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Showing structure for CHEM028725: 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
13889540 -OEChem-03242305063D 57 60 0 0 0 0 0 0 0999 V2000 1.0084 2.2806 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 -2.3386 -0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 2.4701 0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 -2.2876 -0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 -0.1586 -0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 2.5723 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4868 0.0811 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -2.6619 1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 2.8000 -1.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 -1.8801 -2.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 -0.5024 1.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 0.0499 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 1.2224 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.4251 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 0.0809 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -1.1515 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 1.7992 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 1.2867 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -1.1180 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -0.2470 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 0.0800 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 2.5608 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 0.4924 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 1.8715 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 -0.1087 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1939 0.2688 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -0.1087 1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 0.2687 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1350 0.0800 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 -3.0297 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 3.1657 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 -2.5719 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 -4.3102 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 4.4463 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -0.6314 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 -3.8679 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 -1.3284 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 -1.3186 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 3.6307 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -0.2570 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 0.4188 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 -0.2560 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 0.4174 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5162 1.9588 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 -4.9379 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -4.8487 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -4.0907 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 5.0781 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 4.9796 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 4.2266 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 -4.6771 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 -4.0878 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -3.7864 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9045 0.2249 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -2.1794 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 -1.6974 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3882 -0.6261 -0.4066 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 23 1 0 0 0 0 5 35 1 0 0 0 0 6 24 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> 13889540 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 10 13 8 15 12 9 11 14 7 5 4 3 6 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00D3F00400000002 > <PUBCHEM_MMFF94_ENERGY> 113.2236 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.025 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18120093875566736945 1100329 8 18341614870720478307 11135926 11 18410568471046991847 11513181 2 17912356537601961294 11578080 2 16082759332444053135 13140716 1 18267589189861160121 14028597 1 17845947233711678202 140371 6 17968959551583848857 14790565 3 18266184009637628381 14840074 17 18411987979234001693 14955137 171 18190473851400579569 15001296 14 18336539508584473314 15131766 46 16663764615165434636 15361156 5 18266473164522039692 16112460 7 18343310296735426704 18603816 31 16056598703834296566 19311894 1 18268422619454319279 19319366 153 18408041805662923747 20028762 73 18343586235536066182 21267235 1 18408892811183936632 22223350 30 18127126613566942730 22311459 1 18411420600514904066 23559900 14 18129659841661694176 23569917 315 18343308106213019383 3178227 256 18338814398010421433 335352 9 18341617035473698932 3383291 50 18335702724628423946 34934 24 18412829114171796563 350125 39 18409451371127283192 5080951 261 17416660558066667358 5104073 3 18129099099231272938 5265222 85 18336276712842396244 59755656 215 18409454652312959814 > <PUBCHEM_SHAPE_MULTIPOLES> 696.88 15 4.57 1.34 11.37 0.72 0.04 -0.97 -3.03 -0.79 1.03 -1.32 0.7 -1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 1544.851 > <PUBCHEM_SHAPE_VOLUME> 370.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028725: 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
