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Showing structure for CHEM023184: Gentisein
5281635 -OEChem-09042102053D 26 28 0 0 0 0 0 0 0999 V2000 0.0262 -1.6537 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 2.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 2.4273 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 -1.4817 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 0.6220 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 0.5221 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 0.3553 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -0.8723 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 -1.0294 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 1.2097 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 1.2494 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 -1.5457 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 0.9175 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 0.5711 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -0.8237 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 0.0831 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6517 -1.3027 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -2.6327 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 1.9963 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -2.9404 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 1.1355 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 -1.9550 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 2.9705 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4332 -0.8288 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 1.5918 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281635 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.17 10 0.4 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 25 0.45 26 0.45 3 -0.57 4 -0.53 5 -0.53 6 0.09 7 0.09 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 9 10 rings 6 6 8 11 12 15 16 rings 6 7 9 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 36 > <PUBCHEM_CONFORMER_ID> 0050976300000001 > <PUBCHEM_MMFF94_ENERGY> 54.2529 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.654 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 15888559676721944074 10608611 8 18411979122610445696 10616163 171 18411984658633529222 10967382 1 18266741461768822407 11132069 177 18410570660968161408 11471102 20 18410007749864812974 11806522 49 18408885169809343607 12032990 46 18411704270283420918 12236239 1 17821726144209623120 13140716 1 17978510063425573995 13221675 6 18411136948005825991 13583140 156 14261354622441785183 138480 1 15456494805149261961 13862211 1 18338792415819472431 14115302 16 17749397026144014871 14144814 61 18411136909377409730 15196674 1 18411138004667936102 15442244 35 18121497956083884066 15536298 74 18342176631506216998 16945 1 18338516459933285191 17492 89 18337953372468057922 17804303 29 18342178885989533497 18522853 276 18411699902338435267 200 152 18130780179601180055 20510252 161 18343585105421259561 21029758 11 18341326760457339905 21267235 1 18410583898057724854 21501502 16 18337671897664498082 221490 88 18047193239583739427 2334 1 18410855434374234243 23402539 116 18341041990897848127 23463225 33 18409167688536830286 23557571 272 18272661125520871206 23559900 14 18053940650607177054 2748010 2 18339641139990268655 2871803 45 18335697243379358191 3312278 4 18340769251852988328 335352 9 17906170650987599126 34934 24 18410004412395447631 350125 39 18411141355154312465 4214541 1 18338516339843090400 474 4 17168997849476621140 5104073 3 18339359669672587914 537710 114 18409454716990754732 7097593 13 17321534991119783850 7364860 26 18197214965036688152 8809292 202 18115591585709401515 9709674 26 18410862040250765542 > <PUBCHEM_SHAPE_MULTIPOLES> 341.08 7.83 2.25 0.59 1.76 0.61 0 -1.36 0 -0.76 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 774.409 > <PUBCHEM_SHAPE_VOLUME> 177.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023184: Gentisein
