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Showing structure for #
5780 -OEChem-03112021493D 26 25 0 1 0 0 0 0 0999 V2000 -1.1862 -1.7940 -1.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -1.5607 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.5745 0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 -0.5685 1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 2.0270 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 1.6744 -0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -1.0290 0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7399 -0.4759 -0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6133 0.0623 0.4716 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4925 0.3096 0.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9264 1.0995 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 0.8299 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -1.7454 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 0.1596 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 0.5674 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 1.1525 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 0.6461 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 1.6660 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 0.0103 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 1.3994 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 -1.2399 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -2.1366 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 -1.2098 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 -0.0481 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 1.5208 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 2.4038 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5780 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 19 15 20 13 4 17 23 24 11 9 22 10 18 5 3 26 6 2 16 14 12 21 8 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.28 11 0.28 12 0.28 2 -0.68 21 0.4 22 0.4 23 0.4 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000169400000001 > <PUBCHEM_MMFF94_ENERGY> 27.7866 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.938 > <PUBCHEM_SHAPE_FINGERPRINT> 100427 49 17403453464985907793 12932764 1 18202279255559186162 13380535 21 17988098784062151366 13839132 238 18335708212672844429 14251711 518 18191298493062583940 14648413 74 18193004728839172631 15775835 57 18265058118384153792 16945 1 18200864201332162191 19973954 147 18337958874462809229 20653085 51 18340209570627914625 21028194 46 18342458179238759544 21040471 1 18130496474861345754 21922407 69 17823396361874256714 230 275 18124864664882725305 23235685 24 17917715729100475201 369184 2 17168131360761081123 5084963 1 18271253724609271955 81228 2 17412446310254808671 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 4.4 1.8 1.14 0.06 0.25 -0.23 2.14 -0.23 0.46 0.58 -0.37 -0.23 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 398.003 > <PUBCHEM_SHAPE_VOLUME> 131 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x913cbe3c>