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Showing structure for CHEM023428: 10-Oxo-11-octadecen-13-olide
9882599 -OEChem-09042102243D 51 51 0 1 0 0 0 0 0999 V2000 0.9617 -0.7378 -0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -1.7139 1.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 3.3495 -0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 -2.0978 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 -1.0344 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 -2.0316 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 0.4181 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 -3.1370 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 0.8829 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 1.0852 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 0.5677 0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6817 0.1752 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -2.9302 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 2.3374 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 0.6802 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.4426 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 -0.2098 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -1.7484 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 2.5735 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 1.8206 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 0.3080 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 -3.0869 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 -2.0023 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6001 -1.1175 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7047 -1.2683 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -1.0566 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -2.1176 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 1.0654 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 0.5434 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 -4.1054 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -3.1779 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 0.2363 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8552 0.7861 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 2.1032 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 1.1339 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 0.5173 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 0.1274 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 -0.8464 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 -2.7932 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -3.8098 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 2.6484 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 2.9968 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 0.7088 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 1.7073 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 1.7170 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2227 -0.2543 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -1.2330 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 1.5093 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4953 0.3366 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -0.3439 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7043 1.3176 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9882599 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 17 15 2 9 14 10 16 12 8 13 6 3 11 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.43 11 0.42 13 0.06 14 0.06 16 -0.29 18 0.66 19 0.49 2 -0.57 20 -0.14 3 -0.57 45 0.15 48 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 4 10 12 15 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0096CBE700000001 > <PUBCHEM_MMFF94_ENERGY> 17.4806 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17979637063266875295 10670039 82 18412257337654257170 10759866 29 17968925410223804691 11458722 379 18411134770800168391 12553582 1 18339348730860603513 12645989 146 17983296220541710543 12788726 201 18409161134818021034 12838862 33 18339907252671204377 12954195 1 18343868797049390080 13941206 138 18113897160981925338 13947920 75 18335696170380969402 14251740 79 18411418435999203458 14251751 93 18340485573621254444 14251757 17 17702400450224316846 14251757 5 18337106881921828870 14765038 42 17987253148367785425 14931854 50 18338497726019423823 15021287 119 17458067067206468636 15183329 4 18410009936541431662 15510794 2 18060706071251017558 15629462 23 16701195058177365432 17492 54 18335966615913389991 17980427 23 17023762112443282372 19958102 18 18410576150574962102 20775438 99 16114822577701471423 21236236 1 18342459253144029228 23402539 116 18413387661509056372 23419403 2 16916214623880471458 23559900 14 18270395135446905064 23566358 2 18271247097532808926 25147074 1 18113889439389888810 474229 33 18408889516432428160 5283173 99 18343302600322544632 59755656 215 18342176626952520932 59755656 520 18337111173047422708 70251023 43 17259614275730698623 7226269 152 18335699490000610486 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 12.32 3.69 0.96 24.91 0.49 -0.18 -1.52 2.59 -4.5 -0.01 -0.34 0.06 -0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 798.665 > <PUBCHEM_SHAPE_VOLUME> 250 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023428: 10-Oxo-11-octadecen-13-olide
