINONE-atom2" order="1"/> <bond id="DOPAQUINONE-bond8" atomRefs="DOPAQUINONE-atom3 DOPAQUINONE-atom9" order="2"/> <bond id="DOPAQUINONE-bond9" atomRefs="DOPAQUINONE-atom2 DOPAQUINONE-atom5" order="2"/> <bond id="DOPAQUINONE-bond10" atomRefs="DOPAQUINONE-atom1 DOPAQUINONE-atom10" order="1"/> <bond id="DOPAQUINONE-bond11" atomRefs="DOPAQUINONE-atom10 DOPAQUINONE-atom11" order="1"/> <bond id="DOPAQUINONE-bond12" atomRefs="DOPAQUINONE-atom11 DOPAQUINONE-atom12" order="2"/> <bond id="DOPAQUINONE-bond13" atomRefs="DOPAQUINONE-atom11 DOPAQUINONE-atom13" order="1"/> <bond id="DOPAQUINONE-bond14" atomRefs="DOPAQUINONE-atom10 DOPAQUINONE-atom14" order="1"/> <formula concise="H 9 N 1 O 4 C 9"/> 195.174 C([O-])(=O)C([N+])CC1(=CC(=O)C(=O)C=C1)
<cml> <molecule id="Thyroglobulin-3-5-diiodotyrosines" title="[thyroglobulin]-3,5-diiodotyrosine" formalCharge="0" dictRef="dictThyroglobulin-3-5-diiodotyrosines"> <atomArray> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom1" elementType="Protein" x2="-39704.0" y2="-22687.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom2" elementType="N" x2="-32559.0" y2="-18562.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom3" elementType="C" x2="-25414.0" y2="-22687.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom4" elementType="C" x2="-18269.0" y2="-18562.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom5" elementType="C" x2="-11125.0" y2="-22687.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom6" elementType="O" x2="-25414.0" y2="-30937.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom7" elementType="N" x2="-18269.0" y2="-10312.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom8" elementType="C" x2="-24735.0" y2="-5188.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom9" elementType="Protein" x2="-24629.0" y2="3061.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom10" elementType="O" x2="-32185.0" y2="-8731.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom11" elementType="C" x2="-3980.0" y2="-18562.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom12" elementType="C" x2="3165.0" y2="-22688.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom13" elementType="C" x2="-3980.0" y2="-10312.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom14" elementType="C" x2="3165.0" y2="-6187.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom15" elementType="C" x2="10309.0" y2="-10312.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom16" elementType="C" x2="10309.0" y2="-18562.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom17" elementType="O" x2="17454.0" y2="-6187.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom18" elementType="I" x2="17454.0" y2="-22686.0"/> <atom id="Thyroglobulin-3-5-diiodotyrosines-atom19" elementType="I" x2="3165.0" y2="2063.0"/> </atomArray> <bondArray> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond1" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom1 Thyroglobulin-3-5-diiodotyrosines-atom2" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond2" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom2 Thyroglobulin-3-5-diiodotyrosines-atom3" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond3" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom3 Thyroglobulin-3-5-diiodotyrosines-atom4" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond4" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom4 Thyroglobulin-3-5-diiodotyrosines-atom5" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond5" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom3 Thyroglobulin-3-5-diiodotyrosines-atom6" order="2"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond6" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom4 Thyroglobulin-3-5-diiodotyrosines-atom7" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond7" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom7 Thyroglobulin-3-5-diiodotyrosines-atom8" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond8" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom8 Thyroglobulin-3-5-diiodotyrosines-atom9" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond9" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom8 Thyroglobulin-3-5-diiodotyrosines-atom10" order="2"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond10" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom5 Thyroglobulin-3-5-diiodotyrosines-atom11" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond11" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom12 Thyroglobulin-3-5-diiodotyrosines-atom11" order="2"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond12" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom11 Thyroglobulin-3-5-diiodotyrosines-atom13" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond13" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom13 Thyroglobulin-3-5-diiodotyrosines-atom14" order="2"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond14" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom14 Thyroglobulin-3-5-diiodotyrosines-atom15" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond15" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom15 Thyroglobulin-3-5-diiodotyrosines-atom16" order="2"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond16" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom12 Thyroglobulin-3-5-diiodotyrosines-atom16" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond17" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom15 Thyroglobulin-3-5-diiodotyrosines-atom17" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond18" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom16 Thyroglobulin-3-5-diiodotyrosines-atom18" order="1"/> <bond id="Thyroglobulin-3-5-diiodotyrosines-bond19" atomRefs="Thyroglobulin-3-5-diiodotyrosines-atom14 Thyroglobulin-3-5-diiodotyrosines-atom19" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([Protein])NC(CC1(C=C(I)C(O)=C(I)C=1))C(=O)N[Protein]</string> </molecule> </cml>
<cml> <molecule id="Dermatan-Sulfate" title="dermatan sulfate" formalCharge="-2" dictRef="dictDermatan-Sulfate"> <atomArray> <atom id="Dermatan-Sulfate-atom1" elementType="O" x2="-22568.0" y2="-50827.0"/> <atom id="Dermatan-Sulfate-atom2" elementType="C" x2="-29713.0" y2="-46702.0"/> <atom id="Dermatan-Sulfate-atom3" elementType="C" x2="-29713.0" y2="-38452.0"/> <atom id="Dermatan-Sulfate-atom4" elementType="C" x2="-22568.0" y2="-34327.0"/> <atom id="Dermatan-Sulfate-atom5" elementType="C" x2="-15424.0" y2="-38452.0"/> <atom id="Dermatan-Sulfate-atom6" elementType="C" x2="-15424.0" y2="-46702.0"/> <atom id="Dermatan-Sulfate-atom7" elementType="O" x2="-22568.0" y2="-22820.0"/> <atom id="Dermatan-Sulfate-atom8" elementType="C" x2="-31892.0" y2="-13845.0"/> <atom id="Dermatan-Sulfate-atom9" elementType="O" x2="-39036.0" y2="-17970.0"/> <atom id="Dermatan-Sulfate-atom10" elementType="C" x2="-46181.0" y2="-13845.0"/> <atom id="Dermatan-Sulfate-atom11" elementType="C" x2="-46181.0" y2="-5595.0"/> <atom id="Dermatan-Sulfate-atom12" elementType="C" x2="-39036.0" y2="-1470.0"/> <atom id="Dermatan-Sulfate-atom13" elementType="C" x2="-31892.0" y2="-5595.0"/> <atom id="Dermatan-Sulfate-atom14" elementType="O" x2="-8279.0" y2="-50827.0"/> <atom id="Dermatan-Sulfate-atom15" elementType="N" x2="-8279.0" y2="-34327.0"/> <atom id="Dermatan-Sulfate-atom16" elementType="O" x2="-24747.0" y2="-1470.0"/> <atom id="Dermatan-Sulfate-atom17" elementType="O" x2="-53326.0" y2="-1470.0"/> <atom id="Dermatan-Sulfate-atom18" elementType="C" x2="-53326.0" y2="-17970.0"/> <atom id="Dermatan-Sulfate-atom19" elementType="O" x2="-39036.0" y2="6780.0"/> <atom id="Dermatan-Sulfate-atom20" elementType="O" x2="-36858.0" y2="-34327.0"/> <atom id="Dermatan-Sulfate-atom21" elementType="C" x2="-36858.0" y2="-50827.0"/> <atom id="Dermatan-Sulfate-atom22" elementType="O" x2="-36858.0" y2="-59077.0"/> <atom id="Dermatan-Sulfate-atom23" elementType="O" x2="-53326.0" y2="-26220.0"/> <atom id="Dermatan-Sulfate-atom24" elementType="O" x2="-60471.0" y2="-13845.0"/> <atom id="Dermatan-Sulfate-atom25" elementType="C" x2="-8279.0" y2="-26077.0"/> <atom id="Dermatan-Sulfate-atom26" elementType="O" x2="-15424.0" y2="-21952.0"/> <atom id="Dermatan-Sulfate-atom27" elementType="C" x2="-1134.0" y2="-21952.0"/> <atom id="Dermatan-Sulfate-atom28" elementType="R1" x2="-8279.0" y2="-59077.0"/> <atom id="Dermatan-Sulfate-atom29" elementType="R2" x2="-53326.0" y2="6780.0"/> <atom id="Dermatan-Sulfate-atom30" elementType="S" x2="-16497.0" y2="-1470.0"/> <atom id="Dermatan-Sulfate-atom31" elementType="O" x2="-8247.0" y2="-1470.0" formalCharge="-1"/> <atom id="Dermatan-Sulfate-atom32" elementType="O" x2="-16497.0" y2="-9720.0"/> <atom id="Dermatan-Sulfate-atom33" elementType="O" x2="-16497.0" y2="6780.0"/> <atom id="Dermatan-Sulfate-atom34" elementType="S" x2="-45108.0" y2="-34327.0"/> <atom id="Dermatan-Sulfate-atom35" elementType="O" x2="-53358.0" y2="-34327.0" formalCharge="-1"/> <atom id="Dermatan-Sulfate-atom36" elementType="O" x2="-45108.0" y2="-42577.0"/> <atom id="Dermatan-Sulfate-atom37" elementType="O" x2="-45108.0" y2="-26077.0"/> </atomArray> <bondArray> <bond id="Dermatan-Sulfate-bond1" atomRefs="Dermatan-Sulfate-atom1 Dermatan-Sulfate-atom2" order="1"/> <bond id="Dermatan-Sulfate-bond2" atomRefs="Dermatan-Sulfate-atom2 Dermatan-Sulfate-atom3" order="1"/> <bond id="Dermatan-Sulfate-bond3" atomRefs="Dermatan-Sulfate-atom3 Dermatan-Sulfate-atom4" order="1"/> <bond id="Dermatan-Sulfate-bond4" atomRefs="Dermatan-Sulfate-atom4 Dermatan-Sulfate-atom5" order="1"/> <bond id="Dermatan-Sulfate-bond5" atomRefs="Dermatan-Sulfate-atom5 Dermatan-Sulfate-atom6" order="1"/> <bond id="Dermatan-Sulfate-bond6" atomRefs="Dermatan-Sulfate-atom1 Dermatan-Sulfate-atom6" order="1"/> <bond id="Dermatan-Sulfate-bond7" atomRefs="Dermatan-Sulfate-atom4 Dermatan-Sulfate-atom7" order="1"/> <bond id="Dermatan-Sulfate-bond8" atomRefs="Dermatan-Sulfate-atom8 Dermatan-Sulfate-atom7" order="1"/> <bond id="Dermatan-Sulfate-bond9" atomRefs="Dermatan-Sulfate-atom13 Dermatan-Sulfate-atom8" order="1"/> <bond id="Dermatan-Sulfate-bond10" atomRefs="Dermatan-Sulfate-atom9 Dermatan-Sulfate-atom8" order="1"/> <bond id="Dermatan-Sulfate-bond11" atomRefs="Dermatan-Sulfate-atom9 Dermatan-Sulfate-atom10" order="1"/> <bond id="Dermatan-Sulfate-bond12" atomRefs="Dermatan-Sulfate-atom10 Dermatan-Sulfate-atom11" order="1"/> <bond id="Dermatan-Sulfate-bond13" atomRefs="Dermatan-Sulfate-atom11 Dermatan-Sulfate-atom12" order="1"/> <bond id="Dermatan-Sulfate-bond14" atomRefs="Dermatan-Sulfate-atom12 Dermatan-Sulfate-atom13" order="1"/> <bond id="Dermatan-Sulfate-bond15" atomRefs="Dermatan-Sulfate-atom6 Dermatan-Sulfate-atom14" order="1"/> <bond id="Dermatan-Sulfate-bond16" atomRefs="Dermatan-Sulfate-atom5 Dermatan-Sulfate-atom15" order="1"/> <bond id="Dermatan-Sulfate-bond17" atomRefs="Dermatan-Sulfate-atom13 Dermatan-Sulfate-atom16" order="1"/> <bond id="Dermatan-Sulfate-bond18" atomRefs="Dermatan-Sulfate-atom11 Dermatan-Sulfate-atom17" order="1"/> <bond id="Dermatan-Sulfate-bond19" atomRefs="Dermatan-Sulfate-atom10 Dermatan-Sulfate-atom18" order="1"/> <bond id="Dermatan-Sulfate-bond20" atomRefs="Dermatan-Sulfate-atom12 Dermatan-Sulfate-atom19" order="1"/> <bond id="Dermatan-Sulfate-bond21" atomRefs="Dermatan-Sulfate-atom3 Dermatan-Sulfate-atom20" order="1"/> <bond id="Dermatan-Sulfate-bond22" atomRefs="Dermatan-Sulfate-atom2 Dermatan-Sulfate-atom21" order="1"/> <bond id="Dermatan-Sulfate-bond23" atomRefs="Dermatan-Sulfate-atom21 Dermatan-Sulfate-atom22" order="1"/> <bond id="Dermatan-Sulfate-bond24" atomRefs="Dermatan-Sulfate-atom18 Dermatan-Sulfate-atom23" order="2"/> <bond id="Dermatan-Sulfate-bond25" atomRefs="Dermatan-Sulfate-atom18 Dermatan-Sulfate-atom24" order="1"/> <bond id="Dermatan-Sulfate-bond26" atomRefs="Dermatan-Sulfate-atom15 Dermatan-Sulfate-atom25" order="1"/> <bond id="Dermatan-Sulfate-bond27" atomRefs="Dermatan-Sulfate-atom25 Dermatan-Sulfate-atom26" order="2"/> <bond id="Dermatan-Sulfate-bond28" atomRefs="Dermatan-Sulfate-atom25 Dermatan-Sulfate-atom27" order="1"/> <bond id="Dermatan-Sulfate-bond29" atomRefs="Dermatan-Sulfate-atom14 Dermatan-Sulfate-atom28" order="1"/> <bond id="Dermatan-Sulfate-bond30" atomRefs="Dermatan-Sulfate-atom17 Dermatan-Sulfate-atom29" order="1"/> <bond id="Dermatan-Sulfate-bond31" atomRefs="Dermatan-Sulfate-atom16 Dermatan-Sulfate-atom30" order="1"/> <bond id="Dermatan-Sulfate-bond32" atomRefs="Dermatan-Sulfate-atom30 Dermatan-Sulfate-atom31" order="1"/> <bond id="Dermatan-Sulfate-bond33" atomRefs="Dermatan-Sulfate-atom30 Dermatan-Sulfate-atom32" order="2"/> <bond id="Dermatan-Sulfate-bond34" atomRefs="Dermatan-Sulfate-atom30 Dermatan-Sulfate-atom33" order="2"/> <bond id="Dermatan-Sulfate-bond35" atomRefs="Dermatan-Sulfate-atom20 Dermatan-Sulfate-atom34" order="1"/> <bond id="Dermatan-Sulfate-bond36" atomRefs="Dermatan-Sulfate-atom34 Dermatan-Sulfate-atom35" order="1"/> <bond id="Dermatan-Sulfate-bond37" atomRefs="Dermatan-Sulfate-atom34 Dermatan-Sulfate-atom36" order="2"/> <bond id="Dermatan-Sulfate-bond38" atomRefs="Dermatan-Sulfate-atom34 Dermatan-Sulfate-atom37" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)(=O)C1(C(O[R2])C(O)C(OS(=O)(=O)[O-])C(O1)OC2(C(NC(C)=O)C(O[R1])OC(CO)C(OS(=O)(=O)[O-])2))</string> </molecule> </cml>
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id="FAD-atom16" elementType="C" x2="-35724.0" y2="22276.0"/> <atom id="FAD-atom17" elementType="C" x2="-64303.0" y2="-2474.0"/> <atom id="FAD-atom18" elementType="C" x2="-57159.0" y2="-14849.0"/> <atom id="FAD-atom19" elementType="O" x2="-28579.0" y2="9901.0"/> <atom id="FAD-atom20" elementType="N" x2="-42868.0" y2="26401.0"/> <atom id="FAD-atom21" elementType="O" x2="-57158.0" y2="26401.0"/> <atom id="FAD-atom22" elementType="O" x2="-28579.0" y2="26401.0"/> <atom id="FAD-atom23" elementType="C" x2="-64303.0" y2="-10724.0"/> <atom id="FAD-atom24" elementType="C" x2="-57159.0" y2="-23099.0"/> <atom id="FAD-atom25" elementType="O" x2="-21434.0" y2="-10724.0"/> <atom id="FAD-atom26" elementType="C" x2="-71448.0" y2="-14849.0"/> <atom id="FAD-atom27" elementType="O" x2="-14290.0" y2="9900.0"/> <atom id="FAD-atom28" elementType="O" x2="7145.0" y2="-10725.0"/> <atom id="FAD-atom29" elementType="O" x2="21434.0" y2="-10725.0"/> <atom id="FAD-atom30" elementType="C" x2="-28579.0" y2="1651.0"/> <atom id="FAD-atom31" elementType="C" x2="-21434.0" y2="-2474.0"/> <atom id="FAD-atom32" elementType="O" x2="28579.0" y2="1650.0"/> <atom id="FAD-atom33" elementType="C" x2="34710.0" y2="-3871.0"/> <atom id="FAD-atom34" elementType="C" x2="42556.0" y2="-1322.0"/> <atom id="FAD-atom35" elementType="O" x2="49230.0" y2="-6171.0"/> <atom id="FAD-atom36" elementType="C" x2="45105.0" y2="6524.0"/> <atom id="FAD-atom37" elementType="C" x2="55905.0" y2="-1322.0"/> <atom id="FAD-atom38" elementType="C" x2="53355.0" y2="6524.0"/> <atom id="FAD-atom39" elementType="O" x2="40256.0" y2="13198.0"/> <atom id="FAD-atom40" elementType="O" x2="58204.0" y2="13198.0"/> <atom id="FAD-atom41" elementType="P" x2="21434.0" y2="-2475.0"/> <atom id="FAD-atom42" elementType="O" x2="21434.0" y2="5775.0" formalCharge="-1"/> <atom id="FAD-atom43" elementType="O" x2="7145.0" y2="5775.0" formalCharge="-1"/> <atom id="FAD-atom44" elementType="N" x2="63751.0" y2="-3872.0"/> <atom id="FAD-atom45" elementType="C" x2="66300.0" y2="-11718.0"/> <atom id="FAD-atom46" elementType="C" x2="70425.0" y2="978.0"/> <atom id="FAD-atom47" elementType="C" x2="74550.0" y2="-11718.0"/> <atom id="FAD-atom48" elementType="N" x2="62174.0" y2="-18862.0"/> <atom id="FAD-atom49" elementType="N" x2="77100.0" y2="-3872.0"/> <atom id="FAD-atom50" elementType="C" x2="78674.0" y2="-18862.0"/> <atom id="FAD-atom51" elementType="C" x2="66299.0" y2="-26007.0"/> <atom id="FAD-atom52" elementType="N" x2="74549.0" y2="-26007.0"/> <atom id="FAD-atom53" elementType="N" x2="86924.0" y2="-18862.0"/> <bond id="FAD-bond1" atomRefs="FAD-atom1 FAD-atom28" order="2"/> <bond id="FAD-bond2" atomRefs="FAD-atom1 FAD-atom43" order="1"/> <bond id="FAD-bond3" atomRefs="FAD-atom2 FAD-atom1" order="1"/> <bond id="FAD-bond4" atomRefs="FAD-atom3 FAD-atom2" order="1"/> <bond id="FAD-bond5" atomRefs="FAD-atom4 FAD-atom3" order="1"/> <bond id="FAD-bond6" atomRefs="FAD-atom31 FAD-atom4" order="1"/> <bond id="FAD-bond7" atomRefs="FAD-atom4 FAD-atom27" order="1"/> <bond id="FAD-bond8" atomRefs="FAD-atom1 FAD-atom5" order="1"/> <bond id="FAD-bond9" atomRefs="FAD-atom5 FAD-atom41" order="1"/> <bond id="FAD-bond10" atomRefs="FAD-atom6 FAD-atom7" order="1"/> <bond id="FAD-bond11" atomRefs="FAD-atom6 FAD-atom8" order="1"/> <bond id="FAD-bond12" atomRefs="FAD-atom6 FAD-atom9" order="1"/> <bond id="FAD-bond13" atomRefs="FAD-atom7 FAD-atom10" order="1"/> <bond id="FAD-bond14" atomRefs="FAD-atom7 FAD-atom11" order="2"/> <bond id="FAD-bond15" atomRefs="FAD-atom8 FAD-atom12" order="2"/> <bond id="FAD-bond16" atomRefs="FAD-atom8 FAD-atom13" order="1"/> <bond id="FAD-bond17" atomRefs="FAD-atom9 FAD-atom30" order="1"/> <bond id="FAD-bond18" atomRefs="FAD-atom10 FAD-atom14" order="2"/> <bond id="FAD-bond19" atomRefs="FAD-atom10 FAD-atom15" order="1"/> <bond id="FAD-bond20" atomRefs="FAD-atom11 FAD-atom16" order="1"/> <bond id="FAD-bond21" atomRefs="FAD-atom12 FAD-atom17" order="1"/> <bond id="FAD-bond22" atomRefs="FAD-atom12 FAD-atom14" order="1"/> <bond id="FAD-bond23" atomRefs="FAD-atom13 FAD-atom18" order="2"/> <bond id="FAD-bond24" atomRefs="FAD-atom15 FAD-atom20" order="1"/> <bond id="FAD-bond25" atomRefs="FAD-atom15 FAD-atom21" order="2"/> <bond id="FAD-bond26" atomRefs="FAD-atom16 FAD-atom22" order="2"/> <bond id="FAD-bond27" atomRefs="FAD-atom16 FAD-atom20" order="1"/> <bond id="FAD-bond28" atomRefs="FAD-atom17 FAD-atom23" order="2"/> <bond id="FAD-bond29" atomRefs="FAD-atom18 FAD-atom24" order="1"/> <bond id="FAD-bond30" atomRefs="FAD-atom18 FAD-atom23" order="1"/> <bond id="FAD-bond31" atomRefs="FAD-atom30 FAD-atom19" order="1"/> <bond id="FAD-bond32" atomRefs="FAD-atom23 FAD-atom26" order="1"/> <bond id="FAD-bond33" atomRefs="FAD-atom31 FAD-atom25" order="1"/> <bond id="FAD-bond34" atomRefs="FAD-atom41 FAD-atom29" order="2"/> <bond id="FAD-bond35" atomRefs="FAD-atom30 FAD-atom31" order="1"/> <bond id="FAD-bond36" atomRefs="FAD-atom41 FAD-atom32" order="1"/> <bond id="FAD-bond37" atomRefs="FAD-atom32 FAD-atom33" order="1"/> <bond id="FAD-bond38" atomRefs="FAD-atom34 FAD-atom33" order="1"/> <bond id="FAD-bond39" atomRefs="FAD-atom34 FAD-atom35" order="1"/> <bond id="FAD-bond40" atomRefs="FAD-atom34 FAD-atom36" order="1"/> <bond id="FAD-bond41" atomRefs="FAD-atom35 FAD-atom37" order="1"/> <bond id="FAD-bond42" atomRefs="FAD-atom36 FAD-atom38" order="1"/> <bond id="FAD-bond43" atomRefs="FAD-atom36 FAD-atom39" order="1"/> <bond id="FAD-bond44" atomRefs="FAD-atom37 FAD-atom44" order="1"/> <bond id="FAD-bond45" atomRefs="FAD-atom37 FAD-atom38" order="1"/> <bond id="FAD-bond46" atomRefs="FAD-atom38 FAD-atom40" order="1"/> <bond id="FAD-bond47" atomRefs="FAD-atom41 FAD-atom42" order="1"/> <bond id="FAD-bond48" atomRefs="FAD-atom44 FAD-atom45" order="1"/> <bond id="FAD-bond49" atomRefs="FAD-atom44 FAD-atom46" order="1"/> <bond id="FAD-bond50" atomRefs="FAD-atom45 FAD-atom47" order="2"/> <bond id="FAD-bond51" atomRefs="FAD-atom45 FAD-atom48" order="1"/> <bond id="FAD-bond52" atomRefs="FAD-atom46 FAD-atom49" order="2"/> <bond id="FAD-bond53" atomRefs="FAD-atom47 FAD-atom50" order="1"/> <bond id="FAD-bond54" atomRefs="FAD-atom47 FAD-atom49" order="1"/> <bond id="FAD-bond55" atomRefs="FAD-atom48 FAD-atom51" order="2"/> <bond id="FAD-bond56" atomRefs="FAD-atom50 FAD-atom52" order="2"/> <bond id="FAD-bond57" atomRefs="FAD-atom50 FAD-atom53" order="1"/> <bond id="FAD-bond58" atomRefs="FAD-atom51 FAD-atom52" order="1"/> <formula concise="H 31 N 9 C 27 O 15 P 2"/> 782.533 C(C(O)C(C(O)CN2(C3(C=C(C(C)=CC(N=C1(C(=O)NC(=O)N=C12))=3)C)))O)OP(OP([O-])(OCC6(C(O)C(O)C(N5(C=NC4(C(N)=NC=NC=45)))O6))=O)([O-])=O
<cml> <molecule id="CPD-8564" title="myosin light-chain" formalCharge="0" dictRef="dictCPD-8564"> <atomArray> <atom id="CPD-8564-atom1" elementType="R" x2="-43607.0" y2="-2062.0"/> <atom id="CPD-8564-atom2" elementType="C" x2="-37774.0" y2="-7896.0"/> <atom id="CPD-8564-atom3" elementType="N" x2="-31940.0" y2="-2062.0"/> <atom id="CPD-8564-atom4" elementType="O" x2="-37774.0" y2="-16146.0"/> <atom id="CPD-8564-atom5" elementType="C" x2="-31940.0" y2="6188.0"/> <atom id="CPD-8564-atom6" elementType="C" x2="-37774.0" y2="12021.0"/> <atom id="CPD-8564-atom7" elementType="N" x2="-44918.0" y2="7896.0"/> <atom id="CPD-8564-atom8" elementType="R" x2="-52063.0" y2="12021.0"/> <atom id="CPD-8564-atom9" elementType="O" x2="-37774.0" y2="20271.0"/> <atom id="CPD-8564-atom10" elementType="C" x2="-24795.0" y2="10313.0"/> <atom id="CPD-8564-atom11" elementType="O" x2="-18829.0" y2="5009.0"/> </atomArray> <bondArray> <bond id="CPD-8564-bond1" atomRefs="CPD-8564-atom1 CPD-8564-atom2" order="1"/> <bond id="CPD-8564-bond2" atomRefs="CPD-8564-atom2 CPD-8564-atom3" order="1"/> <bond id="CPD-8564-bond3" atomRefs="CPD-8564-atom2 CPD-8564-atom4" order="2"/> <bond id="CPD-8564-bond4" atomRefs="CPD-8564-atom5 CPD-8564-atom3" order="1"/> <bond id="CPD-8564-bond5" atomRefs="CPD-8564-atom5 CPD-8564-atom6" order="1"/> <bond id="CPD-8564-bond6" atomRefs="CPD-8564-atom6 CPD-8564-atom7" order="1"/> <bond id="CPD-8564-bond7" atomRefs="CPD-8564-atom7 CPD-8564-atom8" order="1"/> <bond id="CPD-8564-bond8" atomRefs="CPD-8564-atom6 CPD-8564-atom9" order="2"/> <bond id="CPD-8564-bond9" atomRefs="CPD-8564-atom5 CPD-8564-atom10" order="1"/> <bond id="CPD-8564-bond10" atomRefs="CPD-8564-atom10 CPD-8564-atom11" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)(NC(CO)C(=O)N[R])[R]</string> </molecule> </cml>
<atom id="L-ARGININO-SUCCINATE-atom1" elementType="N" x2="26661.0" y2="-5086.0" formalCharge="1"/> <atom id="L-ARGININO-SUCCINATE-atom2" elementType="O" x2="33480.0" y2="-21743.0"/> <atom id="L-ARGININO-SUCCINATE-atom3" elementType="C" x2="-18836.0" y2="-2851.0"/> <atom id="L-ARGININO-SUCCINATE-atom4" elementType="C" x2="19283.0" y2="-8663.0"/> <atom id="L-ARGININO-SUCCINATE-atom5" elementType="C" x2="-26997.0" y2="-8887.0"/> <atom id="L-ARGININO-SUCCINATE-atom6" elementType="N" x2="19283.0" y2="-14477.0"/> <atom id="L-ARGININO-SUCCINATE-atom7" elementType="C" x2="12912.0" y2="-24537.0"/> <atom id="L-ARGININO-SUCCINATE-atom8" elementType="O" x2="-26997.0" y2="-17160.0"/> <atom id="L-ARGININO-SUCCINATE-atom9" elementType="O" x2="25991.0" y2="-33592.0" formalCharge="-1"/> <atom id="L-ARGININO-SUCCINATE-atom10" elementType="N" x2="-18836.0" y2="5422.0" formalCharge="1"/> <atom id="L-ARGININO-SUCCINATE-atom11" elementType="C" x2="6651.0" y2="-20513.0"/> <atom id="L-ARGININO-SUCCINATE-atom12" elementType="C" x2="-11011.0" y2="-7657.0"/> <atom id="L-ARGININO-SUCCINATE-atom13" elementType="C" x2="19283.0" y2="-21295.0"/> <atom id="L-ARGININO-SUCCINATE-atom14" elementType="N" x2="11682.0" y2="-3857.0"/> <atom id="L-ARGININO-SUCCINATE-atom15" elementType="O" x2="-838.0" y2="-24090.0"/> <atom id="L-ARGININO-SUCCINATE-atom16" elementType="C" x2="25991.0" y2="-25320.0"/> <atom id="L-ARGININO-SUCCINATE-atom17" elementType="O" x2="6651.0" y2="-12241.0" formalCharge="-1"/> <atom id="L-ARGININO-SUCCINATE-atom18" elementType="C" x2="4080.0" y2="-7769.0"/> <atom id="L-ARGININO-SUCCINATE-atom19" elementType="O" x2="-33592.0" y2="-3969.0" formalCharge="-1"/> <atom id="L-ARGININO-SUCCINATE-atom20" elementType="C" x2="-2851.0" y2="-3410.0"/> <bond id="L-ARGININO-SUCCINATE-bond1" atomRefs="L-ARGININO-SUCCINATE-atom20 L-ARGININO-SUCCINATE-atom18" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond2" atomRefs="L-ARGININO-SUCCINATE-atom19 L-ARGININO-SUCCINATE-atom5" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond3" atomRefs="L-ARGININO-SUCCINATE-atom18 L-ARGININO-SUCCINATE-atom14" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond4" atomRefs="L-ARGININO-SUCCINATE-atom17 L-ARGININO-SUCCINATE-atom11" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond5" atomRefs="L-ARGININO-SUCCINATE-atom16 L-ARGININO-SUCCINATE-atom13" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond6" atomRefs="L-ARGININO-SUCCINATE-atom15 L-ARGININO-SUCCINATE-atom11" order="2"/> <bond id="L-ARGININO-SUCCINATE-bond7" atomRefs="L-ARGININO-SUCCINATE-atom14 L-ARGININO-SUCCINATE-atom4" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond8" atomRefs="L-ARGININO-SUCCINATE-atom13 L-ARGININO-SUCCINATE-atom6" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond9" atomRefs="L-ARGININO-SUCCINATE-atom12 L-ARGININO-SUCCINATE-atom20" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond10" atomRefs="L-ARGININO-SUCCINATE-atom11 L-ARGININO-SUCCINATE-atom7" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond11" atomRefs="L-ARGININO-SUCCINATE-atom10 L-ARGININO-SUCCINATE-atom3" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond12" atomRefs="L-ARGININO-SUCCINATE-atom9 L-ARGININO-SUCCINATE-atom16" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond13" atomRefs="L-ARGININO-SUCCINATE-atom8 L-ARGININO-SUCCINATE-atom5" order="2"/> <bond id="L-ARGININO-SUCCINATE-bond14" atomRefs="L-ARGININO-SUCCINATE-atom7 L-ARGININO-SUCCINATE-atom13" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond15" atomRefs="L-ARGININO-SUCCINATE-atom6 L-ARGININO-SUCCINATE-atom4" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond16" atomRefs="L-ARGININO-SUCCINATE-atom5 L-ARGININO-SUCCINATE-atom3" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond17" atomRefs="L-ARGININO-SUCCINATE-atom3 L-ARGININO-SUCCINATE-atom12" order="1"/> <bond id="L-ARGININO-SUCCINATE-bond18" atomRefs="L-ARGININO-SUCCINATE-atom2 L-ARGININO-SUCCINATE-atom16" order="2"/> <bond id="L-ARGININO-SUCCINATE-bond19" atomRefs="L-ARGININO-SUCCINATE-atom1 L-ARGININO-SUCCINATE-atom4" order="2"/> <formula concise="H 17 C 10 O 6 N 4"/> 289.267 C(NC(=[N+])NC(CC(=O)[O-])C(=O)[O-])CCC(C(=O)[O-])[N+]
<atom id="CALCITRIOL-atom1" elementType="C" x2="2858.0" y2="-1650.0"/> <atom id="CALCITRIOL-atom2" elementType="C" x2="3556.0" y2="-6740.0"/> <atom id="CALCITRIOL-atom3" elementType="C" x2="5998.0" y2="-3760.0"/> <atom id="CALCITRIOL-atom4" elementType="C" x2="7112.0" y2="-4506.0"/> <atom id="CALCITRIOL-atom5" elementType="C" x2="2858.0" y2="-5775.0"/> <atom id="CALCITRIOL-atom6" elementType="O" x2="0.0" y2="0.0"/> <atom id="CALCITRIOL-atom7" elementType="O" x2="2858.0" y2="0.0"/> <atom id="CALCITRIOL-atom8" elementType="O" x2="6734.0" y2="-3840.0"/> <atom id="CALCITRIOL-atom9" elementType="C" x2="1429.0" y2="-4950.0"/> <atom id="CALCITRIOL-atom10" elementType="C" x2="5045.0" y2="-5240.0"/> <atom id="CALCITRIOL-atom11" elementType="C" x2="1429.0" y2="-4125.0"/> <atom id="CALCITRIOL-atom12" elementType="C" x2="4722.0" y2="-6000.0"/> <atom id="CALCITRIOL-atom13" elementType="C" x2="3642.0" y2="-3870.0"/> <atom id="CALCITRIOL-atom14" elementType="C" x2="4127.0" y2="-4538.0"/> <atom id="CALCITRIOL-atom15" elementType="C" x2="5870.0" y2="-5244.0"/> <atom id="CALCITRIOL-atom16" elementType="C" x2="2143.0" y2="-5362.0"/> <atom id="CALCITRIOL-atom17" elementType="C" x2="714.0" y2="-1238.0"/> <atom id="CALCITRIOL-atom18" elementType="C" x2="1429.0" y2="0.0"/> <atom id="CALCITRIOL-atom19" elementType="C" x2="1429.0" y2="-2475.0"/> <atom id="CALCITRIOL-atom20" elementType="C" x2="2143.0" y2="-2888.0"/> <atom id="CALCITRIOL-atom21" elementType="C" x2="2143.0" y2="-1238.0"/> <atom id="CALCITRIOL-atom22" elementType="C" x2="1429.0" y2="-1650.0"/> <atom id="CALCITRIOL-atom23" elementType="C" x2="2143.0" y2="-3712.0"/> <atom id="CALCITRIOL-atom24" elementType="C" x2="714.0" y2="-412.0"/> <atom id="CALCITRIOL-atom25" elementType="C" x2="3898.0" y2="-5990.0"/> <atom id="CALCITRIOL-atom26" elementType="C" x2="2143.0" y2="-412.0"/> <atom id="CALCITRIOL-atom27" elementType="C" x2="2858.0" y2="-4125.0"/> <atom id="CALCITRIOL-atom28" elementType="C" x2="3642.0" y2="-5205.0"/> <atom id="CALCITRIOL-atom29" elementType="C" x2="6287.0" y2="-4533.0"/> <atom id="CALCITRIOL-atom30" elementType="C" x2="2858.0" y2="-4950.0"/> <bond id="CALCITRIOL-bond1" atomRefs="CALCITRIOL-atom28 CALCITRIOL-atom30" order="1"/> <bond id="CALCITRIOL-bond2" atomRefs="CALCITRIOL-atom27 CALCITRIOL-atom30" order="1"/> <bond id="CALCITRIOL-bond3" atomRefs="CALCITRIOL-atom25 CALCITRIOL-atom28" order="1"/> <bond id="CALCITRIOL-bond4" atomRefs="CALCITRIOL-atom23 CALCITRIOL-atom27" order="1"/> <bond id="CALCITRIOL-bond5" atomRefs="CALCITRIOL-atom21 CALCITRIOL-atom26" order="1"/> <bond id="CALCITRIOL-bond6" atomRefs="CALCITRIOL-atom21 CALCITRIOL-atom22" order="1"/> <bond id="CALCITRIOL-bond7" atomRefs="CALCITRIOL-atom20 CALCITRIOL-atom23" order="2"/> <bond id="CALCITRIOL-bond8" atomRefs="CALCITRIOL-atom19 CALCITRIOL-atom22" order="2"/> <bond id="CALCITRIOL-bond9" atomRefs="CALCITRIOL-atom19 CALCITRIOL-atom20" order="1"/> <bond id="CALCITRIOL-bond10" atomRefs="CALCITRIOL-atom18 CALCITRIOL-atom26" order="1"/> <bond id="CALCITRIOL-bond11" atomRefs="CALCITRIOL-atom18 CALCITRIOL-atom24" order="1"/> <bond id="CALCITRIOL-bond12" atomRefs="CALCITRIOL-atom17 CALCITRIOL-atom24" order="1"/> <bond id="CALCITRIOL-bond13" atomRefs="CALCITRIOL-atom17 CALCITRIOL-atom22" order="1"/> <bond id="CALCITRIOL-bond14" atomRefs="CALCITRIOL-atom16 CALCITRIOL-atom30" order="1"/> <bond id="CALCITRIOL-bond15" atomRefs="CALCITRIOL-atom15 CALCITRIOL-atom29" order="1"/> <bond id="CALCITRIOL-bond16" atomRefs="CALCITRIOL-atom14 CALCITRIOL-atom28" order="1"/> <bond id="CALCITRIOL-bond17" atomRefs="CALCITRIOL-atom13 CALCITRIOL-atom27" order="1"/> <bond id="CALCITRIOL-bond18" atomRefs="CALCITRIOL-atom13 CALCITRIOL-atom14" order="1"/> <bond id="CALCITRIOL-bond19" atomRefs="CALCITRIOL-atom12 CALCITRIOL-atom25" order="1"/> <bond id="CALCITRIOL-bond20" atomRefs="CALCITRIOL-atom11 CALCITRIOL-atom23" order="1"/> <bond id="CALCITRIOL-bond21" atomRefs="CALCITRIOL-atom10 CALCITRIOL-atom15" order="1"/> <bond id="CALCITRIOL-bond22" atomRefs="CALCITRIOL-atom10 CALCITRIOL-atom12" order="1"/> <bond id="CALCITRIOL-bond23" atomRefs="CALCITRIOL-atom9 CALCITRIOL-atom16" order="1"/> <bond id="CALCITRIOL-bond24" atomRefs="CALCITRIOL-atom9 CALCITRIOL-atom11" order="1"/> <bond id="CALCITRIOL-bond25" atomRefs="CALCITRIOL-atom8 CALCITRIOL-atom29" order="1"/> <bond id="CALCITRIOL-bond26" atomRefs="CALCITRIOL-atom26 CALCITRIOL-atom7" order="1"/> <bond id="CALCITRIOL-bond27" atomRefs="CALCITRIOL-atom6 CALCITRIOL-atom24" order="1"/> <bond id="CALCITRIOL-bond28" atomRefs="CALCITRIOL-atom5 CALCITRIOL-atom30" order="1"/> <bond id="CALCITRIOL-bond29" atomRefs="CALCITRIOL-atom4 CALCITRIOL-atom29" order="1"/> <bond id="CALCITRIOL-bond30" atomRefs="CALCITRIOL-atom3 CALCITRIOL-atom29" order="1"/> <bond id="CALCITRIOL-bond31" atomRefs="CALCITRIOL-atom2 CALCITRIOL-atom25" order="1"/> <bond id="CALCITRIOL-bond32" atomRefs="CALCITRIOL-atom1 CALCITRIOL-atom21" order="2"/> <formula concise="H 44 O 3 C 27"/> 416.643 C=C1(C(CC(O)CC(O)1)=CC=C3(CCCC2(C)(C(CCC(C(C)CCCC(C)(C)O)2)3)))
<atom id="METHYLENE-THF-atom1" elementType="C" x2="4.2868e+7" y2="-2.4751e+7"/> <atom id="METHYLENE-THF-atom2" elementType="O" x2="4.2868e+7" y2="-3.3e+7"/> <atom id="METHYLENE-THF-atom3" elementType="C" x2="3.5724e+7" y2="-1.2375e+7"/> <atom id="METHYLENE-THF-atom4" elementType="C" x2="2.8579e+7" y2="-2.4751e+7"/> <atom id="METHYLENE-THF-atom5" elementType="C" x2="2.8579e+7" y2="-8250000.0"/> <atom id="METHYLENE-THF-atom6" elementType="C" x2="2.1434e+7" y2="-2.0625998e+7"/> <atom id="METHYLENE-THF-atom7" elementType="C" x2="2.1434e+7" y2="-1.2375e+7"/> <atom id="METHYLENE-THF-atom8" elementType="C" x2="3.5724e+7" y2="-2.0625e+7"/> <atom id="METHYLENE-THF-atom9" elementType="C" x2="6.4303004e+7" y2="-2.0624002e+7"/> <atom id="METHYLENE-THF-atom10" elementType="C" x2="6.4304e+7" y2="-4.5373e+7"/> <atom id="METHYLENE-THF-atom11" elementType="O" x2="6.4302e+7" y2="-1.2374001e+7"/> <atom id="METHYLENE-THF-atom12" elementType="C" x2="5.7158e+7" y2="-2.475e+7"/> <atom id="METHYLENE-THF-atom13" elementType="O" x2="5.7159e+7" y2="-4.9499e+7"/> <atom id="METHYLENE-THF-atom14" elementType="C" x2="5.7158e+7" y2="-3.2999e+7"/> <atom id="METHYLENE-THF-atom15" elementType="C" x2="6.4303004e+7" y2="-3.7123e+7"/> <atom id="METHYLENE-THF-atom16" elementType="O" x2="7.1446e+7" y2="-2.4748002e+7" formalCharge="-1"/> <atom id="METHYLENE-THF-atom17" elementType="N" x2="5.0013e+7" y2="-2.0625e+7"/> <atom id="METHYLENE-THF-atom18" elementType="O" x2="7.1448e+7" y2="-4.9498e+7" formalCharge="-1"/> <atom id="METHYLENE-THF-atom19" elementType="C" x2="0.0" y2="-8250000.0"/> <atom id="METHYLENE-THF-atom20" elementType="C" x2="1.4289e+7" y2="0.0"/> <atom id="METHYLENE-THF-atom21" elementType="N" x2="1.4289e+7" y2="-8250000.0"/> <atom id="METHYLENE-THF-atom22" elementType="C" x2="7145000.0" y2="4125000.0"/> <atom id="METHYLENE-THF-atom23" elementType="N" x2="0.0" y2="0.0"/> <atom id="METHYLENE-THF-atom24" elementType="C" x2="-7146000.0" y2="1.2375e+7"/> <atom id="METHYLENE-THF-atom25" elementType="C" x2="-7145000.0" y2="4125000.0"/> <atom id="METHYLENE-THF-atom26" elementType="N" x2="-1.4292001e+7" y2="1.6501e+7"/> <atom id="METHYLENE-THF-atom27" elementType="N" x2="0.0" y2="1.6501e+7"/> <atom id="METHYLENE-THF-atom28" elementType="N" x2="-2.1436e+7" y2="4125000.0"/> <atom id="METHYLENE-THF-atom29" elementType="C" x2="-2.1436e+7" y2="1.2375e+7"/> <atom id="METHYLENE-THF-atom30" elementType="C" x2="-1.4291e+7" y2="-1000.0"/> <atom id="METHYLENE-THF-atom31" elementType="C" x2="7144000.0" y2="1.2375e+7"/> <atom id="METHYLENE-THF-atom32" elementType="N" x2="-2.8582e+7" y2="1.65e+7"/> <atom id="METHYLENE-THF-atom33" elementType="O" x2="-1.4291e+7" y2="-8251000.0"/> <atom id="METHYLENE-THF-atom34" elementType="H" x2="1.429e+7" y2="8251000.0"/> <bond id="METHYLENE-THF-bond1" atomRefs="METHYLENE-THF-atom1 METHYLENE-THF-atom17" order="1"/> <bond id="METHYLENE-THF-bond2" atomRefs="METHYLENE-THF-atom2 METHYLENE-THF-atom1" order="2"/> <bond id="METHYLENE-THF-bond3" atomRefs="METHYLENE-THF-atom8 METHYLENE-THF-atom1" order="1"/> <bond id="METHYLENE-THF-bond4" atomRefs="METHYLENE-THF-atom5 METHYLENE-THF-atom3" order="2"/> <bond id="METHYLENE-THF-bond5" atomRefs="METHYLENE-THF-atom3 METHYLENE-THF-atom8" order="1"/> <bond id="METHYLENE-THF-bond6" atomRefs="METHYLENE-THF-atom6 METHYLENE-THF-atom4" order="1"/> <bond id="METHYLENE-THF-bond7" atomRefs="METHYLENE-THF-atom4 METHYLENE-THF-atom8" order="2"/> <bond id="METHYLENE-THF-bond8" atomRefs="METHYLENE-THF-atom7 METHYLENE-THF-atom5" order="1"/> <bond id="METHYLENE-THF-bond9" atomRefs="METHYLENE-THF-atom7 METHYLENE-THF-atom6" order="2"/> <bond id="METHYLENE-THF-bond10" atomRefs="METHYLENE-THF-atom21 METHYLENE-THF-atom7" order="1"/> <bond id="METHYLENE-THF-bond11" atomRefs="METHYLENE-THF-atom11 METHYLENE-THF-atom9" order="2"/> <bond id="METHYLENE-THF-bond12" atomRefs="METHYLENE-THF-atom12 METHYLENE-THF-atom9" order="1"/> <bond id="METHYLENE-THF-bond13" atomRefs="METHYLENE-THF-atom16 METHYLENE-THF-atom9" order="1"/> <bond id="METHYLENE-THF-bond14" atomRefs="METHYLENE-THF-atom15 METHYLENE-THF-atom10" order="1"/> <bond id="METHYLENE-THF-bond15" atomRefs="METHYLENE-THF-atom13 METHYLENE-THF-atom10" order="2"/> <bond id="METHYLENE-THF-bond16" atomRefs="METHYLENE-THF-atom18 METHYLENE-THF-atom10" order="1"/> <bond id="METHYLENE-THF-bond17" atomRefs="METHYLENE-THF-atom14 METHYLENE-THF-atom12" order="1"/> <bond id="METHYLENE-THF-bond18" atomRefs="METHYLENE-THF-atom12 METHYLENE-THF-atom17" order="1"/> <bond id="METHYLENE-THF-bond19" atomRefs="METHYLENE-THF-atom15 METHYLENE-THF-atom14" order="1"/> <bond id="METHYLENE-THF-bond20" atomRefs="METHYLENE-THF-atom19 METHYLENE-THF-atom23" order="1"/> <bond id="METHYLENE-THF-bond21" atomRefs="METHYLENE-THF-atom22 METHYLENE-THF-atom20" order="1"/> <bond id="METHYLENE-THF-bond22" atomRefs="METHYLENE-THF-atom20 METHYLENE-THF-atom21" order="1"/> <bond id="METHYLENE-THF-bond23" atomRefs="METHYLENE-THF-atom19 METHYLENE-THF-atom21" order="1"/> <bond id="METHYLENE-THF-bond24" atomRefs="METHYLENE-THF-atom22 METHYLENE-THF-atom31" order="1"/> <bond id="METHYLENE-THF-bond25" atomRefs="METHYLENE-THF-atom22 METHYLENE-THF-atom34" order="1"/> <bond id="METHYLENE-THF-bond26" atomRefs="METHYLENE-THF-atom22 METHYLENE-THF-atom23" order="1"/> <bond id="METHYLENE-THF-bond27" atomRefs="METHYLENE-THF-atom23 METHYLENE-THF-atom25" order="1"/> <bond id="METHYLENE-THF-bond28" atomRefs="METHYLENE-THF-atom25 METHYLENE-THF-atom24" order="2"/> <bond id="METHYLENE-THF-bond29" atomRefs="METHYLENE-THF-atom26 METHYLENE-THF-atom24" order="1"/> <bond id="METHYLENE-THF-bond30" atomRefs="METHYLENE-THF-atom27 METHYLENE-THF-atom24" order="1"/> <bond id="METHYLENE-THF-bond31" atomRefs="METHYLENE-THF-atom30 METHYLENE-THF-atom25" order="1"/> <bond id="METHYLENE-THF-bond32" atomRefs="METHYLENE-THF-atom29 METHYLENE-THF-atom26" order="2"/> <bond id="METHYLENE-THF-bond33" atomRefs="METHYLENE-THF-atom31 METHYLENE-THF-atom27" order="1"/> <bond id="METHYLENE-THF-bond34" atomRefs="METHYLENE-THF-atom29 METHYLENE-THF-atom28" order="1"/> <bond id="METHYLENE-THF-bond35" atomRefs="METHYLENE-THF-atom30 METHYLENE-THF-atom28" order="1"/> <bond id="METHYLENE-THF-bond36" atomRefs="METHYLENE-THF-atom32 METHYLENE-THF-atom29" order="1"/> <bond id="METHYLENE-THF-bond37" atomRefs="METHYLENE-THF-atom33 METHYLENE-THF-atom30" order="2"/> <formula concise="H 21 N 7 O 6 C 20"/> 455.429 C2(N(CN1(C3(C(=O)NC(N)=NC(NC[CH]12)=3)))C4(=CC=C(C=C4)C(=O)NC(CCC([O-])=O)C([O-])=O))
<cml> <molecule id="Dermatan-NAcGal-46-disulfates" title="[dermatan]-4,6-di-O-sulfo-N-acetyl-D-galactosamine" formalCharge="-2" dictRef="dictDermatan-NAcGal-46-disulfates"> <atomArray> <atom id="Dermatan-NAcGal-46-disulfates-atom1" elementType="S" x2="1457.0" y2="1208.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom2" elementType="O" x2="1684.0" y2="1315.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom3" elementType="O" x2="1683.0" y2="1044.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom4" elementType="O" x2="1825.0" y2="1045.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom5" elementType="O" x2="1541.0" y2="1208.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom6" elementType="O" x2="1752.0" y2="1333.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom7" elementType="O" x2="1457.0" y2="1290.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom8" elementType="O" x2="1457.0" y2="1125.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom9" elementType="O" x2="1376.0" y2="1208.0" formalCharge="-1"/> <atom id="Dermatan-NAcGal-46-disulfates-atom10" elementType="N" x2="1825.0" y2="1208.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom11" elementType="C" x2="1684.0" y2="1209.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom12" elementType="C" x2="1755.0" y2="1168.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom13" elementType="C" x2="1612.0" y2="1167.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom14" elementType="C" x2="1755.0" y2="1085.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom15" elementType="C" x2="1612.0" y2="1085.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom16" elementType="C" x2="1541.0" y2="1044.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom17" elementType="C" x2="1825.0" y2="1291.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom18" elementType="C" x2="1897.0" y2="1332.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom19" elementType="R2" x2="1613.0" y2="1356.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom20" elementType="R1" x2="1825.0" y2="963.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom21" elementType="O" x2="1458.0" y2="1044.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom22" elementType="S" x2="1376.0" y2="1044.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom23" elementType="O" x2="1294.0" y2="1044.0" formalCharge="-1"/> <atom id="Dermatan-NAcGal-46-disulfates-atom24" elementType="O" x2="1376.0" y2="1126.0"/> <atom id="Dermatan-NAcGal-46-disulfates-atom25" elementType="O" x2="1376.0" y2="962.0"/> </atomArray> <bondArray> <bond id="Dermatan-NAcGal-46-disulfates-bond1" atomRefs="Dermatan-NAcGal-46-disulfates-atom1 Dermatan-NAcGal-46-disulfates-atom5" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond2" atomRefs="Dermatan-NAcGal-46-disulfates-atom1 Dermatan-NAcGal-46-disulfates-atom7" order="2"/> <bond id="Dermatan-NAcGal-46-disulfates-bond3" atomRefs="Dermatan-NAcGal-46-disulfates-atom1 Dermatan-NAcGal-46-disulfates-atom8" order="2"/> <bond id="Dermatan-NAcGal-46-disulfates-bond4" atomRefs="Dermatan-NAcGal-46-disulfates-atom1 Dermatan-NAcGal-46-disulfates-atom9" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond5" atomRefs="Dermatan-NAcGal-46-disulfates-atom11 Dermatan-NAcGal-46-disulfates-atom2" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond6" atomRefs="Dermatan-NAcGal-46-disulfates-atom3 Dermatan-NAcGal-46-disulfates-atom14" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond7" atomRefs="Dermatan-NAcGal-46-disulfates-atom3 Dermatan-NAcGal-46-disulfates-atom15" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond8" atomRefs="Dermatan-NAcGal-46-disulfates-atom14 Dermatan-NAcGal-46-disulfates-atom4" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond9" atomRefs="Dermatan-NAcGal-46-disulfates-atom13 Dermatan-NAcGal-46-disulfates-atom5" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond10" atomRefs="Dermatan-NAcGal-46-disulfates-atom6 Dermatan-NAcGal-46-disulfates-atom17" order="2"/> <bond id="Dermatan-NAcGal-46-disulfates-bond11" atomRefs="Dermatan-NAcGal-46-disulfates-atom12 Dermatan-NAcGal-46-disulfates-atom10" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond12" atomRefs="Dermatan-NAcGal-46-disulfates-atom10 Dermatan-NAcGal-46-disulfates-atom17" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond13" atomRefs="Dermatan-NAcGal-46-disulfates-atom11 Dermatan-NAcGal-46-disulfates-atom12" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond14" atomRefs="Dermatan-NAcGal-46-disulfates-atom11 Dermatan-NAcGal-46-disulfates-atom13" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond15" atomRefs="Dermatan-NAcGal-46-disulfates-atom12 Dermatan-NAcGal-46-disulfates-atom14" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond16" atomRefs="Dermatan-NAcGal-46-disulfates-atom13 Dermatan-NAcGal-46-disulfates-atom15" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond17" atomRefs="Dermatan-NAcGal-46-disulfates-atom15 Dermatan-NAcGal-46-disulfates-atom16" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond18" atomRefs="Dermatan-NAcGal-46-disulfates-atom17 Dermatan-NAcGal-46-disulfates-atom18" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond19" atomRefs="Dermatan-NAcGal-46-disulfates-atom2 Dermatan-NAcGal-46-disulfates-atom19" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond20" atomRefs="Dermatan-NAcGal-46-disulfates-atom4 Dermatan-NAcGal-46-disulfates-atom20" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond21" atomRefs="Dermatan-NAcGal-46-disulfates-atom16 Dermatan-NAcGal-46-disulfates-atom21" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond22" atomRefs="Dermatan-NAcGal-46-disulfates-atom21 Dermatan-NAcGal-46-disulfates-atom22" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond23" atomRefs="Dermatan-NAcGal-46-disulfates-atom22 Dermatan-NAcGal-46-disulfates-atom23" order="1"/> <bond id="Dermatan-NAcGal-46-disulfates-bond24" atomRefs="Dermatan-NAcGal-46-disulfates-atom22 Dermatan-NAcGal-46-disulfates-atom24" order="2"/> <bond id="Dermatan-NAcGal-46-disulfates-bond25" atomRefs="Dermatan-NAcGal-46-disulfates-atom22 Dermatan-NAcGal-46-disulfates-atom25" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(OS(=O)(=O)[O-])C1(C(C(C(C(O[R1])O1)NC(C)=O)O[R2])OS([O-])(=O)=O)</string> </molecule> </cml>
<cml> <molecule id="3b-hydroxy-D5-steroids" title="a 3beta-hydroxy-delta5-steroid" formalCharge="0" dictRef="dict3b-hydroxy-D5-steroids"> <atomArray> <atom id="3b-hydroxy-D5-steroids-atom1" elementType="C" x2="3637.0" y2="-3500.0"/> <atom id="3b-hydroxy-D5-steroids-atom2" elementType="C" x2="7275.0" y2="-5600.0"/> <atom id="3b-hydroxy-D5-steroids-atom3" elementType="O" x2="0.0" y2="0.0"/> <atom id="3b-hydroxy-D5-steroids-atom4" elementType="R" x2="9039.0" y2="-5964.0"/> <atom id="3b-hydroxy-D5-steroids-atom5" elementType="C" x2="4850.0" y2="0.0"/> <atom id="3b-hydroxy-D5-steroids-atom6" elementType="C" x2="6062.0" y2="-700.0"/> <atom id="3b-hydroxy-D5-steroids-atom7" elementType="C" x2="9429.0" y2="-3500.0"/> <atom id="3b-hydroxy-D5-steroids-atom8" elementType="C" x2="1212.0" y2="-2100.0"/> <atom id="3b-hydroxy-D5-steroids-atom9" elementType="C" x2="8606.0" y2="-2367.0"/> <atom id="3b-hydroxy-D5-steroids-atom10" elementType="C" x2="4850.0" y2="-4200.0"/> <atom id="3b-hydroxy-D5-steroids-atom11" elementType="C" x2="2425.0" y2="-2800.0"/> <atom id="3b-hydroxy-D5-steroids-atom12" elementType="C" x2="6062.0" y2="-4900.0"/> <atom id="3b-hydroxy-D5-steroids-atom13" elementType="C" x2="2425.0" y2="0.0"/> <atom id="3b-hydroxy-D5-steroids-atom14" elementType="C" x2="3637.0" y2="-700.0"/> <atom id="3b-hydroxy-D5-steroids-atom15" elementType="C" x2="1212.0" y2="-700.0"/> <atom id="3b-hydroxy-D5-steroids-atom16" elementType="C" x2="8606.0" y2="-4633.0"/> <atom id="3b-hydroxy-D5-steroids-atom17" elementType="C" x2="6062.0" y2="-2100.0"/> <atom id="3b-hydroxy-D5-steroids-atom18" elementType="C" x2="4850.0" y2="-2800.0"/> <atom id="3b-hydroxy-D5-steroids-atom19" elementType="C" x2="7275.0" y2="-2800.0"/> <atom id="3b-hydroxy-D5-steroids-atom20" elementType="C" x2="3637.0" y2="-2100.0"/> <atom id="3b-hydroxy-D5-steroids-atom21" elementType="C" x2="7275.0" y2="-4200.0"/> </atomArray> <bondArray> <bond id="3b-hydroxy-D5-steroids-bond1" atomRefs="3b-hydroxy-D5-steroids-atom19 3b-hydroxy-D5-steroids-atom21" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond2" atomRefs="3b-hydroxy-D5-steroids-atom18 3b-hydroxy-D5-steroids-atom20" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond3" atomRefs="3b-hydroxy-D5-steroids-atom17 3b-hydroxy-D5-steroids-atom19" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond4" atomRefs="3b-hydroxy-D5-steroids-atom17 3b-hydroxy-D5-steroids-atom18" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond5" atomRefs="3b-hydroxy-D5-steroids-atom16 3b-hydroxy-D5-steroids-atom21" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond6" atomRefs="3b-hydroxy-D5-steroids-atom14 3b-hydroxy-D5-steroids-atom20" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond7" atomRefs="3b-hydroxy-D5-steroids-atom13 3b-hydroxy-D5-steroids-atom15" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond8" atomRefs="3b-hydroxy-D5-steroids-atom13 3b-hydroxy-D5-steroids-atom14" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond9" atomRefs="3b-hydroxy-D5-steroids-atom12 3b-hydroxy-D5-steroids-atom21" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond10" atomRefs="3b-hydroxy-D5-steroids-atom11 3b-hydroxy-D5-steroids-atom20" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond11" atomRefs="3b-hydroxy-D5-steroids-atom10 3b-hydroxy-D5-steroids-atom18" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond12" atomRefs="3b-hydroxy-D5-steroids-atom10 3b-hydroxy-D5-steroids-atom12" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond13" atomRefs="3b-hydroxy-D5-steroids-atom9 3b-hydroxy-D5-steroids-atom19" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond14" atomRefs="3b-hydroxy-D5-steroids-atom8 3b-hydroxy-D5-steroids-atom15" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond15" atomRefs="3b-hydroxy-D5-steroids-atom8 3b-hydroxy-D5-steroids-atom11" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond16" atomRefs="3b-hydroxy-D5-steroids-atom7 3b-hydroxy-D5-steroids-atom16" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond17" atomRefs="3b-hydroxy-D5-steroids-atom7 3b-hydroxy-D5-steroids-atom9" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond18" atomRefs="3b-hydroxy-D5-steroids-atom6 3b-hydroxy-D5-steroids-atom17" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond19" atomRefs="3b-hydroxy-D5-steroids-atom5 3b-hydroxy-D5-steroids-atom14" order="2"/> <bond id="3b-hydroxy-D5-steroids-bond20" atomRefs="3b-hydroxy-D5-steroids-atom5 3b-hydroxy-D5-steroids-atom6" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond21" atomRefs="3b-hydroxy-D5-steroids-atom4 3b-hydroxy-D5-steroids-atom16" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond22" atomRefs="3b-hydroxy-D5-steroids-atom15 3b-hydroxy-D5-steroids-atom3" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond23" atomRefs="3b-hydroxy-D5-steroids-atom2 3b-hydroxy-D5-steroids-atom21" order="1"/> <bond id="3b-hydroxy-D5-steroids-bond24" atomRefs="3b-hydroxy-D5-steroids-atom1 3b-hydroxy-D5-steroids-atom20" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC34(CCC(O)CC(=CCC1(C(CCC2(C)(C([R])CCC12))3))4)</string> </molecule> </cml>
<atom id="GLY-atom1" elementType="C" x2="-3586.0" y2="-2480.0"/> <atom id="GLY-atom2" elementType="N" x2="10724.0" y2="-2444.0" formalCharge="1"/> <atom id="GLY-atom3" elementType="O" x2="-10759.0" y2="1659.0"/> <atom id="GLY-atom4" elementType="O" x2="-3586.0" y2="-10759.0" formalCharge="-1"/> <atom id="GLY-atom5" elementType="C" x2="3551.0" y2="1659.0"/> <bond id="GLY-bond1" atomRefs="GLY-atom5 GLY-atom1" order="1"/> <bond id="GLY-bond2" atomRefs="GLY-atom4 GLY-atom1" order="1"/> <bond id="GLY-bond3" atomRefs="GLY-atom3 GLY-atom1" order="2"/> <bond id="GLY-bond4" atomRefs="GLY-atom2 GLY-atom5" order="1"/> <formula concise="H 5 O 2 N 1 C 2"/> 75.067 C(=O)([O-])C[N+]
<atom id="Dermatan-sulfate-disaccharides-atom1" elementType="O" x2="-22568.0" y2="-50827.0"/> <atom id="Dermatan-sulfate-disaccharides-atom2" elementType="C" x2="-29713.0" y2="-46702.0"/> <atom id="Dermatan-sulfate-disaccharides-atom3" elementType="C" x2="-29713.0" y2="-38452.0"/> <atom id="Dermatan-sulfate-disaccharides-atom4" elementType="C" x2="-22568.0" y2="-34327.0"/> <atom id="Dermatan-sulfate-disaccharides-atom5" elementType="C" x2="-15424.0" y2="-38452.0"/> <atom id="Dermatan-sulfate-disaccharides-atom6" elementType="C" x2="-15424.0" y2="-46702.0"/> <atom id="Dermatan-sulfate-disaccharides-atom7" elementType="O" x2="-22568.0" y2="-22820.0"/> <atom id="Dermatan-sulfate-disaccharides-atom8" elementType="C" x2="-31892.0" y2="-13845.0"/> <atom id="Dermatan-sulfate-disaccharides-atom9" elementType="O" x2="-39036.0" y2="-17970.0"/> <atom id="Dermatan-sulfate-disaccharides-atom10" elementType="C" x2="-46181.0" y2="-13845.0"/> <atom id="Dermatan-sulfate-disaccharides-atom11" elementType="C" x2="-46181.0" y2="-5595.0"/> <atom id="Dermatan-sulfate-disaccharides-atom12" elementType="C" x2="-39036.0" y2="-1470.0"/> <atom id="Dermatan-sulfate-disaccharides-atom13" elementType="C" x2="-31892.0" y2="-5595.0"/> <atom id="Dermatan-sulfate-disaccharides-atom14" elementType="O" x2="-8279.0" y2="-50827.0"/> <atom id="Dermatan-sulfate-disaccharides-atom15" elementType="N" x2="-8279.0" y2="-34327.0"/> <atom id="Dermatan-sulfate-disaccharides-atom16" elementType="O" x2="-24747.0" y2="-1470.0"/> <atom id="Dermatan-sulfate-disaccharides-atom17" elementType="O" x2="-53326.0" y2="-1470.0"/> <atom id="Dermatan-sulfate-disaccharides-atom18" elementType="C" x2="-53326.0" y2="-17970.0"/> <atom id="Dermatan-sulfate-disaccharides-atom19" elementType="O" x2="-39036.0" y2="6780.0"/> <atom id="Dermatan-sulfate-disaccharides-atom20" elementType="O" x2="-36858.0" y2="-34327.0"/> <atom id="Dermatan-sulfate-disaccharides-atom21" elementType="C" x2="-36858.0" y2="-50827.0"/> <atom id="Dermatan-sulfate-disaccharides-atom22" elementType="O" x2="-36858.0" y2="-59077.0"/> <atom id="Dermatan-sulfate-disaccharides-atom23" elementType="O" x2="-53326.0" y2="-26220.0"/> <atom id="Dermatan-sulfate-disaccharides-atom24" elementType="O" x2="-60471.0" y2="-13845.0"/> <atom id="Dermatan-sulfate-disaccharides-atom25" elementType="C" x2="-8279.0" y2="-26077.0"/> <atom id="Dermatan-sulfate-disaccharides-atom26" elementType="O" x2="-15424.0" y2="-21952.0"/> <atom id="Dermatan-sulfate-disaccharides-atom27" elementType="C" x2="-1134.0" y2="-21952.0"/> <atom id="Dermatan-sulfate-disaccharides-atom28" elementType="S" x2="-16497.0" y2="-1470.0"/> <atom id="Dermatan-sulfate-disaccharides-atom29" elementType="O" x2="-8247.0" y2="-1470.0" formalCharge="-1"/> <atom id="Dermatan-sulfate-disaccharides-atom30" elementType="O" x2="-16497.0" y2="-9720.0"/> <atom id="Dermatan-sulfate-disaccharides-atom31" elementType="O" x2="-16497.0" y2="6780.0"/> <atom id="Dermatan-sulfate-disaccharides-atom32" elementType="S" x2="-45108.0" y2="-34327.0"/> <atom id="Dermatan-sulfate-disaccharides-atom33" elementType="O" x2="-53358.0" y2="-34327.0" formalCharge="-1"/> <atom id="Dermatan-sulfate-disaccharides-atom34" elementType="O" x2="-45108.0" y2="-42577.0"/> <atom id="Dermatan-sulfate-disaccharides-atom35" elementType="O" x2="-45108.0" y2="-26077.0"/> <bond id="Dermatan-sulfate-disaccharides-bond1" atomRefs="Dermatan-sulfate-disaccharides-atom1 Dermatan-sulfate-disaccharides-atom2" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond2" atomRefs="Dermatan-sulfate-disaccharides-atom2 Dermatan-sulfate-disaccharides-atom3" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond3" atomRefs="Dermatan-sulfate-disaccharides-atom3 Dermatan-sulfate-disaccharides-atom4" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond4" atomRefs="Dermatan-sulfate-disaccharides-atom4 Dermatan-sulfate-disaccharides-atom5" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond5" atomRefs="Dermatan-sulfate-disaccharides-atom5 Dermatan-sulfate-disaccharides-atom6" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond6" atomRefs="Dermatan-sulfate-disaccharides-atom1 Dermatan-sulfate-disaccharides-atom6" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond7" atomRefs="Dermatan-sulfate-disaccharides-atom4 Dermatan-sulfate-disaccharides-atom7" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond8" atomRefs="Dermatan-sulfate-disaccharides-atom8 Dermatan-sulfate-disaccharides-atom7" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond9" atomRefs="Dermatan-sulfate-disaccharides-atom13 Dermatan-sulfate-disaccharides-atom8" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond10" atomRefs="Dermatan-sulfate-disaccharides-atom9 Dermatan-sulfate-disaccharides-atom8" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond11" atomRefs="Dermatan-sulfate-disaccharides-atom9 Dermatan-sulfate-disaccharides-atom10" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond12" atomRefs="Dermatan-sulfate-disaccharides-atom10 Dermatan-sulfate-disaccharides-atom11" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond13" atomRefs="Dermatan-sulfate-disaccharides-atom11 Dermatan-sulfate-disaccharides-atom12" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond14" atomRefs="Dermatan-sulfate-disaccharides-atom12 Dermatan-sulfate-disaccharides-atom13" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond15" atomRefs="Dermatan-sulfate-disaccharides-atom6 Dermatan-sulfate-disaccharides-atom14" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond16" atomRefs="Dermatan-sulfate-disaccharides-atom5 Dermatan-sulfate-disaccharides-atom15" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond17" atomRefs="Dermatan-sulfate-disaccharides-atom13 Dermatan-sulfate-disaccharides-atom16" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond18" atomRefs="Dermatan-sulfate-disaccharides-atom11 Dermatan-sulfate-disaccharides-atom17" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond19" atomRefs="Dermatan-sulfate-disaccharides-atom10 Dermatan-sulfate-disaccharides-atom18" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond20" atomRefs="Dermatan-sulfate-disaccharides-atom12 Dermatan-sulfate-disaccharides-atom19" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond21" atomRefs="Dermatan-sulfate-disaccharides-atom3 Dermatan-sulfate-disaccharides-atom20" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond22" atomRefs="Dermatan-sulfate-disaccharides-atom2 Dermatan-sulfate-disaccharides-atom21" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond23" atomRefs="Dermatan-sulfate-disaccharides-atom21 Dermatan-sulfate-disaccharides-atom22" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond24" atomRefs="Dermatan-sulfate-disaccharides-atom18 Dermatan-sulfate-disaccharides-atom23" order="2"/> <bond id="Dermatan-sulfate-disaccharides-bond25" atomRefs="Dermatan-sulfate-disaccharides-atom18 Dermatan-sulfate-disaccharides-atom24" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond26" atomRefs="Dermatan-sulfate-disaccharides-atom15 Dermatan-sulfate-disaccharides-atom25" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond27" atomRefs="Dermatan-sulfate-disaccharides-atom25 Dermatan-sulfate-disaccharides-atom26" order="2"/> <bond id="Dermatan-sulfate-disaccharides-bond28" atomRefs="Dermatan-sulfate-disaccharides-atom25 Dermatan-sulfate-disaccharides-atom27" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond29" atomRefs="Dermatan-sulfate-disaccharides-atom16 Dermatan-sulfate-disaccharides-atom28" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond30" atomRefs="Dermatan-sulfate-disaccharides-atom28 Dermatan-sulfate-disaccharides-atom29" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond31" atomRefs="Dermatan-sulfate-disaccharides-atom28 Dermatan-sulfate-disaccharides-atom30" order="2"/> <bond id="Dermatan-sulfate-disaccharides-bond32" atomRefs="Dermatan-sulfate-disaccharides-atom28 Dermatan-sulfate-disaccharides-atom31" order="2"/> <bond id="Dermatan-sulfate-disaccharides-bond33" atomRefs="Dermatan-sulfate-disaccharides-atom20 Dermatan-sulfate-disaccharides-atom32" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond34" atomRefs="Dermatan-sulfate-disaccharides-atom32 Dermatan-sulfate-disaccharides-atom33" order="1"/> <bond id="Dermatan-sulfate-disaccharides-bond35" atomRefs="Dermatan-sulfate-disaccharides-atom32 Dermatan-sulfate-disaccharides-atom34" order="2"/> <bond id="Dermatan-sulfate-disaccharides-bond36" atomRefs="Dermatan-sulfate-disaccharides-atom32 Dermatan-sulfate-disaccharides-atom35" order="2"/> <formula concise="H 21 S 2 N 1 C 14 O 18"/> 555.436 C(O)(=O)C1(C(O)C(O)C(OS(=O)(=O)[O-])C(O1)OC2(C(NC(C)=O)C(O)OC(CO)C(OS(=O)(=O)[O-])2))
<atom id="ENOL-PHENYLPYRUVATE-atom1" elementType="C" x2="2364.0" y2="412.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom2" elementType="C" x2="3079.0" y2="825.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom3" elementType="C" x2="2364.0" y2="-412.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom4" elementType="C" x2="3079.0" y2="1650.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom5" elementType="O" x2="3793.0" y2="412.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom6" elementType="C" x2="1650.0" y2="-825.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom7" elementType="C" x2="3079.0" y2="-825.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom8" elementType="O" x2="3793.0" y2="2062.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom9" elementType="O" x2="2364.0" y2="2062.0" formalCharge="-1"/> <atom id="ENOL-PHENYLPYRUVATE-atom10" elementType="C" x2="1650.0" y2="-1650.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom11" elementType="C" x2="3079.0" y2="-1650.0"/> <atom id="ENOL-PHENYLPYRUVATE-atom12" elementType="C" x2="2364.0" y2="-2062.0"/> <bond id="ENOL-PHENYLPYRUVATE-bond1" atomRefs="ENOL-PHENYLPYRUVATE-atom1 ENOL-PHENYLPYRUVATE-atom2" order="2"/> <bond id="ENOL-PHENYLPYRUVATE-bond2" atomRefs="ENOL-PHENYLPYRUVATE-atom1 ENOL-PHENYLPYRUVATE-atom3" order="1"/> <bond id="ENOL-PHENYLPYRUVATE-bond3" atomRefs="ENOL-PHENYLPYRUVATE-atom2 ENOL-PHENYLPYRUVATE-atom4" order="1"/> <bond id="ENOL-PHENYLPYRUVATE-bond4" atomRefs="ENOL-PHENYLPYRUVATE-atom2 ENOL-PHENYLPYRUVATE-atom5" order="1"/> <bond id="ENOL-PHENYLPYRUVATE-bond5" atomRefs="ENOL-PHENYLPYRUVATE-atom3 ENOL-PHENYLPYRUVATE-atom6" order="2"/> <bond id="ENOL-PHENYLPYRUVATE-bond6" atomRefs="ENOL-PHENYLPYRUVATE-atom3 ENOL-PHENYLPYRUVATE-atom7" order="1"/> <bond id="ENOL-PHENYLPYRUVATE-bond7" atomRefs="ENOL-PHENYLPYRUVATE-atom4 ENOL-PHENYLPYRUVATE-atom8" order="2"/> <bond id="ENOL-PHENYLPYRUVATE-bond8" atomRefs="ENOL-PHENYLPYRUVATE-atom4 ENOL-PHENYLPYRUVATE-atom9" order="1"/> <bond id="ENOL-PHENYLPYRUVATE-bond9" atomRefs="ENOL-PHENYLPYRUVATE-atom6 ENOL-PHENYLPYRUVATE-atom10" order="1"/> <bond id="ENOL-PHENYLPYRUVATE-bond10" atomRefs="ENOL-PHENYLPYRUVATE-atom7 ENOL-PHENYLPYRUVATE-atom11" order="2"/> <bond id="ENOL-PHENYLPYRUVATE-bond11" atomRefs="ENOL-PHENYLPYRUVATE-atom10 ENOL-PHENYLPYRUVATE-atom12" order="2"/> <bond id="ENOL-PHENYLPYRUVATE-bond12" atomRefs="ENOL-PHENYLPYRUVATE-atom11 ENOL-PHENYLPYRUVATE-atom12" order="1"/> <formula concise="H 7 O 3 C 9"/> 163.152 C([O-])(=O)C(O)=CC1(C=CC=CC=1)
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id="MALTOHEXAOSE-bond52" atomRefs="MALTOHEXAOSE-atom15 MALTOHEXAOSE-atom16" order="1"/> <bond id="MALTOHEXAOSE-bond53" atomRefs="MALTOHEXAOSE-atom14 MALTOHEXAOSE-atom20" order="1"/> <bond id="MALTOHEXAOSE-bond54" atomRefs="MALTOHEXAOSE-atom14 MALTOHEXAOSE-atom15" order="1"/> <bond id="MALTOHEXAOSE-bond55" atomRefs="MALTOHEXAOSE-atom13 MALTOHEXAOSE-atom22" order="1"/> <bond id="MALTOHEXAOSE-bond56" atomRefs="MALTOHEXAOSE-atom13 MALTOHEXAOSE-atom14" order="1"/> <bond id="MALTOHEXAOSE-bond57" atomRefs="MALTOHEXAOSE-atom12 MALTOHEXAOSE-atom17" order="1"/> <bond id="MALTOHEXAOSE-bond58" atomRefs="MALTOHEXAOSE-atom12 MALTOHEXAOSE-atom13" order="1"/> <bond id="MALTOHEXAOSE-bond59" atomRefs="MALTOHEXAOSE-atom18 MALTOHEXAOSE-atom12" order="1"/> <bond id="MALTOHEXAOSE-bond60" atomRefs="MALTOHEXAOSE-atom16 MALTOHEXAOSE-atom11" order="1"/> <bond id="MALTOHEXAOSE-bond61" atomRefs="MALTOHEXAOSE-atom6 MALTOHEXAOSE-atom8" order="1"/> <bond id="MALTOHEXAOSE-bond62" atomRefs="MALTOHEXAOSE-atom1 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C(C1(OC(C(C(C1OC2(C(C(C(C(O2)CO)OC3(C(C(C(C(O3)CO)OC4(C(C(C(C(O4)CO)O)O)O))O)O))O)O))O)O)OC5(C(OC(C(C5O)O)OC6(C(OC(C(C6O)O)O)CO))CO)))O
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id="TRANS-3-METHYL-GLUTACONYL-COA-bond5" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom54 TRANS-3-METHYL-GLUTACONYL-COA-atom13" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond6" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom54 TRANS-3-METHYL-GLUTACONYL-COA-atom56" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond7" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom53 TRANS-3-METHYL-GLUTACONYL-COA-atom25" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond8" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom52 TRANS-3-METHYL-GLUTACONYL-COA-atom21" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond9" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom51 TRANS-3-METHYL-GLUTACONYL-COA-atom44" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond10" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom50 TRANS-3-METHYL-GLUTACONYL-COA-atom55" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond11" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom49 TRANS-3-METHYL-GLUTACONYL-COA-atom54" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond12" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom48 TRANS-3-METHYL-GLUTACONYL-COA-atom30" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond13" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom47 TRANS-3-METHYL-GLUTACONYL-COA-atom20" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond14" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom26 TRANS-3-METHYL-GLUTACONYL-COA-atom46" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond15" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom45 TRANS-3-METHYL-GLUTACONYL-COA-atom28" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond16" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom44 TRANS-3-METHYL-GLUTACONYL-COA-atom22" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond17" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom43 TRANS-3-METHYL-GLUTACONYL-COA-atom9" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond18" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom36 TRANS-3-METHYL-GLUTACONYL-COA-atom43" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond19" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom42 TRANS-3-METHYL-GLUTACONYL-COA-atom48" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond20" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom41 TRANS-3-METHYL-GLUTACONYL-COA-atom5" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond21" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom40 TRANS-3-METHYL-GLUTACONYL-COA-atom55" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond22" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom39 TRANS-3-METHYL-GLUTACONYL-COA-atom17" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond23" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom38 TRANS-3-METHYL-GLUTACONYL-COA-atom7" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond24" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom37 TRANS-3-METHYL-GLUTACONYL-COA-atom25" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond25" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom46 TRANS-3-METHYL-GLUTACONYL-COA-atom36" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond26" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom35 TRANS-3-METHYL-GLUTACONYL-COA-atom57" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond27" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom34 TRANS-3-METHYL-GLUTACONYL-COA-atom16" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond28" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom33 TRANS-3-METHYL-GLUTACONYL-COA-atom45" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond29" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom32 TRANS-3-METHYL-GLUTACONYL-COA-atom55" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond30" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom31 TRANS-3-METHYL-GLUTACONYL-COA-atom3" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond31" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom30 TRANS-3-METHYL-GLUTACONYL-COA-atom45" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond32" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom29 TRANS-3-METHYL-GLUTACONYL-COA-atom45" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond33" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom28 TRANS-3-METHYL-GLUTACONYL-COA-atom49" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond34" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom27 TRANS-3-METHYL-GLUTACONYL-COA-atom53" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond35" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom25 TRANS-3-METHYL-GLUTACONYL-COA-atom6" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond36" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom24 TRANS-3-METHYL-GLUTACONYL-COA-atom16" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond37" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom36 TRANS-3-METHYL-GLUTACONYL-COA-atom23" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond38" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom23 TRANS-3-METHYL-GLUTACONYL-COA-atom11" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond39" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom22 TRANS-3-METHYL-GLUTACONYL-COA-atom39" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond40" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom21 TRANS-3-METHYL-GLUTACONYL-COA-atom51" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond41" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom20 TRANS-3-METHYL-GLUTACONYL-COA-atom24" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond42" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom19 TRANS-3-METHYL-GLUTACONYL-COA-atom48" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond43" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom18 TRANS-3-METHYL-GLUTACONYL-COA-atom21" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond44" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom17 TRANS-3-METHYL-GLUTACONYL-COA-atom14" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond45" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom16 TRANS-3-METHYL-GLUTACONYL-COA-atom52" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond46" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom15 TRANS-3-METHYL-GLUTACONYL-COA-atom48" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond47" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom14 TRANS-3-METHYL-GLUTACONYL-COA-atom35" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond48" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom13 TRANS-3-METHYL-GLUTACONYL-COA-atom1" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond49" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom12 TRANS-3-METHYL-GLUTACONYL-COA-atom23" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond50" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom11 TRANS-3-METHYL-GLUTACONYL-COA-atom41" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond51" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom9 TRANS-3-METHYL-GLUTACONYL-COA-atom26" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond52" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom8 TRANS-3-METHYL-GLUTACONYL-COA-atom17" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond53" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom7 TRANS-3-METHYL-GLUTACONYL-COA-atom53" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond54" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom6 TRANS-3-METHYL-GLUTACONYL-COA-atom19" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond55" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom5 TRANS-3-METHYL-GLUTACONYL-COA-atom46" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond56" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom4 TRANS-3-METHYL-GLUTACONYL-COA-atom25" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond57" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom2 TRANS-3-METHYL-GLUTACONYL-COA-atom20" order="2"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond58" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom1 TRANS-3-METHYL-GLUTACONYL-COA-atom26" order="1"/> <bond id="TRANS-3-METHYL-GLUTACONYL-COA-bond59" atomRefs="TRANS-3-METHYL-GLUTACONYL-COA-atom1 TRANS-3-METHYL-GLUTACONYL-COA-atom3" order="1"/> <formula concise="H 37 S 1 P 3 N 7 O 19 C 27"/> 888.606 CC(COP([O-])(=O)OP(=O)([O-])OCC3(C(C(C(N2(C=NC1(C(N)=NC=NC=12)))O3)O)OP([O-])([O-])=O))(C)C(C(=O)NCCC(=O)NCCSC(=O)C=C(CC(=O)[O-])C)O
<cml> <molecule id="Aliphatic-Amines" title="an aliphatic amine" formalCharge="1" dictRef="dictAliphatic-Amines"> <atomArray> <atom id="Aliphatic-Amines-atom1" elementType="R" x2="-3294.0" y2="-2093.0"/> <atom id="Aliphatic-Amines-atom2" elementType="C" x2="-2579.0" y2="-1680.0"/> <atom id="Aliphatic-Amines-atom3" elementType="N" x2="-1864.0" y2="-2093.0" formalCharge="1"/> </atomArray> <bondArray> <bond id="Aliphatic-Amines-bond1" atomRefs="Aliphatic-Amines-atom1 Aliphatic-Amines-atom2" order="1"/> <bond id="Aliphatic-Amines-bond2" atomRefs="Aliphatic-Amines-atom2 Aliphatic-Amines-atom3" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([N+])[R]</string> </molecule> </cml>
<atom id="THYMIDINE-atom1" elementType="C" x2="-13104.0" y2="-23254.0"/> <atom id="THYMIDINE-atom2" elementType="N" x2="3659.0" y2="19359.0"/> <atom id="THYMIDINE-atom3" elementType="C" x2="3659.0" y2="11568.0"/> <atom id="THYMIDINE-atom4" elementType="O" x2="-9090.0" y2="-10387.0"/> <atom id="THYMIDINE-atom5" elementType="C" x2="-16290.0" y2="-15818.0"/> <atom id="THYMIDINE-atom6" elementType="O" x2="-32817.0" y2="-15227.0"/> <atom id="THYMIDINE-atom7" elementType="C" x2="-24199.0" y2="-10977.0"/> <atom id="THYMIDINE-atom8" elementType="O" x2="-13104.0" y2="-32817.0"/> <atom id="THYMIDINE-atom9" elementType="C" x2="17236.0" y2="11568.0"/> <atom id="THYMIDINE-atom10" elementType="C" x2="25853.0" y2="23609.0"/> <atom id="THYMIDINE-atom11" elementType="O" x2="10505.0" y2="32699.0"/> <atom id="THYMIDINE-atom12" elementType="O" x2="-4722.0" y2="7082.0"/> <atom id="THYMIDINE-atom13" elementType="C" x2="-4604.0" y2="-23254.0"/> <atom id="THYMIDINE-atom14" elementType="N" x2="10505.0" y2="7909.0"/> <atom id="THYMIDINE-atom15" elementType="C" x2="17236.0" y2="19359.0"/> <atom id="THYMIDINE-atom16" elementType="C" x2="10505.0" y2="23136.0"/> <atom id="THYMIDINE-atom17" elementType="C" x2="-1890.0" y2="-15463.0"/> <bond id="THYMIDINE-bond1" atomRefs="THYMIDINE-atom17 THYMIDINE-atom14" order="1"/> <bond id="THYMIDINE-bond2" atomRefs="THYMIDINE-atom16 THYMIDINE-atom2" order="1"/> <bond id="THYMIDINE-bond3" atomRefs="THYMIDINE-atom15 THYMIDINE-atom16" order="1"/> <bond id="THYMIDINE-bond4" atomRefs="THYMIDINE-atom14 THYMIDINE-atom9" order="1"/> <bond id="THYMIDINE-bond5" atomRefs="THYMIDINE-atom13 THYMIDINE-atom17" order="1"/> <bond id="THYMIDINE-bond6" atomRefs="THYMIDINE-atom12 THYMIDINE-atom3" order="2"/> <bond id="THYMIDINE-bond7" atomRefs="THYMIDINE-atom11 THYMIDINE-atom16" order="2"/> <bond id="THYMIDINE-bond8" atomRefs="THYMIDINE-atom10 THYMIDINE-atom15" order="1"/> <bond id="THYMIDINE-bond9" atomRefs="THYMIDINE-atom9 THYMIDINE-atom15" order="2"/> <bond id="THYMIDINE-bond10" atomRefs="THYMIDINE-atom8 THYMIDINE-atom1" order="1"/> <bond id="THYMIDINE-bond11" atomRefs="THYMIDINE-atom7 THYMIDINE-atom5" order="1"/> <bond id="THYMIDINE-bond12" atomRefs="THYMIDINE-atom6 THYMIDINE-atom7" order="1"/> <bond id="THYMIDINE-bond13" atomRefs="THYMIDINE-atom5 THYMIDINE-atom4" order="1"/> <bond id="THYMIDINE-bond14" atomRefs="THYMIDINE-atom5 THYMIDINE-atom1" order="1"/> <bond id="THYMIDINE-bond15" atomRefs="THYMIDINE-atom4 THYMIDINE-atom17" order="1"/> <bond id="THYMIDINE-bond16" atomRefs="THYMIDINE-atom3 THYMIDINE-atom14" order="1"/> <bond id="THYMIDINE-bond17" atomRefs="THYMIDINE-atom2 THYMIDINE-atom3" order="1"/> <bond id="THYMIDINE-bond18" atomRefs="THYMIDINE-atom1 THYMIDINE-atom13" order="1"/> <formula concise="H 14 O 5 N 2 C 10"/> 242.231 CC1(=CN(C(NC(=O)1)=O)C2(OC(C(C2)O)CO))
<atom id="CYS-atom1" elementType="N" x2="16467.0" y2="-570.0" formalCharge="1"/> <atom id="CYS-atom2" elementType="O" x2="9207.0" y2="-21079.0"/> <atom id="CYS-atom3" elementType="O" x2="1997.0" y2="-8830.0" formalCharge="-1"/> <atom id="CYS-atom4" elementType="S" x2="30756.0" y2="-8830.0"/> <atom id="CYS-atom5" elementType="C" x2="23547.0" y2="-12820.0"/> <atom id="CYS-atom6" elementType="C" x2="9207.0" y2="-12820.0"/> <atom id="CYS-atom7" elementType="C" x2="16467.0" y2="-8830.0"/> <bond id="CYS-bond1" atomRefs="CYS-atom7 CYS-atom1" order="1"/> <bond id="CYS-bond2" atomRefs="CYS-atom2 CYS-atom6" order="2"/> <bond id="CYS-bond3" atomRefs="CYS-atom3 CYS-atom6" order="1"/> <bond id="CYS-bond4" atomRefs="CYS-atom4 CYS-atom5" order="1"/> <bond id="CYS-bond5" atomRefs="CYS-atom5 CYS-atom7" order="1"/> <bond id="CYS-bond6" atomRefs="CYS-atom6 CYS-atom7" order="1"/> <formula concise="H 7 C 3 S 1 O 2 N 1"/> 121.154 C(C(C([O-])=O)[N+])S
<atom id="L-KYNURENINE-atom1" elementType="N" x2="21129.0" y2="-26118.0"/> <atom id="L-KYNURENINE-atom2" elementType="N" x2="36174.0" y2="0.0" formalCharge="1"/> <atom id="L-KYNURENINE-atom3" elementType="O" x2="43020.0" y2="-21132.0"/> <atom id="L-KYNURENINE-atom4" elementType="O" x2="21299.0" y2="-1101.0"/> <atom id="L-KYNURENINE-atom5" elementType="O" x2="51219.0" y2="-12934.0" formalCharge="-1"/> <atom id="L-KYNURENINE-atom6" elementType="C" x2="0.0" y2="-21722.0"/> <atom id="L-KYNURENINE-atom7" elementType="C" x2="0.0" y2="-13439.0"/> <atom id="L-KYNURENINE-atom8" elementType="C" x2="7016.0" y2="-25780.0"/> <atom id="L-KYNURENINE-atom9" elementType="C" x2="7016.0" y2="-9299.0"/> <atom id="L-KYNURENINE-atom10" elementType="C" x2="28399.0" y2="-13439.0"/> <atom id="L-KYNURENINE-atom11" elementType="C" x2="43020.0" y2="-12934.0"/> <atom id="L-KYNURENINE-atom12" elementType="C" x2="21299.0" y2="-9299.0"/> <atom id="L-KYNURENINE-atom13" elementType="C" x2="14198.0" y2="-21722.0"/> <atom id="L-KYNURENINE-atom14" elementType="C" x2="14198.0" y2="-13439.0"/> <atom id="L-KYNURENINE-atom15" elementType="C" x2="36174.0" y2="-8201.0"/> <bond id="L-KYNURENINE-bond1" atomRefs="L-KYNURENINE-atom13 L-KYNURENINE-atom14" order="2"/> <bond id="L-KYNURENINE-bond2" atomRefs="L-KYNURENINE-atom12 L-KYNURENINE-atom14" order="1"/> <bond id="L-KYNURENINE-bond3" atomRefs="L-KYNURENINE-atom11 L-KYNURENINE-atom15" order="1"/> <bond id="L-KYNURENINE-bond4" atomRefs="L-KYNURENINE-atom10 L-KYNURENINE-atom15" order="1"/> <bond id="L-KYNURENINE-bond5" atomRefs="L-KYNURENINE-atom10 L-KYNURENINE-atom12" order="1"/> <bond id="L-KYNURENINE-bond6" atomRefs="L-KYNURENINE-atom14 L-KYNURENINE-atom9" order="1"/> <bond id="L-KYNURENINE-bond7" atomRefs="L-KYNURENINE-atom8 L-KYNURENINE-atom13" order="1"/> <bond id="L-KYNURENINE-bond8" atomRefs="L-KYNURENINE-atom9 L-KYNURENINE-atom7" order="2"/> <bond id="L-KYNURENINE-bond9" atomRefs="L-KYNURENINE-atom6 L-KYNURENINE-atom8" order="2"/> <bond id="L-KYNURENINE-bond10" atomRefs="L-KYNURENINE-atom7 L-KYNURENINE-atom6" order="1"/> <bond id="L-KYNURENINE-bond11" atomRefs="L-KYNURENINE-atom5 L-KYNURENINE-atom11" order="1"/> <bond id="L-KYNURENINE-bond12" atomRefs="L-KYNURENINE-atom4 L-KYNURENINE-atom12" order="2"/> <bond id="L-KYNURENINE-bond13" atomRefs="L-KYNURENINE-atom3 L-KYNURENINE-atom11" order="2"/> <bond id="L-KYNURENINE-bond14" atomRefs="L-KYNURENINE-atom2 L-KYNURENINE-atom15" order="1"/> <bond id="L-KYNURENINE-bond15" atomRefs="L-KYNURENINE-atom1 L-KYNURENINE-atom13" order="1"/> <formula concise="H 12 C 10 O 3 N 2"/> 208.216 C1(C=CC(C(=O)CC([N+])C(=O)[O-])=C(N)C=1)
<cml> <molecule id="Sphingomyelins" title="a sphingomyelin" formalCharge="0" dictRef="dictSphingomyelins"> <atomArray> <atom id="Sphingomyelins-atom1" elementType="C" x2="18845.0" y2="73852.0"/> <atom id="Sphingomyelins-atom2" elementType="C" x2="-45458.0" y2="77977.0"/> <atom id="Sphingomyelins-atom3" elementType="C" x2="11700.0" y2="77977.0"/> <atom id="Sphingomyelins-atom4" elementType="C" x2="-98491.0" y2="70832.0"/> <atom id="Sphingomyelins-atom5" elementType="O" x2="-66892.0" y2="73852.0"/> <atom id="Sphingomyelins-atom6" elementType="C" x2="-106741.0" y2="85122.0"/> <atom id="Sphingomyelins-atom7" elementType="O" x2="-66892.0" y2="65602.0"/> <atom id="Sphingomyelins-atom8" elementType="C" x2="40279.0" y2="77977.0"/> <atom id="Sphingomyelins-atom9" elementType="P" x2="-74037.0" y2="77977.0"/> <atom id="Sphingomyelins-atom10" elementType="C" x2="-9734.0" y2="73852.0"/> <atom id="Sphingomyelins-atom11" elementType="C" x2="-88326.0" y2="77977.0"/> <atom id="Sphingomyelins-atom12" elementType="C" x2="-16879.0" y2="77977.0"/> <atom id="Sphingomyelins-atom13" elementType="C" x2="-31168.0" y2="77977.0"/> <atom id="Sphingomyelins-atom14" elementType="C" x2="-59747.0" y2="77977.0"/> <atom id="Sphingomyelins-atom15" elementType="O" x2="-69912.0" y2="85122.0" formalCharge="-1"/> <atom id="Sphingomyelins-atom16" elementType="C" x2="47423.0" y2="73852.0"/> <atom id="Sphingomyelins-atom17" elementType="C" x2="-24024.0" y2="73852.0"/> <atom id="Sphingomyelins-atom18" elementType="O" x2="-78162.0" y2="70832.0"/> <atom id="Sphingomyelins-atom19" elementType="C" x2="33134.0" y2="73852.0"/> <atom id="Sphingomyelins-atom20" elementType="O" x2="-45458.0" y2="86227.0"/> <atom id="Sphingomyelins-atom21" elementType="C" x2="-95471.0" y2="82102.0"/> <atom id="Sphingomyelins-atom22" elementType="C" x2="-59747.0" y2="61477.0"/> <atom id="Sphingomyelins-atom23" elementType="C" x2="-52603.0" y2="73852.0"/> <atom id="Sphingomyelins-atom24" elementType="R" x2="-59747.0" y2="53227.0"/> <atom id="Sphingomyelins-atom25" elementType="C" x2="4555.0" y2="73852.0"/> <atom id="Sphingomyelins-atom26" elementType="O" x2="-81182.0" y2="82102.0"/> <atom id="Sphingomyelins-atom27" elementType="C" x2="-2590.0" y2="77977.0"/> <atom id="Sphingomyelins-atom28" elementType="C" x2="-109760.0" y2="73852.0"/> <atom id="Sphingomyelins-atom29" elementType="N" x2="-52603.0" y2="65602.0"/> <atom id="Sphingomyelins-atom30" elementType="C" x2="54568.0" y2="77977.0"/> <atom id="Sphingomyelins-atom31" elementType="C" x2="61713.0" y2="73852.0"/> <atom id="Sphingomyelins-atom32" elementType="C" x2="25989.0" y2="77977.0"/> <atom id="Sphingomyelins-atom33" elementType="C" x2="-38313.0" y2="73852.0"/> <atom id="Sphingomyelins-atom34" elementType="N" x2="-102616.0" y2="77977.0" formalCharge="1"/> </atomArray> <bondArray> <bond id="Sphingomyelins-bond1" atomRefs="Sphingomyelins-atom34 Sphingomyelins-atom28" order="1"/> <bond id="Sphingomyelins-bond2" atomRefs="Sphingomyelins-atom34 Sphingomyelins-atom6" order="1"/> <bond id="Sphingomyelins-bond3" atomRefs="Sphingomyelins-atom34 Sphingomyelins-atom4" order="1"/> <bond id="Sphingomyelins-bond4" atomRefs="Sphingomyelins-atom33 Sphingomyelins-atom2" order="1"/> <bond id="Sphingomyelins-bond5" atomRefs="Sphingomyelins-atom32 Sphingomyelins-atom19" order="1"/> <bond id="Sphingomyelins-bond6" atomRefs="Sphingomyelins-atom31 Sphingomyelins-atom30" order="1"/> <bond id="Sphingomyelins-bond7" atomRefs="Sphingomyelins-atom29 Sphingomyelins-atom22" order="1"/> <bond id="Sphingomyelins-bond8" atomRefs="Sphingomyelins-atom27 Sphingomyelins-atom25" order="1"/> <bond id="Sphingomyelins-bond9" atomRefs="Sphingomyelins-atom26 Sphingomyelins-atom11" order="1"/> <bond id="Sphingomyelins-bond10" atomRefs="Sphingomyelins-atom25 Sphingomyelins-atom3" order="1"/> <bond id="Sphingomyelins-bond11" atomRefs="Sphingomyelins-atom23 Sphingomyelins-atom29" order="1"/> <bond id="Sphingomyelins-bond12" atomRefs="Sphingomyelins-atom23 Sphingomyelins-atom14" order="1"/> <bond id="Sphingomyelins-bond13" atomRefs="Sphingomyelins-atom22 Sphingomyelins-atom7" order="2"/> <bond id="Sphingomyelins-bond14" atomRefs="Sphingomyelins-atom22 Sphingomyelins-atom24" order="1"/> <bond id="Sphingomyelins-bond15" atomRefs="Sphingomyelins-atom21 Sphingomyelins-atom34" order="1"/> <bond id="Sphingomyelins-bond16" atomRefs="Sphingomyelins-atom19 Sphingomyelins-atom8" order="1"/> <bond id="Sphingomyelins-bond17" atomRefs="Sphingomyelins-atom17 Sphingomyelins-atom12" order="1"/> <bond id="Sphingomyelins-bond18" atomRefs="Sphingomyelins-atom16 Sphingomyelins-atom30" order="1"/> <bond id="Sphingomyelins-bond19" atomRefs="Sphingomyelins-atom14 Sphingomyelins-atom5" order="1"/> <bond id="Sphingomyelins-bond20" atomRefs="Sphingomyelins-atom13 Sphingomyelins-atom33" order="2"/> <bond id="Sphingomyelins-bond21" atomRefs="Sphingomyelins-atom13 Sphingomyelins-atom17" order="1"/> <bond id="Sphingomyelins-bond22" atomRefs="Sphingomyelins-atom12 Sphingomyelins-atom10" order="1"/> <bond id="Sphingomyelins-bond23" atomRefs="Sphingomyelins-atom11 Sphingomyelins-atom21" order="1"/> <bond id="Sphingomyelins-bond24" atomRefs="Sphingomyelins-atom10 Sphingomyelins-atom27" order="1"/> <bond id="Sphingomyelins-bond25" atomRefs="Sphingomyelins-atom9 Sphingomyelins-atom18" order="2"/> <bond id="Sphingomyelins-bond26" atomRefs="Sphingomyelins-atom9 Sphingomyelins-atom26" order="1"/> <bond id="Sphingomyelins-bond27" atomRefs="Sphingomyelins-atom9 Sphingomyelins-atom15" order="1"/> <bond id="Sphingomyelins-bond28" atomRefs="Sphingomyelins-atom8 Sphingomyelins-atom16" order="1"/> <bond id="Sphingomyelins-bond29" atomRefs="Sphingomyelins-atom5 Sphingomyelins-atom9" order="1"/> <bond id="Sphingomyelins-bond30" atomRefs="Sphingomyelins-atom3 Sphingomyelins-atom1" order="1"/> <bond id="Sphingomyelins-bond31" atomRefs="Sphingomyelins-atom2 Sphingomyelins-atom20" order="1"/> <bond id="Sphingomyelins-bond32" atomRefs="Sphingomyelins-atom2 Sphingomyelins-atom23" order="1"/> <bond id="Sphingomyelins-bond33" atomRefs="Sphingomyelins-atom1 Sphingomyelins-atom32" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C[N+](CCOP(OCC(C(O)C=CCCCCCCCCCCCCC)NC([R])=O)([O-])=O)(C)C</string> </molecule> </cml>
<atom id="N-METHYLARGININE-atom1" elementType="O" x2="5666.0" y2="-1650.0" formalCharge="-1"/> <atom id="N-METHYLARGININE-atom2" elementType="O" x2="4951.0" y2="-2888.0"/> <atom id="N-METHYLARGININE-atom3" elementType="N" x2="2808.0" y2="825.0"/> <atom id="N-METHYLARGININE-atom4" elementType="N" x2="3522.0" y2="-2062.0" formalCharge="1"/> <atom id="N-METHYLARGININE-atom5" elementType="N" x2="2093.0" y2="2062.0"/> <atom id="N-METHYLARGININE-atom6" elementType="N" x2="3522.0" y2="2062.0" formalCharge="1"/> <atom id="N-METHYLARGININE-atom7" elementType="C" x2="4236.0" y2="-825.0"/> <atom id="N-METHYLARGININE-atom8" elementType="C" x2="3522.0" y2="-412.0"/> <atom id="N-METHYLARGININE-atom9" elementType="C" x2="4236.0" y2="-1650.0"/> <atom id="N-METHYLARGININE-atom10" elementType="C" x2="3522.0" y2="412.0"/> <atom id="N-METHYLARGININE-atom11" elementType="C" x2="4951.0" y2="-2062.0"/> <atom id="N-METHYLARGININE-atom12" elementType="C" x2="2808.0" y2="1650.0"/> <atom id="N-METHYLARGININE-atom13" elementType="C" x2="3522.0" y2="2888.0"/> <bond id="N-METHYLARGININE-bond1" atomRefs="N-METHYLARGININE-atom1 N-METHYLARGININE-atom11" order="1"/> <bond id="N-METHYLARGININE-bond2" atomRefs="N-METHYLARGININE-atom2 N-METHYLARGININE-atom11" order="2"/> <bond id="N-METHYLARGININE-bond3" atomRefs="N-METHYLARGININE-atom3 N-METHYLARGININE-atom10" order="1"/> <bond id="N-METHYLARGININE-bond4" atomRefs="N-METHYLARGININE-atom3 N-METHYLARGININE-atom12" order="1"/> <bond id="N-METHYLARGININE-bond5" atomRefs="N-METHYLARGININE-atom4 N-METHYLARGININE-atom9" order="1"/> <bond id="N-METHYLARGININE-bond6" atomRefs="N-METHYLARGININE-atom5 N-METHYLARGININE-atom12" order="1"/> <bond id="N-METHYLARGININE-bond7" atomRefs="N-METHYLARGININE-atom6 N-METHYLARGININE-atom12" order="2"/> <bond id="N-METHYLARGININE-bond8" atomRefs="N-METHYLARGININE-atom6 N-METHYLARGININE-atom13" order="1"/> <bond id="N-METHYLARGININE-bond9" atomRefs="N-METHYLARGININE-atom7 N-METHYLARGININE-atom8" order="1"/> <bond id="N-METHYLARGININE-bond10" atomRefs="N-METHYLARGININE-atom7 N-METHYLARGININE-atom9" order="1"/> <bond id="N-METHYLARGININE-bond11" atomRefs="N-METHYLARGININE-atom8 N-METHYLARGININE-atom10" order="1"/> <bond id="N-METHYLARGININE-bond12" atomRefs="N-METHYLARGININE-atom9 N-METHYLARGININE-atom11" order="1"/> <formula concise="H 17 C 7 N 4 O 2"/> 189.237 C[N+]=C(N)NCCCC(C(=O)[O-])[N+]