PC-Compound ::= { id { id cid 2733525 }, 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 }, element { o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 38, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 22, 30, 14, 67, 29, 76, 29, 37, 78, 36, 77, 37, 36, 31, 40, 41, 11, 13, 15, 12, 16, 21, 42, 43, 19, 20, 17, 18, 29, 23, 24, 25, 26, 36, 45, 46, 37, 44, 47, 27, 48, 28, 49, 50, 51, 52, 27, 28, 32, 53, 33, 54, 34, 55, 35, 56, 57, 58, 31, 59, 60, 61, 62, 38, 63, 38, 64, 39, 65, 39, 66, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 13, lbottom 15, right 11, rtop 16, rbottom 12, parity opposite, 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 }, conformers { { x { { 10539, 10, -3 }, { 2769, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 269, 10, -3 }, { 5369, 10, -4 }, { 269, 10, -3 }, { 2269, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 2269, 10, -3 }, { 11405, 10, -3 }, { 8807, 10, -3 }, { 1403, 10, -3 }, { 1769, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 122711, 10, -4 }, { 11405, 10, -3 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 3135, 10, -3 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 131371, 10, -4 }, { 122711, 10, -4 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 1403, 10, -3 }, { 769, 10, -3 }, { 131371, 10, -4 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 102836, 10, -4 }, { 9885, 10, -3 }, { 23516, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 16613, 10, -4 }, { 9136, 10, -3 }, { 11942, 10, -3 }, { 9117, 10, -3 }, { 827, 10, -2 }, { 8497, 10, -3 }, { 122711, 10, -4 }, { 108681, 10, -4 }, { 79409, 10, -4 }, { 93439, 10, -4 }, { 9136, 10, -3 }, { 11942, 10, -3 }, { 94609, 10, -4 }, { 90624, 10, -4 }, { 9885, 10, -3 }, { 102836, 10, -4 }, { 13674, 10, -3 }, { 122711, 10, -4 }, { 6538, 10, -3 }, { 79409, 10, -4 }, { 2459, 10, -3 }, { 13674, 10, -3 }, { 6538, 10, -3 }, { 8187, 10, -3 }, { 8807, 10, -3 }, { 9427, 10, -3 }, { 82509, 10, -4 }, { 7404, 10, -3 }, { 76309, 10, -4 }, { 4538, 10, -3 }, { 0, 10, 0 }, { 579, 10, -3 } }, y { { 362, 10, -2 }, { 41195, 10, -4 }, { 49855, 10, -4 }, { 64855, 10, -4 }, { 67176, 10, -4 }, { 29855, 10, -4 }, { 49855, 10, -4 }, { 29855, 10, -4 }, { 162, 10, -2 }, { 762, 10, -2 }, { 812, 10, -2 }, { 912, 10, -2 }, { 662, 10, -2 }, { 49855, 10, -4 }, { 812, 10, -2 }, { 762, 10, -2 }, { 44855, 10, -4 }, { 58515, 10, -4 }, { 612, 10, -2 }, { 612, 10, -2 }, { 962, 10, -2 }, { 462, 10, -2 }, { 762, 10, -2 }, { 912, 10, -2 }, { 812, 10, -2 }, { 662, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 54855, 10, -4 }, { 312, 10, -2 }, { 212, 10, -2 }, { 812, 10, -2 }, { 962, 10, -2 }, { 762, 10, -2 }, { 612, 10, -2 }, { 34855, 10, -4 }, { 58515, 10, -4 }, { 912, 10, -2 }, { 662, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 90123, 10, -4 }, { 97026, 10, -4 }, { 60636, 10, -4 }, { 50681, 10, -4 }, { 43778, 10, -4 }, { 64621, 10, -4 }, { 643, 10, -2 }, { 643, 10, -2 }, { 101569, 10, -4 }, { 993, 10, -2 }, { 90831, 10, -4 }, { 7, 10, 0 }, { 943, 10, -2 }, { 874, 10, -2 }, { 631, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 781, 10, -2 }, { 1024, 10, -2 }, { 793, 10, -2 }, { 55, 10, -1 }, { 35826, 10, -4 }, { 943, 10, -2 }, { 631, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 52955, 10, -4 }, { 32955, 10, -4 }, { 72545, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 15, 15, 16, 16, 19, 20, 22, 22, 23, 24, 25, 26, 32, 33, 34, 35 }, aid2 { 19, 20, 23, 24, 25, 26, 27, 28, 27, 28, 32, 33, 34, 35, 38, 38, 39, 39 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 69, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07E3C000000000000000000000000000000000000003060C0 000000000000015000001E00000800000C44E19806320E83000600880220D20802020800202000 0888014E08880F263684311A837820A5E01119A807CBE6E00E2000000000000000400000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "citric acid;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethana mine;2-hydroxypropane-1,2,3-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethana mine;2-hydroxypropane-1,2,3-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethan amine;2-oxidanylpropane-1,2,3-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "citric acid;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13- 9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)1 0/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "FQZYTYWMLGAPFJ-OQKDUQJOSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 563251917, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C32H37NO8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56363808, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O) O)C(CC(=O)O)(C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.C(C (=O)O)C(CC(=O)O)(C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 145, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 563251917, 10, -6 } } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }