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Showing structure for BMDB0109629 (9Z,11E,15E-Octadecatrienoic acid)
11364960 -OEChem-12282220393D 50 49 0 0 0 0 0 0 0999 V2000 -7.4617 -0.6650 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 -1.0894 0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 1.3721 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 2.1107 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 1.2234 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 2.2071 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 0.4147 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 2.8608 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 0.2212 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 2.8727 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3783 -0.5830 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 1.9271 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 -1.3696 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 0.7918 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -2.0385 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -0.1514 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -2.6458 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.3578 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -2.9658 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -2.1353 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 1.9029 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 0.3749 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 3.1209 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 1.5926 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 0.7328 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 2.2189 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 2.7595 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 1.1927 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 0.9192 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 -0.5666 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 3.9061 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 2.4098 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 -0.3010 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 1.2008 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 3.6884 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 2.0098 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -2.1196 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 -1.0981 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 0.6748 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -2.8472 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -1.3289 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 -0.0361 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -3.3748 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1906 -1.1773 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -1.6265 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -3.9857 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -3.0483 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -2.0694 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -1.1174 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -2.5889 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 44 1 0 0 0 0 2 11 2 0 0 0 0 3 4 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 2 0 0 0 0 10 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11364960 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 13 19 66 6 48 38 37 70 86 4 18 85 78 84 46 14 34 5 20 79 64 56 77 59 68 58 11 83 28 10 33 61 75 57 16 39 30 92 8 35 60 42 24 54 63 89 17 73 69 7 36 52 26 3 91 74 45 41 67 71 65 22 2 82 53 43 32 81 9 55 21 51 87 40 50 27 88 25 29 80 90 12 31 15 76 49 72 23 62 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.65 10 -0.29 11 0.66 12 -0.15 13 0.14 14 -0.15 15 0.14 16 -0.29 17 -0.29 18 -0.29 19 0.14 2 -0.57 35 0.15 36 0.15 39 0.15 42 0.15 43 0.15 44 0.5 45 0.15 8 0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 11 anion 4 13 15 16 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00AD6A6000000001 > <PUBCHEM_MMFF94_ENERGY> 7.8477 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10316853 100 18335424603213685426 114674 6 18410290311758399960 12778500 126 16988572264397079225 12838863 1 18335976468642856930 13402501 40 18335424590671317720 13533116 47 18060139872667484729 13773456 30 18052254287422493952 14251740 57 18060422369961852470 14931854 50 18263938656981162446 15003188 105 18189331282446060314 15110567 62 18410294696376508126 15324115 91 16588303826338378970 15721738 202 17917998247975999531 19026451 147 18263637364856887074 20645477 70 18409163329298720168 21197605 99 18269837691045432182 444735 86 18335411340581184413 5312625 73 18410294705209302207 57359948 33 15865171530974817039 57828716 16 14346080888850977283 59755656 215 18040989666315106305 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 15.57 4.06 1.37 32.8 0.02 0.47 4.68 -4.47 -5.03 0.88 -0.7 1.05 1.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 745.739 > <PUBCHEM_SHAPE_VOLUME> 248.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109629 (9Z,11E,15E-Octadecatrienoic acid)
