PC-Compounds ::= { { id { id cid 9797159 }, 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, 55 }, element { o, o, o, c, c, c, c, 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, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 6, 42, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 9, 29, 30, 10, 31, 32, 33, 34, 12, 35, 13, 14, 36, 37, 16, 38, 39, 15, 40, 41, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 8, below 28, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 31, right 10, rtop 35, rbottom 12, parity opposite, type planar }, planar { left 15, ltop 13, lbottom 45, right 18, rtop 49, rbottom 17, parity opposite, type planar }, planar { left 16, ltop 12, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 54, rbottom 19, parity opposite, type planar } }, 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, 55 }, conformers { { x { { 54641, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 141244, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 6001, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 63301, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 71962, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 49272, 10, -4 }, { 130463, 10, -4 }, { 126477, 10, -4 }, { 129292, 10, -4 }, { 89282, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 109893, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 103312, 10, -4 }, { 101233, 10, -4 }, { 111972, 10, -4 }, { 146613, 10, -4 } }, y { { -5, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { -35, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 1, 10, 0 }, { -4, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { -3025, 10, -3 }, { -3025, 10, -3 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -431, 10, -2 }, { -3025, 10, -3 }, { -3025, 10, -3 }, { -288, 10, -2 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 }, { -462, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { -3025, 10, -3 }, { -3025, 10, -3 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -531, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 69, 10, -2 }, { -462, 10, -2 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 81, 10, -2 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -381, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { 531, 10, -2 } }, style { annotation { wavy }, aid1 { 6 }, aid2 { 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 392, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07830000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000200880020D208000000002000 000808010000080014120001000050000480000810038800000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E,8E,11Z,14E)-16-hydroxyicosa-5,8,11,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E,8E,11Z,14E)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E,8E,11Z,14E)-16-hydroxyicos a-5,8,11,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E,8E,11Z,14E)-16-hydroxyicosa-5,8,11,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E,8E,11Z,14E)-16-oxidanylicosa-5,8,11,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E,8E,11Z,14E)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9- 11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22 ,23)/b5-4+,10-8-,11-9+,17-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JEKNPVYFNMZRJG-CUKHOSMWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.23514488" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(C=CCC=CCC=CCC=CCCCC(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(/C=C/C/C=C\C/C=C/C/C=C/CCCC(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 575, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.23514488" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }