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Showing structure for FDB002930 (2-Hexen-1-ol)
5318042 -OEChem-09042103173D 19 18 0 0 0 0 0 0 0999 V2000 3.1532 0.9567 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -0.6208 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 0.4860 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -0.5562 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 0.4080 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.3635 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.3103 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 -1.6011 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -0.5460 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 1.4684 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 0.4102 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -0.6868 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 1.2078 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 0.5165 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -0.5496 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -0.2404 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 -0.4552 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.0830 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 1.6336 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5318042 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 3 15 36 24 22 2 28 34 33 4 31 27 16 23 10 11 38 26 14 20 13 9 17 25 32 30 12 19 6 29 18 21 7 35 39 5 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 12 0.15 16 0.15 19 0.4 2 0.14 4 -0.29 6 -0.29 7 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051259A00000001 > <PUBCHEM_MMFF94_ENERGY> -1.1731 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17385442107555864589 12897270 3 16128655245214897419 14325111 11 18409730651370047587 14390081 3 18412826875992435129 21293036 1 15482668000447400400 29004967 10 14418130712506965166 5460574 1 11458430132729698307 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 5.72 0.89 0.68 0.76 0.06 -0.01 1.72 0.25 -0.21 0.01 0.05 -0.02 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 241.823 > <PUBCHEM_SHAPE_VOLUME> 91.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002930 (2-Hexen-1-ol)