PC-Compound ::= { id { id cid 5367328 }, 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, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 15, 13, 16, 51, 18, 54, 6, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 17, 41, 16, 42, 43, 18, 44, 19, 45, 46, 47, 48, 20, 49, 21, 50, 22, 52, 53, 23, 55, 24, 56, 25, 57, 58, 59, 60, 61 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 3, top 15, bottom 18, below 44, parity any, type tetrahedral }, planar { left 12, ltop 10, lbottom 40, right 14, rtop 17, rbottom 41, parity same, type planar }, planar { left 19, ltop 17, lbottom 49, right 20, rtop 21, rbottom 50, parity same, type planar }, planar { left 22, ltop 21, lbottom 55, right 23, rtop 24, rbottom 56, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 62565, 10, -4 }, { 6655, 10, -3 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 41391, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 103312, 10, -4 }, { 117341, 10, -4 }, { 4269, 10, -3 }, { 109851, 10, -4 }, { 105866, 10, -4 }, { 2, 10, 0 }, { 126002, 10, -4 }, { 126002, 10, -4 }, { 105866, 10, -4 }, { 109851, 10, -4 }, { 118172, 10, -4 }, { 111972, 10, -4 }, { 105772, 10, -4 } }, y { { 2405, 10, -3 }, { 905, 10, -3 }, { 4405, 10, -3 }, { 5405, 10, -3 }, { -1595, 10, -3 }, { -2095, 10, -3 }, { -595, 10, -3 }, { -3095, 10, -3 }, { -95, 10, -3 }, { -3595, 10, -3 }, { 905, 10, -3 }, { -4595, 10, -3 }, { 1405, 10, -3 }, { -5095, 10, -3 }, { 2905, 10, -3 }, { 3905, 10, -3 }, { -4595, 10, -3 }, { 4405, 10, -3 }, { -5095, 10, -3 }, { -4595, 10, -3 }, { -3595, 10, -3 }, { -3095, 10, -3 }, { -2095, 10, -3 }, { -1595, 10, -3 }, { -595, 10, -3 }, { -14873, 10, -4 }, { -21776, 10, -4 }, { -22027, 10, -4 }, { -15124, 10, -4 }, { -7027, 10, -4 }, { -124, 10, -4 }, { -29873, 10, -4 }, { -36776, 10, -4 }, { 127, 10, -4 }, { -6776, 10, -4 }, { -37027, 10, -4 }, { -30124, 10, -4 }, { 7973, 10, -4 }, { 14876, 10, -4 }, { -4905, 10, -3 }, { -5715, 10, -3 }, { 30127, 10, -4 }, { 23224, 10, -4 }, { 348, 10, -2 }, { -412, 10, -2 }, { -412, 10, -2 }, { 45127, 10, -4 }, { 38224, 10, -4 }, { -5715, 10, -3 }, { -4905, 10, -3 }, { 5025, 10, -3 }, { -30124, 10, -4 }, { -37027, 10, -4 }, { 5715, 10, -3 }, { -3405, 10, -3 }, { -1785, 10, -3 }, { -14873, 10, -4 }, { -21776, 10, -4 }, { -595, 10, -3 }, { 25, 10, -3 }, { -595, 10, -3 } }, style { annotation { wavy }, aid1 { 16 }, aid2 { 44 } } } } } }, 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 { 385, 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 4 }, { 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 2 }, { 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 17 }, { 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 '00000371F0783800000000000000000000000000000000000000000000 000000000000000000001A00000800000814A08002020800000600880020D20800000000200000 0808010000080110120001000240000580000B000388C8A0800000000000000000000000000000 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 "2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate" }, { 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,15Z)-octadeca-9,12,15-trienoic acid 2,3-dihydroxypropyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,3-bis(oxidanyl)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate" }, { 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,15Z)-octadeca-9,12,15-trienoic acid glyceryl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 -21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-, 10-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "GGJRAQULURVTAJ-PDBXOOCHSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 51, 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 { 35226136, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H36O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35250814, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)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 { 668, 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 { 35226136, 10, -5 } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }