PC-Compound ::= { id { id cid 5280450 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 20 }, aid2 { 18, 52, 18, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 12, 31, 32, 18, 33, 34, 11, 13, 35, 36, 14, 37, 38, 15, 39, 17, 40, 41, 20, 42, 43, 16, 44, 19, 45, 46, 19, 47, 48, 49, 50, 51 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 39, right 15, rtop 16, rbottom 44, parity same, type planar }, planar { left 17, ltop 13, lbottom 47, right 19, rtop 16, rbottom 48, parity same, 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 }, conformers { { x { { 106603, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 77331, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 63301, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 111972, 10, -4 } }, y { { 3905, 10, -3 }, { 2405, 10, -3 }, { -95, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { -1595, 10, -3 }, { 1405, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { -1595, 10, -3 }, { -595, 10, -3 }, { -3095, 10, -3 }, { -2095, 10, -3 }, { -95, 10, -3 }, { -3595, 10, -3 }, { -3095, 10, -3 }, { -3095, 10, -3 }, { 2905, 10, -3 }, { -3595, 10, -3 }, { 905, 10, -3 }, { -6776, 10, -4 }, { 127, 10, -4 }, { -124, 10, -4 }, { -7027, 10, -4 }, { 14876, 10, -4 }, { 7973, 10, -4 }, { -21776, 10, -4 }, { -14873, 10, -4 }, { 8224, 10, -4 }, { 15127, 10, -4 }, { -15124, 10, -4 }, { -22027, 10, -4 }, { 29876, 10, -4 }, { 22973, 10, -4 }, { -14873, 10, -4 }, { -21776, 10, -4 }, { -7027, 10, -4 }, { -124, 10, -4 }, { -3405, 10, -3 }, { -22027, 10, -4 }, { -15124, 10, -4 }, { 127, 10, -4 }, { -6776, 10, -4 }, { -4215, 10, -3 }, { -262, 10, -2 }, { -262, 10, -2 }, { -3405, 10, -3 }, { -4215, 10, -3 }, { 905, 10, -3 }, { 1525, 10, -3 }, { 905, 10, -3 }, { 4215, 10, -3 } } } } } }, 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 { 267, 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 2 }, { 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 1 }, { 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 14 }, { 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 '00000371F0783000000000000000000000000000000000000000000000 000000000000000000001A00000800000800808000020800000200880020D20800000000200000 08080100000800001200010000400004800008000388C8A0800000000000000000000000000000 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 "(9Z,12Z)-octadeca-9,12-dienoic acid" }, { 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 "(9Z,12Z)-octadeca-9,12-dienoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(9Z,12Z)-octadeca-9,12-dienoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(9Z,12Z)-octadeca-9,12-dienoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(9Z,12Z)-octadeca-9,12-dienoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 -18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "OYHQOLUKZRVURQ-HZJYTTRNSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 68, 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 { 28024023, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H32O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 28044548, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCC=CCC=CCCCCCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC/C=C\C/C=C\CCCCCCCC(=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 { 373, 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 { 28024023, 10, -5 } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }