PC-Compound ::= { id { id cid 5280733 }, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 22, 23 }, aid2 { 10, 48, 17, 55, 17, 5, 8, 24, 25, 9, 26, 27, 7, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 17, 37, 38, 15, 39, 40, 41, 42, 18, 43, 16, 44, 19, 45, 46, 21, 47, 22, 49, 22, 23, 50, 51, 23, 52, 53, 54 }, order { single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 14, below 36, parity clockwise, type tetrahedral }, planar { left 12, ltop 8, lbottom 39, right 15, rtop 16, rbottom 44, parity same, type planar }, planar { left 14, ltop 10, lbottom 43, right 18, rtop 47, rbottom 21, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 49, right 22, rtop 20, rbottom 53, parity same, type planar }, planar { left 21, ltop 18, lbottom 52, right 23, rtop 20, rbottom 54, 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 }, conformers { { x { { 68671, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 63301, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 4269, 10, -3 }, { 62471, 10, -4 }, { 68671, 10, -4 }, { 74871, 10, -4 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 5135, 10, -3 }, { 7404, 10, -3 }, { 2, 10, 0 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 117341, 10, -4 } }, y { { 194, 10, -2 }, { 344, 10, -2 }, { 194, 10, -2 }, { -156, 10, -2 }, { -256, 10, -2 }, { 344, 10, -2 }, { 294, 10, -2 }, { -106, 10, -2 }, { -306, 10, -2 }, { 294, 10, -2 }, { 344, 10, -2 }, { -156, 10, -2 }, { -406, 10, -2 }, { 344, 10, -2 }, { -106, 10, -2 }, { -6, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { 44, 10, -2 }, { 194, 10, -2 }, { 344, 10, -2 }, { 144, 10, -2 }, { 294, 10, -2 }, { -16677, 10, -4 }, { -9774, 10, -4 }, { -24523, 10, -4 }, { -31426, 10, -4 }, { 3915, 10, -3 }, { 3915, 10, -3 }, { 24651, 10, -4 }, { 24651, 10, -4 }, { -5851, 10, -4 }, { -5851, 10, -4 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { 263, 10, -2 }, { 3915, 10, -3 }, { 3915, 10, -3 }, { -218, 10, -2 }, { -406, 10, -2 }, { -468, 10, -2 }, { -406, 10, -2 }, { 406, 10, -2 }, { -137, 10, -2 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { 232, 10, -2 }, { 163, 10, -2 }, { 13, 10, -2 }, { 13574, 10, -4 }, { 20477, 10, -4 }, { 406, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 313, 10, -2 } }, style { annotation { wedge-down }, aid1 { 10 }, aid2 { 1 } } } } } }, 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 { 392, 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 3 }, { 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 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 000000000000000000001A00000800000814A08002020800000200880020D20800000000200000 080801000008081412000100005000048000089003886C04400000000000000000000000000000 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 "(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic 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 "(5S,6E,8Z,11Z,14Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(5S,6E,8Z,11Z,14Z)-5-oxidanylicosa-6,8,11,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(5S,6E,8Z,11Z,14Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic 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/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21 )17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23) /b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KGIJOOYOSFUGPC-JGKLHWIESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 52, 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 { 320235145, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H32O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32046628, 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=CCC=CC=CC(CCCC(=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 "CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=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 { 575, 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 { 320235145, 10, -6 } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }