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Showing structure for BMDB0109621 ((7E,9Z)-7,9-Octadecadienoic Acid)
46244426 -OEChem-12282220383D 52 51 0 0 0 0 0 0 0999 V2000 -7.3298 -3.2301 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7033 -2.2484 1.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -0.5050 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 -1.4930 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 0.7695 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 -2.7524 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 1.7705 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 -3.7248 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 3.0802 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 0.2485 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 1.2595 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 -0.5540 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 2.0808 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 -4.9633 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 4.0307 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6873 -1.5542 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 3.0503 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 4.0117 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 3.0701 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6121 -2.3466 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -0.9774 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.2468 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -1.7678 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 -1.0118 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 0.5181 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 1.2333 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6277 -3.2459 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1104 -2.4735 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 1.9965 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 1.2966 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 -4.0264 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 -3.2303 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 3.5880 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 2.8786 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 0.7754 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 -0.4366 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 1.9288 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 0.7277 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 0.1335 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -1.0884 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 2.6476 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 1.4078 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -5.4994 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 -5.6454 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3538 -4.6978 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 4.7578 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3019 -1.0192 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -2.2615 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 3.7776 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 4.7318 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 2.3290 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9313 -3.7696 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 52 1 0 0 0 0 2 20 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 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 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 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 46244426 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 69 57 31 8 65 19 12 32 5 45 40 18 3 26 47 72 54 30 9 55 2 67 17 22 53 73 23 25 58 84 61 76 48 27 78 93 91 29 51 14 80 52 62 13 88 44 39 36 82 89 85 96 95 60 86 33 71 50 37 63 15 90 77 4 56 7 64 87 59 42 70 6 24 28 97 41 66 20 81 83 43 74 21 34 68 11 35 38 94 46 49 79 92 16 75 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 13 0.14 15 -0.29 16 0.06 17 -0.29 18 -0.15 19 -0.15 2 -0.57 20 0.66 46 0.15 49 0.15 50 0.15 51 0.15 52 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 20 anion 3 10 12 16 hydrophobe 3 11 13 17 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> 02C1A24A00000001 > <PUBCHEM_MMFF94_ENERGY> 4.6997 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 10319688 140 18265335182619628508 11197282 1 18410854330863168302 117089 54 18339365171552580214 11761917 116 18338805503677003062 12107183 9 18200326433342639153 13533116 47 18126570256926936065 13911852 28 18411698833430142517 13955234 65 17912077553881186801 13989917 61 18193557998095311507 14251740 57 18410006680106979856 14251764 30 18411135822718892299 14429380 30 18339641119159179350 14866123 147 18126004858605116969 15019793 15 17979353384866485839 15152005 1 18340486673286980734 15475509 35 18129378383443067681 15728490 83 18194406589101093914 16728300 4 18202004356995187253 17492 89 18410853240047509332 17859628 70 18267581497517749888 19053607 189 8646481878417272318 20165401 70 18198622340637861447 20843269 155 18192707844390404538 21307412 95 18190450568077225277 229767 8 18410578353286821654 23569914 152 17981288307041771525 23569914 2 13540516887016460283 270888 7 9079106761569072772 2835820 82 18338515356892289231 345986 75 17703517691620158593 57634706 306 10663557963307064049 7970288 3 18339357440747999766 88748 71 18411135835704761756 9980921 52 17915437589002165359 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 21.49 7.69 0.89 11.43 1.13 0.07 42.09 0.85 -7.7 0.93 0.59 0.12 1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.129 > <PUBCHEM_SHAPE_VOLUME> 250.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109621 ((7E,9Z)-7,9-Octadecadienoic Acid)
