PC-Compound ::= { id { id cid 197204 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 15, 18, 14, 18, 5, 8, 9, 10, 6, 12, 19, 7, 11, 20, 8, 16, 17, 21, 22, 13, 18, 23, 14, 15, 24, 13, 25, 26, 14, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, double, 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 } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 10, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 12, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 13, bottom 18, below 23, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 14, bottom 15, below 24, 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 }, conformers { { x { { 28522, 10, -4 }, { 61218, 10, -4 }, { 2, 10, 0 }, { 46362, 10, -4 }, { 55022, 10, -4 }, { 55022, 10, -4 }, { 49228, 10, -4 }, { 45228, 10, -4 }, { 37702, 10, -4 }, { 46523, 10, -4 }, { 46362, 10, -4 }, { 61792, 10, -4 }, { 37702, 10, -4 }, { 56783, 10, -4 }, { 37542, 10, -4 }, { 52812, 10, -4 }, { 40291, 10, -4 }, { 28602, 10, -4 }, { 60835, 10, -4 }, { 60392, 10, -4 }, { 40957, 10, -4 }, { 39708, 10, -4 }, { 32357, 10, -4 }, { 47704, 10, -4 }, { 50347, 10, -4 }, { 42377, 10, -4 }, { 66829, 10, -4 }, { 65978, 10, -4 }, { 35581, 10, -4 }, { 31596, 10, -4 }, { 33569, 10, -4 }, { 41552, 10, -4 }, { 586, 10, -2 }, { 55034, 10, -4 }, { 47024, 10, -4 }, { 44193, 10, -4 }, { 35473, 10, -4 }, { 36389, 10, -4 } }, y { { -1118, 10, -3 }, { -21604, 10, -4 }, { 4335, 10, -4 }, { -696, 10, -4 }, { 4304, 10, -4 }, { 14304, 10, -4 }, { 12268, 10, -4 }, { 534, 10, -3 }, { 4304, 10, -4 }, { -11111, 10, -4 }, { 19304, 10, -4 }, { -3556, 10, -4 }, { 14304, 10, -4 }, { -12641, 10, -4 }, { -16389, 10, -4 }, { 21604, 10, -4 }, { 19505, 10, -4 }, { -764, 10, -4 }, { 6462, 10, -4 }, { 17404, 10, -4 }, { 9834, 10, -4 }, { 2516, 10, -4 }, { 7445, 10, -4 }, { -17198, 10, -4 }, { 24054, 10, -4 }, { 24054, 10, -4 }, { -7172, 10, -4 }, { 1017, 10, -4 }, { 2013, 10, -3 }, { 13227, 10, -4 }, { -21148, 10, -4 }, { -21117, 10, -4 }, { 19382, 10, -4 }, { 27392, 10, -4 }, { 23826, 10, -4 }, { 24324, 10, -4 }, { 23407, 10, -4 }, { 14687, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy }, aid1 { 4, 5, 6, 9, 10 }, aid2 { 8, 12, 7, 18, 14 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 453, 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 0 }, { 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 0 }, { 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 '00000371E0703000000000000000000000000000000183000000344000 000600180048900000001A00000000000F04A08002020800000400080080900800000000000000 00000100000000001600000002000004200000000188CEF0AF8000000000000000800004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(1 5)6-18-13(9)17/h8-11H,3-7H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BBIDMUQZCCGABN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 22, 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 { 248141245, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H20O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2483175, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1(CC23C4CCC1C2CC(=O)C3COC4=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1(CC23C4CCC1C2CC(=O)C3COC4=O)C" }, { 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 { 434, 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 { 248141245, 10, -6 } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }