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Showing structure for FDB023136 (Gulonic acid)
152304 -OEChem-09032120383D 25 24 0 1 0 0 0 0 0999 V2000 -1.1994 1.8450 1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 1.8082 0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 0.6017 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 0.3748 -1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 -1.3140 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -2.1057 0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -1.0001 0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 0.6601 0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6433 1.0601 -0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6221 -0.1533 -0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4464 -0.1181 -0.8167 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8779 -0.5584 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 -1.1002 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 0.0823 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 1.7494 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 -1.0672 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -0.6585 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 0.3276 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 -1.1521 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 2.4181 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 2.0688 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 1.3684 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -0.3773 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -2.1019 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -2.7281 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 13 2 0 0 0 0 8 9 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 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152304 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 32 49 16 45 7 47 31 46 24 27 17 38 18 33 11 48 50 19 41 8 5 29 2 51 26 28 44 6 30 39 10 14 13 9 25 35 40 12 52 20 37 21 43 22 23 15 34 36 42 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 0.28 11 0.34 12 0.28 13 0.66 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 25 0.5 3 -0.68 4 -0.68 5 -0.68 6 -0.65 7 -0.57 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 6 7 13 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 000252F000000001 > <PUBCHEM_MMFF94_ENERGY> 23.4831 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.068 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 8352695859052083980 12897270 3 17604440707324844879 12932764 1 18410581708009129613 14128692 85 18187650141835535366 15310529 11 17894634763956900335 16945 1 18131632279020620038 20201158 50 18260264135996840971 20645477 70 18201718518110268359 20653091 64 18413111658257689024 21501502 16 18040437655200185501 23532345 11 17984691221555067690 23552333 60 17988369276896845209 23552423 10 18338807800698145457 5084963 1 17894349968796422258 528862 383 18129095813254334173 > <PUBCHEM_SHAPE_MULTIPOLES> 226.45 4.65 1.78 1.14 2.34 0.02 -0.24 1.92 -0.32 -0.29 0.52 -0.21 -0.24 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 435.372 > <PUBCHEM_SHAPE_VOLUME> 136.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023136 (Gulonic acid)
