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Showing structure for CHEM026203: Luteic acid
5319108 -OEChem-10181906293D 31 33 0 0 0 0 0 0 0999 V2000 -0.8750 2.4363 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 -2.2923 -0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 2.3039 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 -1.8889 -0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -0.1365 -0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.6451 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 3.7562 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 -3.0985 1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -3.2915 -1.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 -0.0004 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 0.1290 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 1.4102 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 1.1606 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -1.2206 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -0.9748 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 1.1411 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 1.5767 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 2.6319 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 -1.2606 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -0.8090 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -0.0807 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 0.4662 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -2.6034 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 2.5694 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 -2.2058 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -2.7243 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 3.0462 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -2.6762 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2407 0.7737 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 -0.2303 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -4.0323 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 21 1 0 0 0 0 5 29 1 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 7 18 2 0 0 0 0 8 23 1 0 0 0 0 8 31 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319108 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.23 12 0.09 13 0.08 14 0.09 15 0.08 16 0.08 17 -0.15 18 0.63 19 -0.15 2 -0.53 20 0.08 21 0.08 22 0.08 23 0.63 24 0.15 25 0.15 26 0.45 27 0.45 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.5 4 -0.53 5 -0.53 6 -0.53 7 -0.57 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 23 anion 6 1 10 11 12 13 18 rings 6 10 13 14 16 19 21 rings 6 11 12 15 17 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 572 > <PUBCHEM_CONFORMER_ID> 005129C400000001 > <PUBCHEM_MMFF94_ENERGY> 108.5704 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.025 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16537358789096466023 10616163 171 18267026239971269566 10693767 8 18129076988872151903 10906281 52 18269293363969862516 10967382 1 18410855473023613196 1100329 8 18266740357999287201 11578080 2 16770412866524883283 11680986 33 18121780800996763697 12011746 2 18411138051806984277 12403814 3 17530960293611485044 12553582 1 18410566327594157452 12838862 33 18338778096419587084 13132413 78 18412826897483349372 13140716 1 17977950416381092113 138480 1 17690280404655245839 14178342 30 18052519248048627464 14223421 5 17977949312505860040 14790565 3 18339091392851633560 15196674 1 18410856516690129612 16945 1 18266739275736139205 193761 8 17978510067757470709 19591789 44 18338516330994550055 19930381 70 18338797784639264807 20028762 73 18129943498635155663 20510252 161 18271244915441586984 20739085 24 18048908232556668841 20905425 154 17765152765592449703 21197605 99 17978525444775177755 21267235 1 18410583889404142470 21421861 104 17540259739721096609 21501502 16 17978228588454131341 2334 1 18410855434464021965 23366157 5 17753884227887384124 23402539 116 18343010073761627860 23558518 356 17611180855284291498 23559900 14 18342458158597665012 238 59 17830128568876841765 2748010 2 18338798914188958677 335352 9 18410855503099109605 34934 24 18338229470677560930 350125 39 18049729812586693539 5104073 3 18338797818940715496 589210 1 18050849123844872961 6138700 20 18194967340200382886 69090 78 18411979187035052559 7364860 26 18268991071271149200 7832392 63 18268144434675095566 8809292 202 18263082287145482570 9709674 26 18340491182917446102 > <PUBCHEM_SHAPE_MULTIPOLES> 420.51 6.77 3.76 0.67 0.82 0.06 -0.03 -0.59 0.05 -0.24 -0.02 -0.08 0.28 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 958.542 > <PUBCHEM_SHAPE_VOLUME> 214.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026203: Luteic acid
