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Showing structure for CHEM025696: (Z,Z,Z)-1,8,11,14-Heptadecatetraene
5352710 -OEChem-10012102343D 45 44 0 0 0 0 0 0 0999 V2000 2.0695 0.7624 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 1.6200 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 0.3799 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 2.0152 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4809 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 2.8529 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 2.5267 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -1.8076 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 1.2891 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 0.1355 2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -1.5811 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -1.1436 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -2.2156 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -1.6946 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -1.2928 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 -1.5660 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 0.2005 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 1.2992 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.1427 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 2.5293 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 1.0733 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 -0.1533 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9407 1.2929 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 1.1041 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 2.6060 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -0.6661 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 0.0772 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 3.7742 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 3.1876 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -2.4737 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 1.5048 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 1.0783 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 0.3439 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -2.5763 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 -0.9365 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -1.9139 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9493 -3.1892 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 -1.5906 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -1.9262 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 -1.7705 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 -1.7495 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -1.6627 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 0.3719 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 0.7029 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 0.6787 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 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 8 13 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5352710 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 109 1 22 97 103 77 46 62 86 4 13 57 72 101 74 99 105 40 31 89 18 7 88 81 20 108 58 38 35 87 12 65 37 39 110 42 52 79 83 54 67 32 29 43 106 17 45 14 82 73 85 26 41 56 71 51 33 61 15 2 53 102 76 69 68 9 50 16 84 28 64 100 104 95 107 21 78 24 23 25 6 48 63 91 30 75 34 98 60 47 11 90 66 49 44 70 5 36 59 80 96 10 19 94 55 27 93 8 92 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 10 -0.29 11 0.28 12 -0.29 13 -0.3 14 -0.29 15 0.14 16 -0.29 28 0.15 29 0.15 30 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 42 0.15 5 0.14 6 -0.29 7 -0.29 8 -0.29 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 13 hydrophobe 1 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051AD0600000003 > <PUBCHEM_MMFF94_ENERGY> 8.3804 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11321824 6 18054261827596661088 12035759 4 17971179340488662961 12400796 359 11887681731535142685 12403259 327 13035025297442160599 12633257 1 12389588916368945110 12788726 201 18341052908810157436 13004483 165 18201711843150490550 14251751 93 17532358778255809237 14251757 17 17385434427801171519 17834072 14 17132116878942097605 19777482 4 18334867086483343592 20600515 1 16988284286666139671 20626108 58 17201909543583263863 22802520 49 17827920947170758017 23419403 2 16772928385978564441 23526113 38 17677324047374691319 2637199 183 16298373687289225021 445580 13 16342573049255456936 6438754 60 18336256912146836747 85463 6 18202013126737903420 9862260 156 18273205405641905543 > <PUBCHEM_SHAPE_MULTIPOLES> 349.85 7.19 3.14 2.13 2.23 1.25 0.66 -4.98 -3.53 0.21 0.5 -0.76 0.22 -1.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.181 > <PUBCHEM_SHAPE_VOLUME> 215.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025696: (Z,Z,Z)-1,8,11,14-Heptadecatetraene
