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Showing structure for CHEM027833: De-O-methylsterigmatocystin
5486185 -OEChem-03252302063D 33 37 0 1 0 0 0 0 0999 V2000 -3.7318 1.1288 -0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 -1.0609 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3181 -1.2205 -0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 3.6492 0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 2.2077 0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 0.7958 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -0.9746 -0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7938 -0.2187 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6622 0.0525 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 1.2871 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 0.0039 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 -2.2798 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 1.2195 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 2.4944 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2836 -2.2848 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 2.4543 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 1.1856 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -0.1418 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -1.2698 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -0.2726 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -2.5385 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -1.5429 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -2.6737 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 -1.0336 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 -0.1267 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -3.1247 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 3.4332 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -3.0934 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -3.4259 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 3.5112 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 -1.6700 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -3.6612 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 0.4847 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 17 2 0 0 0 0 6 20 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5486185 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.08 11 0.08 12 -0.29 13 0.09 14 -0.15 15 -0.07 16 0.08 17 0.4 18 0.09 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.17 30 0.45 31 0.15 32 0.15 33 0.45 4 -0.53 5 -0.57 6 -0.53 7 0.28 8 0.56 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 2 7 8 12 15 rings 6 18 19 20 21 22 23 rings 6 3 11 13 17 18 19 rings 6 9 10 11 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 24 > <PUBCHEM_CONFORMER_ID> 0053B66900000001 > <PUBCHEM_MMFF94_ENERGY> 102.892 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.325 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17979892945145198330 10411042 1 18410575084689978879 10616163 171 18339924792700534374 10967382 1 18266740362283561950 1100329 8 16537077313507858195 11578080 2 17242153683309461060 12403259 226 18339356367059124688 12506688 2 18341051899492836433 12553582 1 18340479049450140662 13140716 1 18341333284175000633 13544653 18 18334300885281967987 138480 1 14735637350716547149 14178342 30 18193826060336828816 14223421 5 18340201891289653934 14341114 176 18411989043868932955 14787075 74 18187649166925503378 14790565 3 17616822466458396548 14866123 147 17836368142645342467 15042514 8 18194685869222551763 15196674 1 18410855438674450342 15352361 1 18410292514728527931 15475509 84 17987817241078231857 15927050 60 17404305586877444036 16945 1 18267304218538698044 17492 89 18337671897791897626 1813 80 17530688701333261133 19141452 34 18341054030297541211 19591789 44 17256534543707705420 20028762 73 16903283469216367223 20261772 1 18060414737721078134 21267235 1 18410583893799667839 21279426 13 18264201431891708221 21421861 104 18042966458861301842 221490 88 18336270131844852530 23184049 29 18338799996541835830 23557571 272 18128824045067093702 23559900 14 18339354163619342136 2748010 2 18340473521874612501 2871803 45 18334289864221969039 3091708 16 9066276577227002137 335352 9 18338517435492462893 3421961 26 18339363092777242433 34934 24 18410567354012116007 350125 39 18411421730223542016 4214541 1 18338234851749427783 5104073 3 18341328899213793690 7364860 26 18195527214809215273 8809292 202 18335423417850126067 9709674 26 18054509101938879782 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 8.79 3.5 0.63 0.13 1.13 0 -5.34 0.62 0.01 0.11 -0.06 -0.05 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1024.224 > <PUBCHEM_SHAPE_VOLUME> 222.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027833: De-O-methylsterigmatocystin
