PC-Compound ::= { id { id cid 444899 }, 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 }, element { 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 18, 18, 18, 18, 19, 20, 20, 21 }, aid2 { 22, 54, 22, 4, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 11, 31, 32, 33, 34, 10, 13, 35, 36, 14, 37, 38, 12, 39, 16, 40, 41, 22, 42, 43, 17, 44, 17, 20, 45, 46, 19, 48, 47, 19, 21, 49, 50, 51, 21, 52, 53 }, order { single, single, double, 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, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 5, lbottom 31, right 11, rtop 12, rbottom 39, parity same, type planar }, planar { left 14, ltop 10, lbottom 44, right 17, rtop 15, rbottom 47, parity same, type planar }, planar { left 16, ltop 12, lbottom 48, right 19, rtop 18, rbottom 51, parity same, type planar }, planar { left 20, ltop 15, lbottom 52, right 21, rtop 18, rbottom 53, 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 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 23291, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 85991, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 85991, 10, -4 }, { 31951, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 45981, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 } }, y { { 325, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 6, 10, -2 }, { 37869, 10, -4 }, { 356, 10, -2 }, { 27131, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -156, 10, -2 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { 6, 10, -2 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -156, 10, -2 }, { -306, 10, -2 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -387, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 }, { 387, 10, -2 } } } } } }, 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 { 362, 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 080801000008000012000100004000048000080003880000000000000000000000000000000000 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 "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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 "(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-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 "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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 "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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 "(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-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/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 -18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6- ,10-9-,13-12-,16-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YZXBAPSDXZZRGB-DOFZRALJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 63, 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 { 30424023, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H32O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 30446688, 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=CCC=CCCCC(=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\CCCC(=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 { 30424023, 10, -5 } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }