PC-Compound ::= { id { id cid 9548878 }, 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 }, 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, 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, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 12, 55, 24, 56, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 13, 33, 34, 35, 36, 12, 17, 37, 38, 20, 39, 14, 40, 18, 41, 42, 16, 19, 43, 44, 21, 45, 46, 18, 47, 48, 24, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 11, bottom 20, below 39, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 13, rtop 14, rbottom 40, parity same, type planar }, planar { left 17, ltop 11, lbottom 47, right 18, rtop 14, rbottom 48, parity same, type planar }, planar { left 20, ltop 12, lbottom 51, right 22, rtop 53, rbottom 23, parity opposite, type planar }, planar { left 21, ltop 16, lbottom 52, right 23, rtop 22, 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, 56 }, conformers { { x { { 80622, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 120632, 10, -4 }, { 86182, 10, -4 }, { 83913, 10, -4 }, { 92382, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 75252, 10, -4 }, { 120632, 10, -4 }, { 100497, 10, -4 }, { 104482, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 71962, 10, -4 }, { 40611, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 23291, 10, -4 } }, y { { 2095, 10, -3 }, { 2595, 10, -3 }, { 5095, 10, -3 }, { 3595, 10, -3 }, { -3405, 10, -3 }, { -3905, 10, -3 }, { -2405, 10, -3 }, { -4905, 10, -3 }, { -1905, 10, -3 }, { -5405, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -905, 10, -3 }, { -405, 10, -3 }, { 2595, 10, -3 }, { 2095, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 3595, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 4095, 10, -3 }, { -39876, 10, -4 }, { -32973, 10, -4 }, { -33224, 10, -4 }, { -40127, 10, -4 }, { -18224, 10, -4 }, { -25127, 10, -4 }, { -54876, 10, -4 }, { -47973, 10, -4 }, { -2215, 10, -3 }, { -48681, 10, -4 }, { -5715, 10, -3 }, { -59419, 10, -4 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 1405, 10, -3 }, { -595, 10, -3 }, { -2973, 10, -4 }, { -9876, 10, -4 }, { 27027, 10, -4 }, { 20124, 10, -4 }, { 19873, 10, -4 }, { 26776, 10, -4 }, { 1715, 10, -3 }, { 905, 10, -3 }, { 34873, 10, -4 }, { 41776, 10, -4 }, { -25, 10, -3 }, { 785, 10, -3 }, { 1715, 10, -3 }, { -25, 10, -3 }, { 3215, 10, -3 }, { 5405, 10, -3 } }, style { annotation { wedge-up }, aid1 { 12 }, aid2 { 1 } } } } } }, 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 { 408, 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 15 }, { 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 000000000000000000001A00000C00000814A08002020800000200880020D20800000000200000 08080100000808041200010000500004C000088003880000000000000000000000000000000000 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,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-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,7E,9S,11Z,14Z)-9-hydroperoxyeicosa-5,7,11,14-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,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-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,7E,9S,11Z,14Z)-9-(dioxidanyl)icosa-5,7,11,14-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,7E,9S,11Z,14Z)-9-hydroperoxyeicosa-5,7,11,14-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/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-1 1-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21, 22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LIYCOTUUWOESJK-VBLHFSPLSA-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 { 33623006, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H32O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 33646568, 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(C=CC=CCCCC(=O)O)OO" }, { 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@@H](/C=C/C=C\CCCC(=O)O)OO" }, { 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 { 33623006, 10, -5 } } }, count { heavy-atom 24, 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 } }