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Showing structure for FDB017580 (4-Acetyl-2-prenylphenol glucoside)
85134319 -OEChem-09042109053D 52 53 0 1 0 0 0 0 0999 V2000 1.3222 0.4205 0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 0.5078 -1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 1.0993 -1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 1.5218 1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 -0.5512 -1.7752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 0.4687 3.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 1.9371 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.4121 -0.7397 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7195 0.8318 0.6767 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5899 0.8530 -1.5749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3238 0.9849 1.2968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2677 1.0553 -0.8355 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2293 0.2788 2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 0.6097 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 -0.5319 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 1.8735 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -1.8923 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 -0.4096 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 0.8542 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 1.9956 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -2.6194 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9731 0.9821 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -3.5125 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0356 -0.0624 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -3.9052 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -4.2018 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 2.5061 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 -0.2211 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.3067 -2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 2.0448 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 2.1320 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 0.6794 3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.7988 2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 1.4683 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 2.4582 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -1.0063 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 0.0040 4.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 2.7757 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0363 -2.4861 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -1.8231 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -1.3075 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 2.9887 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -2.4050 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0016 -0.8626 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8864 -0.4684 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0209 0.4132 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -3.6360 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -4.9934 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 -3.4487 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -3.8724 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -3.9818 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -5.2857 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 36 1 0 0 0 0 6 13 1 0 0 0 0 6 37 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85134319 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 10 38 23 37 13 29 44 2 43 18 19 15 22 26 24 17 30 21 28 33 9 3 39 40 14 5 6 27 35 31 25 42 4 32 7 12 36 16 11 41 34 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.08 15 -0.14 16 -0.15 17 0.28 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 -0.29 22 0.42 23 -0.28 24 0.06 25 0.14 26 0.14 3 -0.68 34 0.4 35 0.4 36 0.4 37 0.4 38 0.15 4 -0.68 41 0.15 42 0.15 43 0.15 5 -0.68 6 -0.68 7 -0.57 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 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 6 donor 1 7 acceptor 3 23 25 26 hydrophobe 6 1 8 9 10 11 12 rings 6 14 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 2 > <PUBCHEM_CONFORMER_ID> 05130BEF00000001 > <PUBCHEM_MMFF94_ENERGY> 76.5084 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.116 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 17699011683196740081 10165383 225 18341903977875426293 11112662 9 17603312561219003259 11578080 2 18125160696152799880 12160290 23 17976235148193360567 12236239 1 17676489462288942437 12507560 18 17775013349173592684 12592029 89 18263090941736763859 12596602 18 17967818284030839809 12633257 1 18197474381230133000 12788726 201 17760652859974765255 12839892 36 18260552260104996267 14341114 328 17385728010596794193 14955137 171 17698162846564841143 20028762 73 18126574659569263951 20600515 1 17043117073588427551 21315764 21 15123220108638980418 22956985 138 17752198397125489747 23419403 2 17407456512003399071 23559900 14 17755016398651421543 25222932 49 16733564830859726859 3380486 77 17612267087094975103 35225 105 17691923393149862414 427121 178 18343301461533504327 465052 167 17240493532879675425 5104073 3 18123770656189757145 5265222 85 18339375170911166110 563151 248 18040702702538678938 58807428 26 18407758140415863999 6287921 2 18191009128262651443 6438718 38 17823705363581126378 6442390 28 18341332275031908647 7471813 234 10879996856618753554 81228 2 17981590882469944679 > <PUBCHEM_SHAPE_MULTIPOLES> 493.98 9.33 3.8 2.09 7.05 6.6 1.36 -7.29 1.59 -0.67 0.31 -2.07 -0.18 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1023.494 > <PUBCHEM_SHAPE_VOLUME> 280.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017580 (4-Acetyl-2-prenylphenol glucoside)
