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Showing structure for FDB112365 (Rhamnose)
25310 -OEChem-09232116083D 23 23 0 1 0 0 0 0 0999 V2000 0.4385 1.4854 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -2.2759 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -1.8418 -0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.1022 1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 1.8391 -1.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -0.9989 -0.4681 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7804 -0.9057 0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5277 0.1068 0.0951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3291 0.5170 -0.0698 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8746 1.4770 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6789 0.6991 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -0.9281 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -1.1984 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 0.0689 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 0.7387 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 2.2264 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 0.4882 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 0.0515 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 1.7378 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -2.9494 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -1.8973 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 0.0800 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 2.8104 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25310 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.56 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 3 -0.68 4 -0.68 5 -0.68 6 0.28 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 6 1 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000062DE00000001 > <PUBCHEM_MMFF94_ENERGY> 24.8683 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.801 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 14241069337004178205 13024252 1 16443885254821204240 16945 1 18270410493489962369 18185500 45 16610536333756709396 21040471 1 18340202999196206344 241688 4 18049150361221273608 2748010 2 18194402190980528236 5084963 1 17772739477412469735 > <PUBCHEM_SHAPE_MULTIPOLES> 197.03 2.53 2.12 1 1.41 0.48 -0.05 -0.01 -0.55 -0.35 0.55 -0.32 -0.27 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 392.078 > <PUBCHEM_SHAPE_VOLUME> 114.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB112365 (Rhamnose)