PC-Compound ::= { id { id cid 62142 }, 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, 49, 50, 51, 52, 53, 54 }, element { o, o, o, o, o, o, c, c, 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, 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, 21, 21, 21, 22, 22, 22 }, aid2 { 10, 11, 11, 13, 7, 40, 8, 41, 9, 42, 12, 49, 8, 9, 23, 10, 24, 11, 25, 12, 26, 27, 28, 29, 14, 30, 31, 15, 32, 33, 16, 34, 35, 17, 36, 37, 18, 38, 39, 19, 43, 44, 20, 45, 46, 21, 47, 48, 22, 50, 51, 52, 53, 54 }, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 10, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 11, bottom 7, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 2, bottom 9, below 27, 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, 49, 50, 51, 52, 53, 54 }, 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 }, { 94651, 10, -4 }, { 103312, 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 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 6538, 10, -3 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 2, 10, 0 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 106412, 10, -4 }, { 108681, 10, -4 }, { 100212, 10, -4 } }, y { { -2095, 10, -3 }, { -2095, 10, -3 }, { -5095, 10, -3 }, { -4095, 10, -3 }, { -4095, 10, -3 }, { -1095, 10, -3 }, { -4095, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { -2595, 10, -3 }, { -2595, 10, -3 }, { -2095, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 2405, 10, -3 }, { 3405, 10, -3 }, { 3905, 10, -3 }, { 4905, 10, -3 }, { 5405, 10, -3 }, { -4405, 10, -3 }, { -4215, 10, -3 }, { -4215, 10, -3 }, { -1975, 10, -3 }, { -1975, 10, -3 }, { -19873, 10, -4 }, { -26776, 10, -4 }, { -5124, 10, -4 }, { -12027, 10, -4 }, { -11776, 10, -4 }, { -4873, 10, -4 }, { 9876, 10, -4 }, { 2973, 10, -4 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { -5405, 10, -3 }, { -3785, 10, -3 }, { -3785, 10, -3 }, { 18224, 10, -4 }, { 25127, 10, -4 }, { 39876, 10, -4 }, { 32973, 10, -4 }, { 33224, 10, -4 }, { 40127, 10, -4 }, { -785, 10, -3 }, { 54876, 10, -4 }, { 47973, 10, -4 }, { 48681, 10, -4 }, { 5715, 10, -3 }, { 59419, 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 { 275, 10, 0 } }, { 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 11 }, { 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 '00000371F0783800000000000000000000000000000000000000240000 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,3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)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,3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-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,3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-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,3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)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,3R,4S,5S,6R)-2-decoxy-6-methylol-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/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13 (18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "JDRSMPFHFNXQRB-IBEHDNSVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 24, 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 { 320219889, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H32O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32042168, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCOC1C(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 "CCCCCCCCCCO[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 { 320219889, 10, -6 } } }, count { heavy-atom 22, 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 } }