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Showing structure for BMDB0000521 (5Z-Tetradecenoic acid)
5312400 -OEChem-09232116253D 42 41 0 0 0 0 0 0 0999 V2000 0.3160 3.5751 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 1.6271 1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -2.1272 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -3.3149 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 -1.4830 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 -2.9926 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -0.3542 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -1.9485 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 0.3135 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -1.7399 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 1.3894 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 0.6542 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -0.5795 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 1.5478 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 2.8385 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 2.5943 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -1.3740 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -2.4885 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -3.7685 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -4.0809 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -2.2506 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -1.0759 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 -2.6670 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -3.9302 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -0.7558 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 0.4145 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -2.2980 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 -1.0200 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 0.7564 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.4504 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -2.5826 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 0.9716 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 1.8308 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 2.1889 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 1.2257 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 0.4071 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 -0.5115 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 0.9772 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 1.8185 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 3.4387 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 3.4229 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 3.4102 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 42 1 0 0 0 0 2 16 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 11 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 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312400 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 52 54 3 9 69 23 17 53 35 46 8 47 5 36 65 64 2 15 45 13 37 40 62 68 66 42 24 14 4 18 10 31 16 59 25 63 20 12 67 32 44 21 58 55 51 38 27 26 56 22 7 11 39 6 28 57 60 61 34 19 48 30 49 43 41 33 29 50 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 -0.29 12 0.14 13 -0.29 15 0.06 16 0.66 2 -0.57 31 0.15 37 0.15 42 0.5 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 3 1 2 16 anion 4 12 13 14 15 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> 00510F9000000001 > <PUBCHEM_MMFF94_ENERGY> 3.507 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18410853239730530663 14026960 21 17403182491647510225 14123250 116 18339368461206897808 14251745 187 18270955872959120272 14931854 50 18410007775396987428 15003188 8 16390687235889477608 15006816 218 16753249640291740103 20765182 40 18049719922148007548 21141583 151 18342462568911542308 23590187 71 18411420626680600158 3524813 1 18043519727826484439 44154327 71 18052820239404287993 5048184 11 18193563268093718404 526903 126 18411422778174177464 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 6.53 4.78 1.05 6.39 0.63 -0.05 1.96 -2.54 -1.15 1.18 0.01 -0.03 -1 > <PUBCHEM_SHAPE_SELFOVERLAP> 582.798 > <PUBCHEM_SHAPE_VOLUME> 200.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000521 (5Z-Tetradecenoic acid)
