PC-Compound ::= { id { id cid 6437731 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 35, 37, 37, 37 }, aid2 { 25, 36, 19, 100, 36, 5, 6, 38, 39, 7, 40, 41, 8, 42, 43, 9, 44, 45, 10, 46, 47, 11, 48, 49, 12, 50, 51, 13, 52, 53, 14, 54, 55, 15, 56, 57, 16, 58, 59, 23, 60, 61, 25, 62, 63, 18, 19, 64, 65, 22, 66, 67, 28, 68, 21, 24, 69, 70, 26, 71, 72, 29, 73, 74, 35, 75, 76, 27, 77, 78, 79, 80, 30, 81, 82, 31, 83, 84, 33, 85, 86, 32, 87, 88, 34, 89, 90, 36, 91, 92, 37, 93, 94, 34, 95, 96, 97, 98, 99, 101, 102, 103 }, 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, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 2, top 28, bottom 17, below 68, parity counterclockwise, type tetrahedral }, planar { left 33, ltop 28, lbottom 95, right 34, rtop 30, rbottom 96, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103 }, conformers { { x { { 132583, 10, -4 }, { 71962, 10, -4 }, { 141244, 10, -4 }, { 167224, 10, -4 }, { 175885, 10, -4 }, { 167224, 10, -4 }, { 175885, 10, -4 }, { 158564, 10, -4 }, { 184545, 10, -4 }, { 158564, 10, -4 }, { 184545, 10, -4 }, { 149904, 10, -4 }, { 193205, 10, -4 }, { 149904, 10, -4 }, { 193205, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 201865, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 201865, 10, -4 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 165104, 10, -4 }, { 161119, 10, -4 }, { 178005, 10, -4 }, { 18199, 10, -3 }, { 169345, 10, -4 }, { 17333, 10, -3 }, { 173764, 10, -4 }, { 169779, 10, -4 }, { 156444, 10, -4 }, { 152458, 10, -4 }, { 186665, 10, -4 }, { 190651, 10, -4 }, { 160685, 10, -4 }, { 16467, 10, -3 }, { 182424, 10, -4 }, { 178439, 10, -4 }, { 147783, 10, -4 }, { 143798, 10, -4 }, { 195326, 10, -4 }, { 199311, 10, -4 }, { 152024, 10, -4 }, { 15601, 10, -3 }, { 191085, 10, -4 }, { 187099, 10, -4 }, { 139123, 10, -4 }, { 135138, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 66592, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 203986, 10, -4 }, { 207971, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 208065, 10, -4 }, { 201865, 10, -4 }, { 195665, 10, -4 }, { 66592, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -1595, 10, -3 }, { -10095, 10, -3 }, { -3095, 10, -3 }, { 4405, 10, -3 }, { 4905, 10, -3 }, { 3405, 10, -3 }, { 5905, 10, -3 }, { 2905, 10, -3 }, { 6405, 10, -3 }, { 1905, 10, -3 }, { 7405, 10, -3 }, { 1405, 10, -3 }, { 7905, 10, -3 }, { 405, 10, -3 }, { 8905, 10, -3 }, { -95, 10, -3 }, { -8595, 10, -3 }, { -9095, 10, -3 }, { -9095, 10, -3 }, { -5595, 10, -3 }, { -6095, 10, -3 }, { -8595, 10, -3 }, { 9405, 10, -3 }, { -4595, 10, -3 }, { -1095, 10, -3 }, { -7095, 10, -3 }, { -4095, 10, -3 }, { -8595, 10, -3 }, { -9095, 10, -3 }, { -7595, 10, -3 }, { -3095, 10, -3 }, { -8595, 10, -3 }, { -9095, 10, -3 }, { -8595, 10, -3 }, { 10405, 10, -3 }, { -2595, 10, -3 }, { -9095, 10, -3 }, { 49876, 10, -4 }, { 42973, 10, -4 }, { 43224, 10, -4 }, { 50127, 10, -4 }, { 28224, 10, -4 }, { 35127, 10, -4 }, { 64876, 10, -4 }, { 57973, 10, -4 }, { 34876, 10, -4 }, { 27973, 10, -4 }, { 58224, 10, -4 }, { 65127, 10, -4 }, { 13224, 10, -4 }, { 20127, 10, -4 }, { 79876, 10, -4 }, { 72973, 10, -4 }, { 19876, 10, -4 }, { 12973, 10, -4 }, { 73224, 10, -4 }, { 80127, 10, -4 }, { -1776, 10, -4 }, { 5127, 10, -4 }, { 94876, 10, -4 }, { 87973, 10, -4 }, { 4876, 10, -4 }, { -2027, 10, -4 }, { -81201, 10, -4 }, { -81201, 10, -4 }, { -957, 10, -2 }, { -957, 10, -2 }, { -9405, 10, -3 }, { -61776, 10, -4 }, { -54873, 10, -4 }, { -55124, 10, -4 }, { -62027, 10, -4 }, { -81201, 10, -4 }, { -81201, 10, -4 }, { 88224, 10, -4 }, { 95127, 10, -4 }, { -40124, 10, -4 }, { -47027, 10, -4 }, { -16776, 10, -4 }, { -9873, 10, -4 }, { -76776, 10, -4 }, { -69873, 10, -4 }, { -46776, 10, -4 }, { -39873, 10, -4 }, { -81201, 10, -4 }, { -81201, 10, -4 }, { -957, 10, -2 }, { -957, 10, -2 }, { -70124, 10, -4 }, { -77027, 10, -4 }, { -25124, 10, -4 }, { -32027, 10, -4 }, { -81201, 10, -4 }, { -81201, 10, -4 }, { -9715, 10, -3 }, { -8905, 10, -3 }, { 10405, 10, -3 }, { 11025, 10, -3 }, { 10405, 10, -3 }, { -10405, 10, -3 }, { -85581, 10, -4 }, { -9405, 10, -3 }, { -96319, 10, -4 } }, style { annotation { wedge-down }, aid1 { 19 }, aid2 { 2 } } } } } }, 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 { 474, 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 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 31 }, { 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 '00000371F07C3000000000000000000000000000000000000000000000 000000000000000000001A00000800000814A08002020800000600880020D20800000000200000 08080100000800101200010002400004C00008000388C8A0800000000000000000000000000000 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 "hexadecyl (Z,12R)-12-hydroxyoctadec-9-enoate" }, { 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 "(Z,12R)-12-hydroxy-9-octadecenoic acid hexadecyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "hexadecyl (Z,12R)-12-hydroxyoctadec-9-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "hexadecyl (Z,12R)-12-oxidanyloctadec-9-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(Z,12R)-12-hydroxyoctadec-9-enoic acid cetyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-3 2-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-2 1,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "XAMHKORMKJIEFW-AYTKPMRMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 138, 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 { 522501196, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C34H66O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 52288604, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)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 { 465, 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 { 522501196, 10, -6 } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }