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Showing structure for BMDB0109630 (9Z,11E,15Z-Octadecatrienoic acid)
9925637 -OEChem-12282220393D 50 49 0 0 0 0 0 0 0999 V2000 -8.3303 -0.0417 0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9500 -1.8433 0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.1422 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 1.1475 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 0.7563 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 0.5188 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -0.2691 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 1.4653 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 0.3510 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 2.6112 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1192 -0.6457 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 2.5982 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4861 0.3579 1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 1.4744 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 -0.9523 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 1.4660 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 -1.6971 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -2.5649 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 -2.9024 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 -1.9724 -2.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -0.2936 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -0.6824 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 1.9547 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 1.6046 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 1.2309 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 1.5504 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 0.0821 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -0.3165 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 -0.7213 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -1.0845 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.8928 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 0.9012 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 0.7850 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 1.1458 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 3.4896 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 3.4695 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 0.1333 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 0.7615 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 0.6007 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -1.5944 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4589 -0.7353 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 2.3477 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 -1.5439 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0343 -0.6807 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -3.0563 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 -3.9353 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 -2.8827 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 -1.9616 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -0.9474 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -2.3056 -3.1061 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> 9925637 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 72 48 55 81 14 18 73 41 22 61 58 20 4 25 57 51 37 5 2 75 78 19 15 29 45 7 64 60 54 35 16 66 13 12 8 36 62 3 47 76 31 11 77 28 49 27 30 6 86 33 65 32 63 84 74 39 68 9 34 59 83 43 24 42 56 71 40 79 17 85 70 38 52 21 10 53 23 46 50 69 26 44 80 87 82 67 > <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> 0097740500000001 > <PUBCHEM_MMFF94_ENERGY> 10.1105 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10316853 100 17967817154021833771 10378564 45 10737285740480828454 10981352 41 18335416889848008935 11408170 132 9006789644918670691 12661589 4 16661509448466478467 12717326 69 18267872864078222975 12778500 126 17632577136817716248 13533116 47 18411703201137322649 14211702 104 17968948625313597091 14251740 57 18340774745401029222 15183329 4 12251901469564722815 15322687 12 8790879696931962076 15721738 202 18130787828600500050 1768 124 18410290354534096835 18335252 114 9223239550526539528 19377110 9 17131827686315182605 1979834 28 18272925021428521730 20397935 70 18341897385116295190 20554085 129 15267342916677766119 20578428 11 16951142788417382276 21049683 118 12607109687148997044 21150785 3 9367350336756775841 21781051 124 15575012688768825601 21792934 111 18342462500936364385 22864921 267 18272098149913788099 23016692 55 15430031054843219317 25122255 55 17531253893976951369 465052 167 18114173147327632024 5104073 3 17988094305318408801 59682541 52 12179842797146845723 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 19.71 3.08 1.55 47.72 0.66 -0.39 8.79 9.34 -5.19 -0.62 -2.2 0.29 1.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 747.992 > <PUBCHEM_SHAPE_VOLUME> 247.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109630 (9Z,11E,15Z-Octadecatrienoic acid)
