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Showing structure for BMDB0109620 ((12Z,15Z)-12,15-Octadecadienoic Acid)
5312453 -OEChem-12282220373D 52 51 0 0 0 0 0 0 0999 V2000 9.8218 -0.9978 -0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 -0.5361 1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 0.7280 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 0.3263 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.9075 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 0.2062 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 1.2902 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -0.1150 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 1.5143 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 -0.2307 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 1.8189 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5097 -0.5118 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 2.0601 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7713 -0.6826 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 1.0834 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -0.3689 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2550 -0.7606 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2402 -1.6685 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7726 -2.4062 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9263 -1.6568 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 1.6659 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -0.0339 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 -0.6294 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 1.0718 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 1.6776 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 -0.0239 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 1.1471 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -0.5743 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 2.2025 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 0.4976 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 -1.0546 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 0.6719 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 0.6263 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 2.3446 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 0.6978 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 -1.0301 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 2.7203 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 1.0169 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -1.4332 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 0.3175 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 3.0861 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6483 1.3491 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 -0.6149 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8901 -0.9336 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 -0.2815 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6519 -1.1010 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6933 -1.8813 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9986 -2.6386 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1359 -3.3821 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7347 -1.4757 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3369 -2.2420 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6020 -0.6903 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 46 1 0 0 0 0 2 14 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 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312453 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 14 59 43 48 76 21 74 10 13 39 40 38 15 3 66 47 9 61 65 57 49 20 60 46 75 23 69 33 44 79 32 25 73 18 41 77 8 54 52 51 53 7 55 45 29 63 71 17 16 78 11 64 72 70 27 31 50 22 26 58 4 36 56 42 37 62 6 68 2 19 28 35 5 12 34 67 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 11 0.14 12 0.06 13 -0.29 14 0.66 15 -0.29 16 0.28 17 -0.29 18 -0.29 19 0.14 2 -0.57 41 0.15 42 0.15 45 0.15 46 0.5 47 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 14 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> 00510FC500000001 > <PUBCHEM_MMFF94_ENERGY> 6.9123 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 17676207988319202652 12091667 2 17131828729644796361 14202775 3 18271530781130914990 14251764 18 17748827393796065418 14251764 46 17346594141022138892 14429380 56 16081095900780223236 15461852 350 18259991457381846604 15510794 2 18060421279066546077 155225 1 8574438625792337135 15690457 1 18335137596814774802 1754908 1 17917988365736292914 18335252 114 14779553396562128710 18643901 69 18333169480192279925 20621476 8 8142082070695752368 21095123 145 18131074844211544556 21095123 293 12103846774065534338 21150785 3 17168146740891404952 21315763 28 18334577932569773060 22224240 67 18187082828981097626 246663 6 18202004334586453086 4339292 15 18341324566103390607 5719381 82 18408888460408621635 5758199 1 13614520749331027220 59521506 201 14115026041100041851 59682541 35 17418091031252812702 636775 8 18341900692351844126 67123 10 18335422366411313620 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 35.91 2.04 0.97 46.9 0.07 -0.1 25.19 1.45 -5.84 0.02 -0.16 0.15 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.236 > <PUBCHEM_SHAPE_VOLUME> 249.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109620 ((12Z,15Z)-12,15-Octadecadienoic Acid)
