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Showing structure for CHEM025501: Kaempferol 3-O-beta-D-xylofuranoside
5748554 -OEChem-10012102273D 48 51 0 1 0 0 0 0 0999 V2000 1.4261 2.3959 0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 0.5801 -0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 2.3839 -1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 0.7481 1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 5.1882 0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -1.7639 0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 2.2021 -0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 2.5670 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3489 -1.2735 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 -5.0367 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 2.3242 -0.2777 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2435 0.9423 0.2518 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5996 3.1974 0.5099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7374 1.0183 0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1973 4.4983 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 0.0769 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -1.2197 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 1.0123 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 0.4311 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 -0.9329 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -2.2193 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 1.2296 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 -1.5084 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -2.4671 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -2.9190 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 0.6517 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 -0.7145 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 -3.4137 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 -3.8657 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -4.1131 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 2.6329 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 0.1365 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 3.4077 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 0.4392 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 4.3252 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 5.1386 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 1.7677 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 -0.1323 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 4.6039 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 -2.5733 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 -1.9353 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 -2.7374 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9377 1.2660 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -3.5976 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -4.4072 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 2.8574 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2295 -2.2250 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 -5.0779 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 27 1 0 0 0 0 9 47 1 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5748554 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 20 2 23 17 18 22 14 19 8 12 7 10 24 4 15 9 13 6 11 5 16 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.09 17 0.05 18 0.47 19 0.09 2 -0.36 20 0.08 21 0.03 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 0.08 37 0.4 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 5 -0.68 6 -0.16 7 -0.57 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 6 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 57 > <PUBCHEM_CONFORMER_ID> 0057B74A00000001 > <PUBCHEM_MMFF94_ENERGY> 95.3771 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.36 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410576155370718321 10074138 170 17332785649239752416 10411042 1 18122907525500975383 11014199 57 18051696542420003576 11578080 2 16951954064484156991 11963148 33 18191583267213241699 12173636 292 17977942706888584468 12422481 6 18050532237575425642 12592029 89 18410856598426533419 12788726 201 17397270425624640986 13004483 165 8933353266523431057 13140716 1 17977951507925127867 133893 2 18196116389790598962 13540713 4 18187081716531885493 13590594 115 17906184957481379819 138480 1 18339079263942298930 140371 6 17620758284472570103 14466204 15 18411128156624886248 14790565 3 17979076312436202173 14955137 171 18337099099899667754 15927050 60 18269274745920124630 18785283 64 18409446985944360674 19591789 44 18266739279935966092 20028762 73 18054786453784007087 20101258 96 17835251051326423474 20600515 1 17611723640403317754 20691752 17 16950854583248029827 21033648 29 17839183261716905073 21133410 171 16255264276776548562 22182313 1 18040708139988562767 23366157 5 18187369796224447951 23558518 356 16965193671010898376 23559900 14 18266169548856983875 3178227 256 18337963397126617512 3298306 158 18411421734534022126 3411729 13 18408603668957581155 350125 39 18263643021144250972 3886686 26 15595518180494510290 4015057 19 18194103146089396341 5104073 3 18338248072819250171 5265222 85 18193285315660155676 5385378 56 18341059578952247787 5776283 40 18121801666713149620 59755656 215 18408326600743864863 6442390 28 18121785194537115885 6700243 42 17268374738099716270 6823239 73 18194114114718724938 7364860 26 18412545375172411999 7808743 9 17546163468681090688 9709674 26 18336265657153808707 > <PUBCHEM_SHAPE_MULTIPOLES> 558.69 9.09 6.72 1.04 13.59 0.2 0.06 -0.47 -1.3 -10.26 0.06 -0.77 -0.23 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1236.352 > <PUBCHEM_SHAPE_VOLUME> 298 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025501: Kaempferol 3-O-beta-D-xylofuranoside
