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Showing structure for BMDB0109622 ((8E,10Z)-8,10-Octadecadienoic Acid)
9817171 -OEChem-12282220383D 52 51 0 0 0 0 0 0 0999 V2000 6.4063 -0.9776 0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 0.4235 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 -2.4421 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -2.5650 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 2.2371 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 -2.1166 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -2.8862 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 1.2964 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 2.3536 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 1.1210 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 -0.7639 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -3.0501 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 3.2448 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 0.1186 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 0.4020 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 -3.3016 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 3.3009 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 1.2949 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 2.4090 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 -0.0986 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 -3.3919 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -1.6838 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 -1.6302 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -3.3476 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 1.8740 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 3.2328 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4852 -2.1562 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 -2.9072 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -3.8071 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 -2.0886 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 0.3154 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 1.6782 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 1.3475 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 2.7512 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 0.7765 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 2.0896 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 -0.6645 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -0.7392 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 -3.8807 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -2.1466 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 4.2681 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 2.9441 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 0.4861 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -0.8480 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 0.5072 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 -2.4670 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -3.4133 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -4.2153 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 4.1042 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 1.1510 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 2.5203 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 -1.1396 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 52 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 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 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 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 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9817171 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 34 14 67 17 32 80 24 13 66 73 16 68 76 47 45 77 44 5 21 60 58 53 25 55 3 26 19 12 15 38 57 18 61 4 69 43 36 62 28 51 72 8 22 70 42 33 78 7 2 30 41 59 20 39 50 74 46 31 71 9 27 10 56 11 49 6 48 75 29 63 54 65 79 37 64 40 23 35 52 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 11 0.14 13 0.14 14 0.06 15 -0.29 17 -0.29 18 -0.15 19 -0.15 2 -0.57 20 0.66 45 0.15 49 0.15 50 0.15 51 0.15 52 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 20 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0095CC5300000001 > <PUBCHEM_MMFF94_ENERGY> 4.9962 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18409724054490367042 10693767 8 17266639000545659791 11458722 379 18410570717018923021 11513181 2 18058444301109771143 12788726 201 18337960081970962426 13941206 138 18040715861612345426 14251740 79 18412829100843478025 14251757 5 18191035692940838318 14289585 56 17240763918208773724 14461889 52 18130779089217921144 14931854 50 18337941334275185663 15322534 239 18408322206876360762 15629462 23 16700348404317351912 17627616 140 18190173490693175707 23559900 14 18270669987057044353 338550 245 18262805039123570206 5282940 2 18191302680755638787 57828716 94 16879347802277574962 59755656 215 18411695466074984317 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 12.5 5.21 1.08 17.42 0.83 0.14 1.61 4.47 -4.05 -1.68 0.07 0.23 -1.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 740.883 > <PUBCHEM_SHAPE_VOLUME> 250 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109622 ((8E,10Z)-8,10-Octadecadienoic Acid)
