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Showing structure for CHEM027012: 4,8,12,15-Octadecatetraenoic acid
131751278 -OEChem-09042104493D 48 47 0 0 0 0 0 0 0999 V2000 -0.8919 -3.4404 1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -4.4188 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 2.2383 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 0.9046 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 2.9058 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 1.7966 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 2.5109 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 2.6146 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7632 -0.2794 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -2.3447 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 2.0819 2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -1.1663 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -2.3129 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 1.7533 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 1.0570 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -0.3001 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -0.7615 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -0.0371 -2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 -3.5004 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8516 0.6984 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 3.0511 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 2.2596 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 0.9201 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 0.7970 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 3.0729 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 3.8489 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 1.6909 2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 0.8243 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 2.6343 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 2.4977 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -0.4066 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -2.3963 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -3.2611 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 2.6040 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 -1.0467 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -2.3016 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -1.4060 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 2.0143 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 0.9368 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 1.6991 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -0.9907 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -1.7807 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -0.7643 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 0.6688 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6062 1.4602 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3349 1.1992 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5769 0.0071 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -4.2106 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 48 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 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 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751278 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 35 85 26 38 45 36 105 52 10 94 7 63 30 46 18 113 98 56 15 86 89 17 74 11 59 57 1 23 39 79 12 70 27 109 22 76 111 6 90 5 78 13 82 49 66 4 61 58 88 60 32 44 37 28 33 77 64 110 19 83 96 54 9 68 80 47 100 8 48 53 67 97 101 102 107 21 65 108 55 43 112 114 72 81 34 84 75 31 24 71 50 40 95 93 14 25 42 99 87 3 62 106 104 92 41 73 20 16 69 103 51 29 91 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.65 10 0.14 11 -0.29 12 -0.29 13 0.06 14 -0.29 15 0.28 16 -0.29 17 -0.29 18 0.14 19 0.66 2 -0.57 29 0.15 3 0.14 30 0.15 31 0.15 34 0.15 35 0.15 38 0.15 4 0.14 41 0.15 42 0.15 48 0.5 5 0.14 6 0.14 7 -0.29 8 -0.29 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 19 anion 4 3 4 7 9 hydrophobe 4 5 6 8 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA5D6E00000002 > <PUBCHEM_MMFF94_ENERGY> 5.645 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.506 > <PUBCHEM_SHAPE_FINGERPRINT> 10688039 33 17035860369833241370 108634 29 18198644296530998116 11014199 57 17618785760708168579 11427363 43 17110970787722112127 12539773 59 17196034547733791176 12661589 4 15407767190543349149 12769317 202 18335409162790549495 13402501 40 17764037156432600931 14931854 50 18343309175411131652 15322687 12 18335975437290841485 15324115 91 18261379040971483151 17138139 8 18059852917280544292 19026451 147 18271230630491221199 238 59 18271525424034487166 4283 87 18200604583344092928 437795 51 18337961194620998443 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 9.31 5.09 1.93 8.4 4.7 0.08 -2.62 -8.06 -3.53 3.1 1.18 -0.47 -1.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 752.187 > <PUBCHEM_SHAPE_VOLUME> 245.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027012: 4,8,12,15-Octadecatetraenoic acid
