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Showing structure for FDB001507 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)
441782 -OEChem-03252317433D 35 37 0 0 0 0 0 0 0999 V2000 0.0939 -1.3761 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 -2.0635 -0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 0.0592 0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -0.8231 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 2.6410 0.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 1.8959 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 0.8159 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 0.6845 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 -0.4739 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 -0.6761 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 -0.7813 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 1.8836 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 1.5666 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 0.2954 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -1.2279 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.6053 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 1.0408 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 -0.3323 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 -2.9878 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0797 -0.5648 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 -1.1814 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 2.9058 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 2.6348 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -2.2958 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 2.2789 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 -2.5200 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -3.4081 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 -3.8050 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 2.8053 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 -0.3540 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0925 -0.1696 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -1.6439 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 -1.9819 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6381 -0.3130 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 -1.5439 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 17 18 2 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441782 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.28 10 0.14 11 0.08 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 17 0.08 18 0.08 19 0.28 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.45 29 0.45 3 -0.36 4 -0.36 5 -0.53 6 -0.53 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 7 9 11 12 14 16 rings 6 8 10 13 15 17 18 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> 8 > <PUBCHEM_CONFORMER_ID> 0006BDB600000001 > <PUBCHEM_MMFF94_ENERGY> 78.306 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.879 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18059292166413474009 10608611 8 18413389834631080792 10616163 171 18411704300596586110 10906281 52 18199769036733503309 10967382 1 18411422791006279831 11405975 8 18407761447809571010 11578080 2 16843870083014518931 12107183 9 17832703470379487330 12236239 1 17894631435404796326 12403260 363 18412259527987487772 13140716 1 18339648935340099826 13862211 1 18411976953446369399 14115302 16 18187370977704042247 15042514 8 18337396058197096003 15196674 1 18412265021356251804 15442244 35 18338518513191422786 15536298 74 18342459253265556460 16945 1 18337965579339216485 17349148 13 18412257324653089996 17492 89 18337394949963814114 17802600 8 18413105048139463988 17804303 29 18411985732697067508 1813 80 17096093464097658054 200 152 17917990581306135037 20645477 70 18202285797147988086 21029758 11 18271803545285688185 21267235 1 18411709772152390350 221490 88 18337962310821475666 23402539 116 18342170056016619789 23557571 272 18202293472048817484 23558518 356 18188218713858773938 23559900 14 18410572937765129872 2748010 2 17764583610054655729 335352 9 18410575054640532292 34934 24 18337667615692977631 350125 39 18411702071244639896 3545911 37 18409451426977357628 4214541 1 18411420579203883732 474 4 17676776491059241436 5104073 3 18412266159791254200 559249 180 18265328417903270690 633830 44 16153429467356407012 67856867 119 18263923401379048404 69090 78 18342175570432932687 8809292 202 18335988652694578355 9709674 26 18343028756843465966 > <PUBCHEM_SHAPE_MULTIPOLES> 396.95 10.18 2.5 0.74 5.21 0.27 -0.01 0.99 0.2 -1.37 -0.51 -0.12 0.16 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 881.444 > <PUBCHEM_SHAPE_VOLUME> 216.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001507 (2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran)
