PC-Compound ::= { id { id cid 62852 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 11, 11, 13, 7, 34, 8, 35, 9, 38, 12, 43, 8, 9, 21, 10, 22, 11, 23, 12, 24, 25, 26, 27, 14, 28, 29, 15, 30, 31, 16, 32, 33, 17, 36, 37, 18, 39, 40, 19, 41, 42, 20, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 10, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 11, bottom 7, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 2, bottom 9, below 25, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 48059, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 6538, 10, -3 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 2, 10, 0 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 97751, 10, -4 }, { 100021, 10, -4 }, { 91551, 10, -4 } }, y { { -1345, 10, -3 }, { -1345, 10, -3 }, { -4345, 10, -3 }, { -3345, 10, -3 }, { -3345, 10, -3 }, { -345, 10, -3 }, { -3345, 10, -3 }, { -2845, 10, -3 }, { -2845, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { -1345, 10, -3 }, { -345, 10, -3 }, { 155, 10, -3 }, { 1155, 10, -3 }, { 1655, 10, -3 }, { 2655, 10, -3 }, { 3155, 10, -3 }, { 4155, 10, -3 }, { 4655, 10, -3 }, { -3655, 10, -3 }, { -3465, 10, -3 }, { -3465, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -12373, 10, -4 }, { -19276, 10, -4 }, { 2376, 10, -4 }, { -4527, 10, -4 }, { -4276, 10, -4 }, { 2627, 10, -4 }, { 17376, 10, -4 }, { 10473, 10, -4 }, { -4655, 10, -3 }, { -3035, 10, -3 }, { 10724, 10, -4 }, { 17627, 10, -4 }, { -3035, 10, -3 }, { 32376, 10, -4 }, { 25473, 10, -4 }, { 25724, 10, -4 }, { 32627, 10, -4 }, { -35, 10, -3 }, { 47376, 10, -4 }, { 40473, 10, -4 }, { 41181, 10, -4 }, { 4965, 10, -3 }, { 51919, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-up, wedge-up }, aid1 { 7, 8, 9, 10, 11 }, aid2 { 3, 4, 5, 12, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 25, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E0703800000000000000000000000000000000000000240000 000000000000000000001A00000800000814B08003020800000600000000000000000000000000 000000000000111002000000224000050000070001C0E0AC000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-tetrahydropyran- 3,4,5-triol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S,4S,5R,6R)-2-methylol-6-octoxy-tetrahydropyran-3,4,5-t riol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)1 0(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HEGSGKPQLMEBJL-RKQHYHRCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 292188589, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C14H28O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 29236852, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 994, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 292188589, 10, -6 } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }