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Showing structure for CHEM022978: Avenanthramide 1p
6443019 -OEChem-09042101583D 34 35 0 0 0 0 0 0 0999 V2000 7.1850 -1.0966 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 2.2507 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -2.9050 0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 -2.4639 -0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 0.1061 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 0.3726 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -0.6680 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 1.6926 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 0.5029 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -0.3816 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 1.9791 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 0.9419 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 1.0638 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 1.0305 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 -0.8333 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 1.3016 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 0.3472 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.3707 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 0.7641 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -0.5721 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -2.0617 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 2.5542 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -0.8770 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -1.1651 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 3.0092 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 1.1655 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 2.1495 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -1.4875 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 2.3448 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.7346 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -2.4119 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5638 1.3910 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 -2.0313 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -3.8406 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 33 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 34 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 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 9 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6443019 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 6 4 7 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.18 14 0.62 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.63 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.45 34 0.5 4 -0.57 5 -0.55 6 0.12 7 0.09 8 -0.15 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 3 4 21 anion 6 6 7 8 10 11 12 rings 6 9 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0062500B00000001 > <PUBCHEM_MMFF94_ENERGY> 68.2042 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.654 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18122906701853620207 10595046 47 18334860571197563460 11045515 52 18113052727472603228 11045977 3 17988636419694374216 11315181 36 17418092122317086937 11405975 8 18343301500220281169 11524674 6 17346313791289670991 11796584 16 18342177743902753134 12107183 9 17616249187387534688 12236239 1 18186804681691821020 12516196 113 18060134340912949480 12616971 3 17458350749247652188 12788726 201 17702381741441747113 12916748 109 9007057989156619936 13167823 11 18408602591215889898 13288520 33 18411418415025676245 14251764 18 18343304769312527945 14341114 176 18411984675845228736 14420673 8 18411421682868177431 14461889 52 18268702974345853704 15042514 8 18337112393229818723 15183329 4 18335416846391758298 15196674 1 18410011065600605930 15250474 111 18262222379027839898 15348495 7 17988071296803798056 15537594 2 17895191078196652362 17492 89 18120655996638910355 17834072 33 18335140903923885356 17844677 252 18411987978854589848 17857418 61 18410571773765585210 19489759 90 17275385374482376065 20681677 155 18334574629407184609 21267235 1 18336269020181279579 220451 1 18260835877922000496 22950370 63 18408604781617731300 23035841 295 18409167697021367368 23402539 116 18408039611166140100 23536379 177 18408323259412302232 23559900 14 18270391806203880513 26918003 58 18131632274805027208 3004659 81 18334012775113437632 335352 9 18411134737042024917 338550 245 18408889555424958710 4073 2 18113904900881634258 4214541 1 18410855460244524641 5104073 3 18343581867327311088 559249 180 18410290290035416063 59755656 215 18271248205956105150 59755656 520 16877946031260069787 6327066 14 17827068516839266957 67856867 119 18263085564675723116 7226269 152 17846219904559878289 7495541 125 18059854004529781792 999808 66 17895488002845836875 > <PUBCHEM_SHAPE_MULTIPOLES> 403.71 16.95 2.39 0.65 15.4 1.1 0.01 2.72 0.26 -2.83 0 0.05 0.04 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 869.874 > <PUBCHEM_SHAPE_VOLUME> 220.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022978: Avenanthramide 1p
