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Showing structure for CHEM024736: Euxanthone
5281631 -OEChem-09042103063D 25 27 0 0 0 0 0 0 0999 V2000 -0.0937 -1.7563 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 2.3349 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 2.2817 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 0.9616 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 0.3692 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 -1.0795 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -1.0247 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 1.1127 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 0.9283 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 1.0441 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -1.7505 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.8600 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 0.3135 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 0.1432 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -1.0811 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -1.2482 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 2.1304 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 -2.8372 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -2.9448 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 0.6089 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 -1.6526 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 -1.8565 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 2.7205 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 1.9209 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 4 14 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281631 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.17 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 25 0.45 3 -0.53 4 -0.53 5 0.09 6 0.09 7 0.08 8 0.08 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 1 5 6 7 8 9 rings 6 5 7 10 13 15 17 rings 6 6 8 11 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 14 > <PUBCHEM_CONFORMER_ID> 0050975F00000001 > <PUBCHEM_MMFF94_ENERGY> 52.1855 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.577 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 15672386903150531150 10608611 8 18411979143937556640 10616163 171 18411984692972246542 10967382 1 18410856516706057798 11132069 177 18410851066424097386 11471102 20 18410569591579476422 11806522 49 18337388361193325063 12032990 46 18410860966318725615 12382932 28 18412545375145596563 13132413 78 18411420630580039228 13140716 1 18265900146590412827 13214271 11 18341608239333236278 13221675 6 18411136960896015615 14144814 61 18410575071804680835 14325111 11 18410575054672199840 15196674 1 18410855438695659750 15219456 202 18342177739296549590 15442244 35 18193555567233122402 15536298 74 18342176648617514406 16945 1 18266459995572112807 17804303 29 18341617057080514257 18186145 218 18114181878505437142 18522853 276 18411419535647896811 200 152 18059567023410005983 20510252 161 18343586213638944441 21029758 11 18342450465757272017 21267235 1 18410302410148691498 21501502 16 18338232669979887978 2334 1 18410573989594338859 23402539 116 18341603858435101830 23402655 69 18341887468400727845 23463225 33 18408886230576497494 23557571 272 18272099296474786382 23559900 14 18198338447573255750 2748010 2 18411700967532665711 3312278 4 18412265034050924968 335352 9 18050568434831386135 34934 24 18410285917532050303 474 4 17096939168764553012 4990 188 18131081407248484366 5104073 3 18410855430385320466 537710 114 18410016562884438308 53812653 166 18343017826309563320 69090 78 18343298163294241095 7364860 26 18125158487663870409 8809292 202 18188493600424672627 9709674 26 18411705378533053206 > <PUBCHEM_SHAPE_MULTIPOLES> 326.37 7.14 2.2 0.59 2.36 0.3 0 0.03 0 -0.67 0 -0.01 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 740.89 > <PUBCHEM_SHAPE_VOLUME> 169.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024736: Euxanthone
