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Showing structure for FDB000514 (Syringic acid)
10742 -OEChem-03112023383D 24 24 0 0 0 0 0 0 0999 V2000 1.2089 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 -2.1416 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.4378 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 0.7450 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -1.5229 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.3167 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -1.0709 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -0.1962 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 0.2293 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 1.1040 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -1.2837 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -0.4185 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 3.6457 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -3.4365 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 1.9293 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -2.2739 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 1.3973 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.6397 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 3.6399 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 4.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -3.6128 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -3.6130 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -4.1671 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 0.5841 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10742 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 2 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 -0.15 11 -0.15 12 0.63 13 0.28 14 0.28 15 0.15 16 0.15 17 0.45 2 -0.36 24 0.5 3 -0.53 4 -0.65 5 -0.57 6 0.08 7 0.08 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 12 anion 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000029F600000004 > <PUBCHEM_MMFF94_ENERGY> 57.1946 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18266177425310053175 10967382 1 18410855413089282343 116883 192 17765428747500797399 13380535 76 17620753225001328932 13380536 305 18194690499234382524 14648413 74 18335983151226321257 15042514 8 16607168984907982307 16945 1 18338516442874754791 17990270 104 18409446994629221371 193761 8 17906453225665834692 20510252 161 15963721178108886648 20511035 2 17554325109386735476 20588541 1 18333734619339344678 20645477 70 18263916817199477911 20711985 365 17832988243516449871 20871998 184 17407948899722589638 21501502 16 17906739098720607558 21524375 3 17756419722626784697 2334 1 17618223248692847919 23526114 1 18411419492424333110 23530152 11 17834116720493704743 23552423 10 18340487876061237631 23557571 272 17408526144018690846 23559900 14 16613349344754528430 241688 4 18122346778727802280 2748010 2 18267580208768019966 54173680 148 17545321882623107579 7364860 26 18411701027783377571 81228 2 17759519971733502193 > <PUBCHEM_SHAPE_MULTIPOLES> 258.77 3.89 3.7 0.58 1.27 2.64 0 -1.9 0 -1.34 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 543.484 > <PUBCHEM_SHAPE_VOLUME> 147.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000514 (Syringic acid)
