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Showing structure for CHEM017552: Parthenolide
5420805 -OEChem-10091912393D 38 40 0 1 0 0 0 0 0999 V2000 0.6536 2.0739 0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 0.1024 -1.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -0.7770 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 2.4096 0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6812 1.7685 -0.4759 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8212 0.3288 -0.8763 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5023 -0.7562 0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7618 1.7261 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 3.8807 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -2.0371 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 0.9695 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -1.0182 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 -1.8805 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -0.5724 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 -0.3408 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -1.5748 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 -1.5246 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 -2.7778 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 2.4055 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 0.1966 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -0.4241 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 2.4679 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 1.0725 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 4.3547 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 4.0774 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 4.3775 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -2.8348 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -2.3963 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 0.8339 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 1.5687 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 -2.8205 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -1.1417 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 -0.2453 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -1.8249 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 -1.6519 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -2.5069 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -3.3158 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6047 -3.4602 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5420805 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 10 8 7 6 3 1 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.3 11 0.14 12 -0.12 13 0.14 14 0.71 15 -0.29 16 -0.28 17 -0.3 18 0.14 19 0.1 2 -0.43 3 -0.57 33 0.15 34 0.15 35 0.15 4 -0.04 5 -0.05 6 0.38 7 0.14 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 3 acceptor 5 2 6 7 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0052B70500000002 > <PUBCHEM_MMFF94_ENERGY> 41.6972 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18267864990980337815 10967382 1 17835804475147597837 11578080 2 17751609200626494076 11680986 33 18269545216863003257 12382932 28 18196656194365604961 12553582 1 18410290294462245779 13132413 78 18268425913820218572 13140716 1 18341336660219878817 13538477 17 18261949631529513202 14081887 123 18267845251595547512 14251711 518 18197212774814168919 14787075 74 18044659934812533096 14817 1 8245488570100973333 15375462 189 18187652409478041155 15852999 172 17111823995723714069 16945 1 18266457594527151796 19868273 325 18411700984802140615 19930374 2 16961246973473909124 20510252 161 18056196869314300224 20559304 39 18265331896594892695 20905425 154 17982736577728021589 21041028 32 18267032828319122403 21160774 45 18265331716190279933 21634736 98 18336841886934833732 22112679 90 18340782510358735828 22802520 49 17772210629499567662 2334 1 18268428117175325645 23402539 116 18130216082569874047 23419403 2 16259183858712062773 23559900 14 18271525274602195006 2748010 2 18269825562115609093 31174 14 17976261562732652495 34934 24 18409727382783923241 4175511 71 18269275827481139095 427121 178 16769045847475770657 5939293 188 18269840972637400797 6438718 38 17917144984303722581 7364860 26 17909549802259451103 81228 2 18270673148078224537 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 4.79 3.74 1.15 0.87 2.91 0.22 -3.21 0.23 -2 0.44 0.5 -0.38 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 737.491 > <PUBCHEM_SHAPE_VOLUME> 201.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017552: Parthenolide
