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Showing structure for BMDB0109624 (10Z,12E-Octadecadienoic acid)
9882163 -OEChem-12282220393D 52 51 0 0 0 0 0 0 0999 V2000 -7.0679 -0.4663 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4714 1.1590 -0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -2.4760 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -1.3267 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -1.9825 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -1.7741 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 -3.0956 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -0.6378 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 -2.6669 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 -1.1484 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 3.4676 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 2.7367 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -2.0437 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 2.5888 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 3.6744 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7927 -0.0149 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -0.7209 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 1.5697 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 0.2475 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 2.9101 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -2.9339 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -3.2523 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -0.5663 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -0.8424 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 -1.2117 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -1.5098 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -2.2202 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -2.5635 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -3.5417 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -3.8947 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 -0.1610 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 0.1324 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -2.0353 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 -3.5600 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 -1.8768 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0855 -1.6240 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 4.0182 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 4.2238 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 2.1590 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 2.0136 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -2.7116 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 2.1054 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 3.2326 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 4.4286 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 4.2075 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 -0.3531 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 1.9554 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -0.0873 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 2.3954 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 2.1630 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 3.5967 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 0.2626 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 52 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 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 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9882163 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 78 82 3 45 77 18 90 49 94 14 29 85 39 9 10 23 21 36 74 52 96 25 8 70 13 7 71 59 44 88 32 55 35 62 76 66 4 19 16 48 64 73 15 57 81 34 6 46 30 33 68 91 20 43 63 87 26 72 60 11 22 53 61 5 50 79 84 83 65 28 95 42 17 80 93 41 51 86 67 27 56 24 1 47 92 31 58 89 75 69 54 37 12 38 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 10 0.06 13 -0.29 14 0.14 16 0.66 17 -0.15 18 -0.29 19 -0.15 2 -0.57 41 0.15 46 0.15 47 0.15 48 0.15 52 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 16 anion 5 11 12 14 15 18 hydrophobe > <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> 0096CA3300000002 > <PUBCHEM_MMFF94_ENERGY> 5.8656 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.428 > <PUBCHEM_SHAPE_FINGERPRINT> 13402501 40 18336826493471578428 13533116 47 18202284744781130737 14681490 219 18411417311013456941 14784336 7 17843961671117103681 14931854 50 18336277747449369662 15210252 30 17968386761744133228 17093844 170 18267582584507992232 19930381 70 18266177429747607610 20621476 13 18194687183867828672 21279426 13 18409444748725569637 21344244 78 17972013874521622170 221357 26 18340211795685121190 23352939 185 18343024350602230579 3014063 31 18410294687860562988 5312510 48 18410857681011395315 532947 4 18339080522462668835 6443956 14 18337113466180468948 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 13.22 5.23 0.83 22.97 3.57 0.09 -3 2.84 -5.05 -0.9 -0.64 -0.17 0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 742.479 > <PUBCHEM_SHAPE_VOLUME> 249.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109624 (10Z,12E-Octadecadienoic acid)
