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Showing structure for CHEM022940: Ellagic acid acetyl-arabinoside
101129363 -OEChem-03242317543D 50 54 0 1 0 0 0 0 0999 V2000 2.8769 -0.0049 -0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 0.5383 1.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -0.8970 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5869 1.3315 0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 2.1591 2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -2.2689 1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 2.2073 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -1.9330 1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1226 1.8712 -1.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 3.5594 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -3.6206 0.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3565 -0.6004 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 -1.3845 -2.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 1.3940 0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2339 1.0877 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2113 0.4136 -1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8526 0.9547 0.5343 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7840 0.3423 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 0.3702 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 0.0642 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -0.1257 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 1.3044 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -1.0065 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -0.8724 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 1.4598 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -1.3661 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 0.9449 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 2.4540 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 -1.6909 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 -2.5157 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 0.8106 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 -1.5217 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 -0.4322 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 -3.0268 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 2.4201 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 0.1803 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 0.7597 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 1.9300 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 1.2962 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -0.4306 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2412 1.5178 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 2.9716 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 2.4305 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 -2.4850 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -1.6420 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 -2.9018 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 -3.6599 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 -3.5125 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0260 1.5794 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6179 -1.5226 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 23 1 0 0 0 0 6 30 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 24 1 0 0 0 0 8 45 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 28 2 0 0 0 0 11 30 2 0 0 0 0 12 33 1 0 0 0 0 12 50 1 0 0 0 0 13 29 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 27 31 1 0 0 0 0 29 34 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 44 1 0 0 0 0 34 46 1 0 0 0 0 34 47 1 0 0 0 0 34 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101129363 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 12 17 44 28 64 40 30 34 59 49 31 47 38 14 39 62 33 2 61 63 46 21 15 42 23 29 26 8 32 48 51 36 57 19 22 37 58 43 52 11 13 56 6 54 4 3 50 16 5 24 20 35 60 65 7 41 45 53 55 10 9 18 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 -0.57 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.08 2 -0.36 22 0.09 23 0.08 24 0.08 25 -0.15 26 0.09 27 0.08 28 0.63 29 0.66 3 -0.43 30 0.63 31 0.08 32 -0.15 33 0.08 34 0.06 4 -0.68 41 0.4 42 0.4 43 0.15 44 0.15 45 0.45 49 0.45 5 -0.68 50 0.45 6 -0.23 7 -0.23 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 donor 1 9 donor 6 1 14 15 16 17 18 rings 6 19 20 22 23 24 25 rings 6 21 26 27 31 32 33 rings 6 6 20 21 23 26 30 rings 6 7 20 21 22 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <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> 50 > <PUBCHEM_CONFORMER_ID> 06071C9300000001 > <PUBCHEM_MMFF94_ENERGY> 122.4343 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.463 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17611746000800347731 10670039 82 17894915075282648308 11578080 2 15409800020024187449 12236239 1 17095793395337020049 12954195 1 18269559351537239921 13782708 43 17917713504339265902 13811026 1 18342455942172929298 14294032 229 17750223717207566397 14347332 77 18270119007266108104 14790565 3 18120365468309606777 14910302 57 18410008823828085636 14931854 50 18261659425522450855 14951699 99 8790591625001762862 15001296 14 17096091414760188668 15082195 135 18263374723675896180 15131766 46 14779554546653664646 15183329 4 18188214208860365742 15328829 1 17023443314490640592 15510800 12 17773890714207462526 15575132 122 16877937192702625877 15629462 23 17417536783114708657 19319366 153 17386268944859060835 19958102 18 18409732837593011790 20105231 36 18334582361187652539 2026 5 17845937320849005734 21033650 10 17967823699952828080 21267235 1 18262513827862084115 21315764 119 18261116231717172526 21792934 111 10303815406793397863 22061861 79 18060139847076463838 22122407 14 14490476356889889516 22393880 68 18337393747514908810 23559900 14 18411418431899681336 23569914 152 17552348882927022055 23569943 247 18059580118502450079 23576562 1 17677890322766872327 25269216 80 17169291397179561482 255183 451 17687189008246356547 2838139 119 15213289863566340638 3004659 81 18334294241410796298 335352 9 18189602995673783047 34797466 226 18338797917851991708 4173938 77 15719975603623482708 563151 40 18125733283896990177 59755656 215 18335416855013549122 6608658 132 17167863019647306173 > <PUBCHEM_SHAPE_MULTIPOLES> 623.4 18.11 3.16 1.67 10.16 0.8 0.17 4.89 9.73 -0.43 -0.15 1.99 0.27 3.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1398.417 > <PUBCHEM_SHAPE_VOLUME> 324.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022940: Ellagic acid acetyl-arabinoside
