PC-Compound ::= { id { id cid 70636890 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 12, 13, 10, 37, 10, 11, 42, 20, 7, 8, 9, 10, 22, 23, 24, 25, 26, 27, 28, 29, 30, 12, 14, 31, 32, 33, 16, 17, 34, 35, 36, 18, 19, 20, 18, 38, 19, 39, 40, 41, 21, 43, 44, 45 }, order { single, single, single, single, double, 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, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 12, bottom 14, below 31, parity any, type tetrahedral } }, 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 }, conformers { { x { { 7404, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 5672, 10, -3 }, { 6538, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 2269, 10, -3 }, { 6538, 10, -3 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 14399, 10, -4 }, { 593, 10, -3 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 2213, 10, -3 }, { 24399, 10, -4 }, { 6538, 10, -3 }, { 63259, 10, -4 }, { 59274, 10, -4 }, { 7094, 10, -3 }, { 79409, 10, -4 }, { 7714, 10, -3 }, { 3672, 10, -3 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 5672, 10, -3 }, { 858, 10, -2 }, { 8807, 10, -3 }, { 796, 10, -2 } }, y { { 262, 10, -2 }, { 378, 10, -2 }, { 528, 10, -2 }, { 62, 10, -2 }, { 712, 10, -2 }, { 378, 10, -2 }, { 328, 10, -2 }, { 4646, 10, -3 }, { 29139, 10, -4 }, { 428, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 62, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 38169, 10, -4 }, { 297, 10, -2 }, { 2743, 10, -3 }, { 4956, 10, -3 }, { 51829, 10, -4 }, { 4336, 10, -3 }, { 26039, 10, -4 }, { 2377, 10, -3 }, { 32239, 10, -4 }, { 5, 10, -1 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 831, 10, -4 }, { 31, 10, -2 }, { 11569, 10, -4 }, { 409, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 543, 10, -2 }, { 543, 10, -2 }, { 0, 10, 0 }, { 65831, 10, -4 }, { 743, 10, -2 }, { 76569, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 13, 13, 15, 15, 16, 17 }, aid2 { 4, 16, 17, 18, 19, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 262, 10, 0 } }, { 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 5 }, { 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 2 }, { 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 5 }, { 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 '00000371E0783800000000000000000000000000000000000000300000 000000000000010000001A00000800000E14A09802320E800006008802A0D20800020800242000 0888010608C80D363284351A827920A4C0110BA98788CC80CE2000000000000000400000000000 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 "2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone" }, { 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 "2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,2-dimethylpropanoic acid;1-[4-(2-oxidanylpropoxy)phenyl]ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,2-dimethylpropionic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C11H14O3.C5H10O2/c1-8(12)7-14-11-5-3-10(4-6-11)9(2) 13;1-5(2,3)4(6)7/h3-6,8,12H,7H2,1-2H3;1-3H3,(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "GRMOMBWKIFRMFF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 296162374, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C16H24O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 29635876, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(COC1=CC=C(C=C1)C(=O)C)O.CC(C)(C)C(=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(COC1=CC=C(C=C1)C(=O)C)O.CC(C)(C)C(=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 { 838, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 296162374, 10, -6 } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 2 } }