PC-Compound ::= { id { id cid 5280915 }, 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 }, element { o, o, 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, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 40, 10, 46, 16, 52, 21, 57, 21, 7, 8, 26, 27, 9, 28, 29, 10, 30, 11, 31, 32, 12, 33, 13, 34, 35, 18, 36, 37, 38, 39, 15, 16, 41, 42, 17, 43, 44, 19, 45, 21, 47, 48, 20, 49, 22, 50, 23, 51, 24, 53, 25, 54, 25, 55, 56 }, order { 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, double, 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, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 14, bottom 19, below 45, parity clockwise, type tetrahedral }, planar { left 12, ltop 10, lbottom 36, right 18, rtop 49, rbottom 20, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 50, right 22, rtop 53, rbottom 24, parity opposite, type planar }, planar { left 20, ltop 18, lbottom 51, right 23, rtop 54, rbottom 25, parity opposite, type planar }, planar { left 24, ltop 22, lbottom 55, right 25, rtop 23, 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 }, conformers { { x { { 63301, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 158564, 10, -4 }, { 141244, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 149904, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 68671, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 66592, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 80622, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57932, 10, -4 }, { 147349, 10, -4 }, { 143364, 10, -4 }, { 135138, 10, -4 }, { 139123, 10, -4 }, { 132583, 10, -4 }, { 66592, 10, -4 }, { 15601, 10, -3 }, { 152024, 10, -4 }, { 89282, 10, -4 }, { 137953, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 118554, 10, -4 }, { 106603, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 158564, 10, -4 } }, y { { 3905, 10, -3 }, { 1405, 10, -3 }, { -595, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 2405, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 2405, 10, -3 }, { -595, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { 2905, 10, -3 }, { -3095, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { 193, 10, -2 }, { 193, 10, -2 }, { 338, 10, -2 }, { 338, 10, -2 }, { 3215, 10, -3 }, { 193, 10, -2 }, { 193, 10, -2 }, { 2095, 10, -3 }, { 338, 10, -2 }, { 338, 10, -2 }, { 3525, 10, -3 }, { 29419, 10, -4 }, { 2095, 10, -3 }, { 18681, 10, -4 }, { 4215, 10, -3 }, { -7027, 10, -4 }, { -124, 10, -4 }, { -14873, 10, -4 }, { -21776, 10, -4 }, { -715, 10, -3 }, { 1095, 10, -3 }, { -22027, 10, -4 }, { -15124, 10, -4 }, { 1785, 10, -3 }, { 1215, 10, -3 }, { 3525, 10, -3 }, { -1215, 10, -3 }, { 1095, 10, -3 }, { 1785, 10, -3 }, { 2715, 10, -3 }, { 3525, 10, -3 }, { -4215, 10, -3 } }, style { annotation { wedge-down, wedge-up, wedge-down }, aid1 { 8, 10, 16 }, aid2 { 1, 2, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 451, 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 5 }, { 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 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 '00000371F0783800000000000000000000000000000000000000000000 000000000000000000001A00000800000814A08002020800000200880020D20800000000200000 08080100000809141200010000500004C00009900388ECA4400000000000000000000000000000 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,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12 -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,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-6,8,10,1 2-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,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12 -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,10E,12E,14R,15S)-5,14,15-tris(oxidanyl)icosa-6,8,1 0,12-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,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-6,8,10,1 2-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/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12 -17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3, (H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "UXVRTOKOJOMENI-WLPVFMORSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 31, 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 { 352224974, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H32O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35246508, 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(C(C=CC=CC=CC=CC(CCCC(=O)O)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@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@H](CCCC(=O)O)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 { 98, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 352224974, 10, -6 } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }