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Showing structure for BMDB0109617 ((11Z,13E)-11,13-Octadecadienoic Acid)
9838619 -OEChem-12282220373D 52 51 0 0 0 0 0 0 0999 V2000 6.3033 -0.1189 -0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 1.2964 1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 2.1283 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 3.0890 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 2.2148 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 3.0643 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 1.3332 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 1.6942 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 1.4162 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 1.0525 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 0.5352 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 -0.2641 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 0.6278 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -3.0009 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 -1.4461 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 -2.9104 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -3.1673 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 -1.5802 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 -2.7326 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -3.2312 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 1.0952 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 2.3430 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.8556 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 4.1122 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 1.9576 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 3.2579 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 3.7661 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 3.4480 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 1.6220 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 0.2918 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 1.0074 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 1.8237 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 2.4586 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 1.1190 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 1.7276 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 0.9863 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 0.8421 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -0.5116 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1005 -0.2440 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -3.8452 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -2.0958 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 -2.0685 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -3.8141 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 -2.3566 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -2.3316 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -4.0824 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 -3.6626 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -0.6797 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -2.3129 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 -4.0769 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -3.3515 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1487 -0.0539 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 13 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 15 2 0 0 0 0 12 39 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 47 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> 9838619 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 13 29 28 9 19 44 3 84 64 79 43 73 22 23 75 38 32 21 33 37 81 85 59 48 36 34 26 16 25 17 6 72 82 15 18 69 77 5 76 60 71 58 68 87 74 62 42 8 20 27 41 12 55 45 47 57 35 78 7 54 24 4 14 40 52 46 2 30 39 66 86 50 49 67 80 31 56 11 51 63 70 65 83 53 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 10 0.14 11 0.06 12 -0.29 13 0.66 15 -0.15 16 0.14 18 -0.15 19 -0.29 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 13 anion 4 14 16 17 19 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> 0096201B00000001 > <PUBCHEM_MMFF94_ENERGY> 7.12 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10939801 23 18191023615862489416 11200772 71 17971214735931718412 12838863 1 18265883826063380095 13402501 40 18411422816786788963 14251757 17 18268157469700443835 14251757 5 18118702134168910556 14251764 38 18195523688530263210 14647877 51 18196375814685143822 15006816 218 18410299116435886975 16719943 64 18334010613964445619 17093844 170 18410862036060754182 20531524 4 18265921144606622870 20642791 35 18121787123874172171 20721686 56 18335426738366560163 21141583 151 17330844517644109151 238918 7 18343302582852648558 338550 245 18261117357351804438 373842 8 18192984934016102370 5047190 48 17980198909518858708 59755656 215 18409167688405020119 6138700 20 18335136549285820795 6437827 68 18336263453750871642 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 11.95 5.14 1.06 11.8 2.55 0.13 -3.99 -2.29 -1.81 0.92 0.45 0.38 2.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 739.794 > <PUBCHEM_SHAPE_VOLUME> 250.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109617 ((11Z,13E)-11,13-Octadecadienoic Acid)
