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Showing structure for CHEM025105: 5,10-Pentadecadien-1-ol
6536885 -OEChem-09042103253D 44 43 0 0 0 0 0 0 0999 V2000 -4.0837 3.6075 0.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 -1.2525 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -2.2721 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 0.1763 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -1.8594 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 -1.0084 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4406 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 -0.0050 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 1.3625 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -1.6666 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 -1.6213 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 1.4794 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 -0.8485 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 -1.0120 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 2.5302 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9762 1.9492 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -0.8955 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 -0.3766 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1893 0.5064 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 -0.1536 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -2.6638 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -3.1241 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -2.2106 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -2.7358 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -1.7838 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3824 -0.6871 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 0.8603 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 -0.4322 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4073 -0.4612 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 0.8701 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 1.7007 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 1.0630 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -1.2518 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 -2.0431 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1683 1.0580 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 2.3497 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 0.0565 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 -1.9242 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 2.2315 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 2.8828 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4173 1.1107 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7623 2.6878 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 2.4125 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 4.3255 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 10 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 9 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6536885 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 58 2 20 72 30 6 25 7 11 26 69 24 45 49 14 56 4 53 23 46 70 5 10 38 71 44 34 33 73 35 15 59 37 48 22 13 28 64 43 3 31 51 8 65 66 62 57 9 54 19 52 21 27 42 17 12 29 61 36 32 47 60 18 16 40 50 67 39 63 41 55 68 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 -0.29 11 -0.29 13 -0.29 14 -0.29 15 0.28 3 0.14 33 0.15 34 0.15 37 0.15 38 0.15 44 0.4 5 0.14 6 0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 16 hydrophobe 4 4 6 9 11 hydrophobe 4 7 8 12 14 hydrophobe 5 2 3 5 10 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0063BEB500000001 > <PUBCHEM_MMFF94_ENERGY> -0.9488 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18341888601987464905 12390115 104 18131354068852148115 12555020 224 13973686165034658374 12596602 18 17676201347841100363 13075007 39 13479142328068102478 13167372 99 18408317783835135722 13955234 65 16733807719945839162 14251752 14 18272367560438367698 15183329 4 16773805796326198386 15188451 53 8358262522935363466 15326923 133 17630874096550102632 15348495 7 12107786315495320750 1768 23 18263380143096363696 20526848 3 18186519942898434334 20621476 91 10809347766988134078 20765182 5 18409730651407484261 21637258 2 12463302392963199238 21774942 28 18341614837532429732 312425 54 12468898867791941836 445580 204 18409168840184430848 5911458 16 18260275169973637420 7062679 6 18411416211068974578 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 18.57 3.28 1.16 18.39 2.63 -0.13 15.44 -4.8 -3.88 0.44 0.91 0.15 -3.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 588.046 > <PUBCHEM_SHAPE_VOLUME> 205.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025105: 5,10-Pentadecadien-1-ol
