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Showing structure for CHEM024952: Avocadynofuran
6857797 -OEChem-09042103173D 44 44 0 0 0 0 0 0 0999 V2000 -6.3973 0.8711 -0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 0.1086 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.7938 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -0.6725 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -0.0700 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 0.1758 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -0.9051 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -0.5309 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6489 -0.1150 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6158 0.2966 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9016 -0.9784 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9197 -0.4393 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 -0.2166 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2193 -0.3879 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1327 0.6621 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0793 0.4389 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5873 1.4001 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0257 1.1564 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 0.9405 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 0.5432 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -1.6428 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.2109 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -1.5218 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 -1.0915 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 0.3057 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 0.8126 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 1.0571 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 0.5540 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -1.3057 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -1.7662 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 -1.4403 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3936 -0.8633 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 0.7189 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 0.3330 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 0.6021 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5709 1.2224 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 -1.8388 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9252 -1.3754 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 -1.3276 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9134 -0.7866 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3089 -1.1707 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0711 0.8567 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9038 2.2824 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8650 1.7931 0.3927 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 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 18 3 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6857797 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 59 15 12 62 17 10 43 48 55 65 13 28 6 41 21 4 61 34 52 7 20 60 14 32 2 16 63 38 35 9 69 5 24 18 42 30 11 51 57 19 37 44 39 45 47 3 33 49 40 68 23 26 50 36 8 25 56 58 31 22 29 53 64 46 66 54 27 67 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.28 11 0.18 12 0.2 13 -0.04 14 -0.15 15 -0.15 16 -0.2 17 -0.01 18 -0.18 41 0.15 42 0.15 43 0.15 44 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 18 hydrophobe 5 1 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0068A44500000001 > <PUBCHEM_MMFF94_ENERGY> 2.8934 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17704076205230454779 11638347 137 14273449272465560816 12091667 2 18408322195004074759 14123256 10 18410857650566764008 14251764 18 14129057010699333592 14251764 46 17846780711271305494 14428016 248 17821736048473104884 14617042 71 18264209274898532260 14729087 3 18412261719058839333 15510794 2 18272657852661560790 155225 1 18342176644707818433 15690457 1 8214144049710465264 1754911 235 16271926026184218192 20621476 8 18413389821851466254 21095086 128 9367349232701968476 21150785 3 13398630549957665403 21360443 89 17531253916053584067 21362267 2 17631716267440049272 21362267 313 18189329088186751184 22224240 67 14634870859758320560 23521765 1 18341895195141929486 246663 6 11169911684800476098 28498 318 17846782893246651790 33684 2 18131914858769374042 4325135 7 14333410047415558120 59521270 166 9799699178376310451 59567204 34 18272934874268959977 59682541 35 16443067214117842624 636775 8 14836111196990717533 67123 10 18411136952364077302 8209 1 17489588965704170202 > <PUBCHEM_SHAPE_MULTIPOLES> 364.56 36.25 1.07 0.73 36.09 0.14 0.03 12.42 2.65 -0.58 -0.07 -0.69 0.03 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 698.52 > <PUBCHEM_SHAPE_VOLUME> 223.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024952: Avocadynofuran
