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Showing structure for CHEM044591: (5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
123964 -OEChem-10191920013D 35 37 0 0 0 0 0 0 0999 V2000 -0.0429 0.5668 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -3.2981 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 3.3977 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 1.6356 -1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 0.2358 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -1.0588 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -0.4323 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 -1.7681 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 1.2805 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -0.0541 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -2.1435 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 1.0267 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 -1.3179 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -0.2700 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -2.7294 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 1.3676 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -1.0103 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 2.6737 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -2.3454 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 2.1269 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 2.1166 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -2.3211 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -0.4818 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -3.7734 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 1.8828 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 1.4063 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 -0.7295 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 2.8042 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 2.9478 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 3.3919 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 -3.0873 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 2.6776 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 1.7400 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 2.8172 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 3.8767 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 11 2 0 0 0 0 3 21 1 0 0 0 0 3 35 1 0 0 0 0 4 21 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 123964 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.17 10 -0.14 11 0.4 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.2 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 0.14 21 0.66 22 0.15 23 0.15 24 0.15 27 0.15 3 -0.65 31 0.15 35 0.5 4 -0.57 5 0.08 6 0.09 7 0.08 8 0.09 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 21 anion 6 1 5 6 7 8 11 rings 6 5 6 9 12 13 14 rings 6 7 8 10 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001E43C00000001 > <PUBCHEM_MMFF94_ENERGY> 60.8054 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16827560121466879214 10608611 8 18411702105709366698 10646746 165 18409168809739526948 10670039 82 18046080508421322852 10967382 1 18123756344097566674 1100329 8 16610265209941598960 11370993 70 18410849936832082077 11595378 159 17899955399819576256 12173636 292 18410574023864276942 12403259 226 18197780109723178906 12403260 363 18337941350911839054 12403814 3 18336553823557379715 12730499 353 17902233317793858261 12769317 202 17541926599687077461 13140716 1 18411136892651273442 13464514 151 18195809557210810972 14223421 5 18338800138133260251 14251751 93 18408881862742379208 14614273 12 18410577322826577227 15196674 1 18269844258161139026 15442244 35 18411703179873534738 16945 1 18197223546476102706 18186145 218 18272663328744057304 18219364 16 18338529525387518753 19591789 44 18411987970496516902 20510252 161 18271532016782880722 21267235 1 18053114100887890858 21279426 13 18342468002646467998 21524375 3 18339083803844381498 22182313 1 18272660064848675830 22907989 373 18263356061488717469 23227448 37 18412263934977023791 2334 1 18340770437564538402 23402539 116 17983574396824749255 23419403 2 16401922118843462562 23558518 356 18260271862611065595 23559900 14 18200880565986053398 23566358 2 18272663367493702310 238 59 17394973623443906309 25 1 18193555575516770604 2748010 2 18341620321392900182 335352 9 18194968426932305222 350125 39 18339368581386997368 474 4 17980196384120150433 5104073 3 18340774835685085338 58051976 378 18269274728196098276 81228 2 18115027545055527665 9709674 26 18198071472142470326 9862522 239 18340190994920694288 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 7.26 3.79 0.8 3.76 0.54 -0.12 3.17 -0.15 -2.06 -0.47 -0.39 0.27 0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 908.981 > <PUBCHEM_SHAPE_VOLUME> 218.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044591: (5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
