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Showing structure for CHEM025862: Dodecadienoic acid
25480 -OEChem-10012102393D 34 33 0 0 0 0 0 0 0999 V2000 5.3680 1.7557 -0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 1.2978 1.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 -0.4905 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -0.8449 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 0.9443 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -2.2703 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 1.3605 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -2.6789 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 2.7606 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 -1.8374 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 -1.1516 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -0.3459 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.3347 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.1658 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 -1.1863 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 -0.6037 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -0.7500 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 -0.1262 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 1.6363 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 1.0482 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -2.3646 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -2.9753 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 1.3058 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1031 0.6483 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -2.6466 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -3.7219 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 2.8387 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 3.5063 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7664 3.0046 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8116 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -1.1880 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 -0.3064 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 0.2978 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0746 2.3045 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 34 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 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 3 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 3 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25480 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 66 102 67 16 60 98 6 82 19 70 2 101 79 37 94 35 62 5 32 13 48 27 26 15 9 47 100 90 31 81 42 95 56 8 34 7 25 4 104 41 18 99 73 57 77 97 59 72 10 84 64 30 43 96 88 14 61 87 17 3 24 103 49 86 21 12 29 53 22 39 105 74 28 11 50 106 51 75 46 76 36 52 55 89 54 63 92 65 80 58 44 91 85 20 45 23 38 93 68 71 33 83 40 78 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.65 10 -0.29 11 -0.15 12 -0.15 13 -0.14 14 0.71 2 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 9 hydrophobe 3 1 2 14 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 2 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000638800000001 > <PUBCHEM_MMFF94_ENERGY> 6.8555 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 11046707 91 9223242835680693822 122479 349 18335142024340942770 12390115 104 18341346547429727379 12633257 1 15719403853540487763 13955234 65 17974575689559350203 14123255 352 18411420613668896291 14123255 52 18411136922510406743 1420 369 8646766703267746653 14251710 61 8935000369317239667 14251731 5 9007052466039582895 14251732 14 16629660935022512485 14251740 57 8285900372856010853 14251764 38 17982158230385974632 14251764 75 18341340989832139737 14774955 27 18337386020989751013 15342168 16 18338232661949096903 17810953 82 18263086530784538061 17834072 32 18410293626971842997 193927 3 7997972383692125083 20374829 77 9871477503858837635 20388580 30 10807923882023838003 20621476 21 13541307625135168213 20621476 66 18335425707637543556 20645477 56 18057335074397709546 20645477 70 16772697523508516806 20767249 142 9511453425139183725 21401589 2 18334868203733964899 22765269 38 18115296775497371541 23403322 49 9799694792291748855 23590187 49 18410292510591595383 270888 7 18410573964088454629 2838139 119 18272360984120445717 3014063 24 12107798436452173441 316301 35 9150879560209081413 3246875 12 18408889530187482451 351380 3 9799691493619852029 4028521 119 18059860592381716842 5352402 22 13768196173793258618 59345606 38 18411699872727442279 59682541 52 16701464450725387268 7064713 232 18334013921078779164 76465 3 9439400229227135047 77188 2 17329147970854907999 7808743 9 18409447007540159251 7970288 3 9583520901765829077 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 13.89 3.07 0.8 2.28 0.39 0.07 -16.21 0.2 1.75 -0.11 -0.61 -0.16 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 513.417 > <PUBCHEM_SHAPE_VOLUME> 172.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025862: Dodecadienoic acid
