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Showing structure for FDB012633 (Myristoleic acid)
5281119 -OEChem-09032120143D 42 41 0 0 0 0 0 0 0999 V2000 -5.3093 -0.9785 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -0.6711 1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 2.7030 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 1.7320 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 1.9995 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 2.4311 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 1.0402 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 1.5035 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 0.4101 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 0.7155 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -1.5790 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 -2.0770 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -0.6253 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -2.8327 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -0.4530 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -3.3183 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 3.3150 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 3.3903 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 1.1140 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 1.0565 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 2.7715 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 1.4498 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 3.1443 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 3.0276 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 1.5831 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 0.2346 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 0.8712 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 2.1162 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 1.1987 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 -0.2104 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 1.2723 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 -1.1572 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 -2.4537 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -2.7362 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 -1.2272 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -1.0896 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 -3.6918 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -2.1842 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -2.4776 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -3.9980 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -3.8554 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 -1.5491 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 42 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281119 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 33 26 64 31 22 63 49 15 11 3 38 24 20 18 19 9 58 36 1 65 4 51 34 48 47 17 12 2 45 25 39 53 40 23 21 62 37 16 27 50 8 35 42 52 46 57 10 7 43 55 13 59 56 32 28 14 30 44 54 60 29 61 6 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 -0.29 11 0.14 13 -0.29 15 0.66 2 -0.57 31 0.15 36 0.15 42 0.5 8 0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 15 anion 4 11 12 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0050955F00000005 > <PUBCHEM_MMFF94_ENERGY> 2.93 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18265895757118063820 10708813 3 18197497539704277287 117890 22 18337675213442541049 12596602 18 17131833226480310817 13402501 40 18334860514967239299 14251705 54 18195524788242117086 14916288 52 17547854053596618942 15635459 17 18334858298985608787 20645477 70 18042961159262125941 20765182 20 18192742087658494179 21673915 165 18270113664084231303 33824 294 18410288155495043136 5283384 97 18269259301185514791 6438718 38 17773303750743450078 9709674 26 17977940185763653381 9795274 37 17901664873859555018 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 8.95 3.95 1.03 8.6 1.48 0.13 1.97 1.53 -2.02 -0.77 0.28 0.14 0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 582.598 > <PUBCHEM_SHAPE_VOLUME> 200.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012633 (Myristoleic acid)