PC-Compound ::= { id { id cid 9548885 }, 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, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 2, 12, 55, 24, 56, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 13, 31, 32, 11, 33, 11, 12, 34, 35, 36, 16, 37, 38, 39, 40, 15, 17, 41, 42, 18, 43, 44, 20, 45, 24, 46, 47, 21, 48, 21, 22, 49, 50, 23, 51, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 1, top 16, bottom 10, below 37, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 11, rtop 10, rbottom 36, parity same, type planar }, planar { left 16, ltop 12, lbottom 45, right 20, rtop 51, rbottom 23, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 48, right 21, rtop 19, rbottom 52, parity same, type planar }, planar { left 22, ltop 19, lbottom 53, 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, 56 }, conformers { { x { { 68671, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 109417, 10, -4 }, { 105432, 10, -4 }, { 97206, 10, -4 }, { 101191, 10, -4 }, { 88546, 10, -4 }, { 92531, 10, -4 }, { 118078, 10, -4 }, { 114092, 10, -4 }, { 100021, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 85991, 10, -4 }, { 63301, 10, -4 }, { 105772, 10, -4 }, { 111972, 10, -4 }, { 118172, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 6001, 10, -3 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 2, 10, 0 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 } }, y { { -6, 10, -2 }, { 44, 10, -2 }, { 494, 10, -2 }, { 494, 10, -2 }, { -306, 10, -2 }, { -406, 10, -2 }, { -256, 10, -2 }, { -456, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { -556, 10, -2 }, { 294, 10, -2 }, { 194, 10, -2 }, { -156, 10, -2 }, { 344, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { -156, 10, -2 }, { 444, 10, -2 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { -39523, 10, -4 }, { -46426, 10, -4 }, { -24523, 10, -4 }, { -31426, 10, -4 }, { -46677, 10, -4 }, { -39774, 10, -4 }, { -125, 10, -2 }, { -20349, 10, -4 }, { -20349, 10, -4 }, { -44, 10, -2 }, { -75, 10, -2 }, { -556, 10, -2 }, { -618, 10, -2 }, { -556, 10, -2 }, { 35226, 10, -4 }, { 28323, 10, -4 }, { 13574, 10, -4 }, { 20477, 10, -4 }, { -218, 10, -2 }, { 28574, 10, -4 }, { 35477, 10, -4 }, { 175, 10, -2 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { -44, 10, -2 }, { 13, 10, -2 }, { -137, 10, -2 }, { -218, 10, -2 }, { 106, 10, -2 }, { 556, 10, -2 } }, style { annotation { wedge-down }, 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,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-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,10E,12R,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoi c 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,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-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,10E,12R,14Z)-12-(dioxidanyl)icosa-5,8,10,14-tetraenoi c 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,10E,12R,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoi c 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/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6- 7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9 -7-,11-8-,13-10-,17-14+/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 "ZIOZYRSDNLNNNJ-ZYBDYUKJSA-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(C=CC=CCC=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@H](/C=C/C=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 } }