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Showing structure for CHEM029891: 3beta-Dihydroxymarasmene
14433038 -OEChem-03252303513D 40 43 0 1 0 0 0 0 0999 V2000 -1.8865 -1.4682 -1.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 -0.6109 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -0.8723 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -0.4850 0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6980 0.8055 0.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5331 -0.2639 0.7921 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2005 0.6589 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -1.6843 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -0.8560 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -1.2226 0.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8023 -0.5930 0.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0133 2.0808 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -1.8621 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 1.0263 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 2.0930 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 0.5572 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 1.9103 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 0.7862 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 0.9615 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -0.3813 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -2.6161 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -1.5393 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 0.0133 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -1.5698 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 -2.1850 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -0.3967 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 2.2132 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 2.9632 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -2.6846 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -2.1852 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 2.9663 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 0.5575 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -0.3532 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 1.4072 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 2.0846 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 1.7952 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 2.8127 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 0.9516 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 1.3770 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 -1.2378 -0.7468 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 10 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14433038 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 2 13 6 3 7 9 8 5 4 11 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.56 10 0.56 11 0.28 12 0.14 14 -0.28 15 -0.29 18 0.42 2 -0.56 3 -0.68 31 0.15 40 0.4 6 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 3 7 16 17 hydrophobe 5 1 4 6 9 10 rings 5 2 6 10 14 18 rings 6 4 5 6 12 14 15 rings 6 4 5 7 8 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00DC3B0E00000001 > <PUBCHEM_MMFF94_ENERGY> 65.3238 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.627 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18335695018565187099 10863032 1 18340487858469866385 10922523 26 18201157642203953622 10967382 1 18337391668075381033 10980938 120 18408044017586119563 11132069 177 18413100658656332160 11578080 2 17700658935739170657 12202030 40 16128660764284874582 12251169 10 18341051804945501257 12423570 1 11422886868757365078 12491281 212 18340219504792461529 13140716 1 18410012143347156440 13172582 1 18202283584865082341 13221675 6 18410856525359367490 13538477 17 18410854373512167455 13581323 91 18341611486581602438 14115302 16 17967542288972988542 15196674 1 18410292523223400217 15309172 13 18201729422741893907 15375462 478 18336262345100637430 15536298 74 18342737438207569800 15775835 57 18342179985448361872 16945 1 18340494356792386457 17804303 29 18339645521336893370 1813 80 17533504439766310862 18186145 218 17822006519020818606 200 152 18337660967131050375 20525323 117 18411973676412423443 20559304 39 18409168775232108546 20645476 183 17896904215906785140 21267235 1 18410301297999977931 21501502 16 18336831870722952457 22112679 90 18058718225665174447 22445834 79 18263641779697865866 22854114 111 18335423473647660744 2334 1 18337672030782214488 23388829 49 18339356495512511157 23402539 116 18201146677452925997 23419403 2 15885648843138996833 23463225 33 18409167679725356128 23557571 272 17489582402667269874 23559900 14 18341336678122551284 238 59 14743759172559898254 2748010 2 17111854223850989656 296302 2 15769769169820672370 335352 9 18265895748422614773 34934 24 18341888653664293961 5104073 3 18410294722336243009 528886 8 18335979856464094482 53655031 270 18336266756116368625 69090 78 18059851761965697517 7364860 26 18341895169451104178 84936 31 15983701005197270934 90525 40 18201435844336528479 9981440 41 17689989459824177072 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.61 2.17 1.06 0.11 0.44 -0.37 -0.08 0.35 0.3 0.11 0.21 -0.15 -0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 769.897 > <PUBCHEM_SHAPE_VOLUME> 190.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029891: 3beta-Dihydroxymarasmene
