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Showing structure for CHEM028726: 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
131751612 -OEChem-03242313413D 57 60 0 0 0 0 0 0 0999 V2000 1.3726 -1.7708 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 2.7545 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -2.5256 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 2.1649 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1108 -1.1124 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 1.5947 -0.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3706 -1.2797 0.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 2.9608 1.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -2.7320 -1.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 1.8830 -2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3226 -0.8425 1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 0.4077 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -0.8921 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 0.3078 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -0.1734 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 1.4541 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -1.0457 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 -1.2294 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 1.1456 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 1.2132 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 -0.4586 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -1.5685 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.7164 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 -0.6504 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -0.7265 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8842 -0.4661 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5007 -1.0022 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 -0.7417 1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0481 -1.0098 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 3.4293 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -3.2039 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 2.4509 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9487 4.8385 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -4.6137 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 -1.1678 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 3.5772 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1767 -1.6858 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 2.2768 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.6319 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 -0.7261 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 -0.2594 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1194 -1.2098 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 -0.7463 2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.4959 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 4.8332 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 5.3563 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 5.3651 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 -5.1382 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -4.6085 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -5.1338 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 3.2915 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 3.7891 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 4.4744 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7763 -1.4413 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1380 -2.6909 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 -1.7357 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7296 -1.0090 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 24 1 0 0 0 0 5 35 1 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 29 1 0 0 0 0 7 54 1 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 35 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 36 1 0 0 0 0 33 45 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0 34 50 1 0 0 0 0 35 37 1 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 36 53 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751612 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 9 11 7 6 8 10 4 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.28 10 -0.57 11 -0.57 13 0.14 16 0.08 17 0.14 18 0.08 19 0.08 2 -0.23 20 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.23 30 0.66 31 0.66 32 0.66 33 0.06 34 0.06 35 0.66 36 0.06 37 0.06 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.23 54 0.45 6 -0.53 7 -0.53 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 5 1 12 13 14 17 rings 6 12 13 15 16 18 19 rings 6 14 17 20 22 23 24 rings 6 21 25 26 27 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <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> 15 > <PUBCHEM_CONFORMER_ID> 07DA5EBC00000001 > <PUBCHEM_MMFF94_ENERGY> 113.4163 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.025 > <PUBCHEM_SHAPE_FINGERPRINT> 10290309 65 18410858729036676342 10675989 125 16823043825541785293 1100329 8 18269844283899138451 11456790 92 18335717039690416801 11578080 2 17129574906553005147 12107698 1 18041001738845553282 12166972 35 18040158418371214076 12608794 3 18271527593678871431 12788726 201 18335136437163192434 13140716 1 18051418662684262971 14068700 675 18060136570259270241 16728300 4 17970052366724842218 18603816 31 16559035961137674326 19319366 153 18114183072770667778 20775438 99 17407630402581202751 21033648 144 18198617933541960117 21033648 29 18270104747600613641 21236236 1 18334579001968968565 21267235 1 18335427850720644582 21583282 1 17899151678431749845 21792934 111 18412821382629401024 22311459 1 18412265060058521223 23559900 14 18127405867918882288 3178227 256 18339096972783856347 3383291 50 18410012139158632570 350125 39 18410017645907721957 463206 1 18338239383272578758 469060 322 18269574761674112032 5171179 24 18270949241910059793 9896288 288 18055924182151946280 > <PUBCHEM_SHAPE_MULTIPOLES> 696.88 15.4 4.7 1.39 17.42 2.69 0.13 -8.71 3.59 -2.32 -0.54 -1.09 0.29 0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1544.442 > <PUBCHEM_SHAPE_VOLUME> 370.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028726: 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
