PC-Compound ::= { id { id cid 5184 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 6, 7, 12, 14, 14, 16, 40, 8, 9, 13, 7, 8, 23, 9, 24, 11, 25, 10, 26, 12, 29, 30, 12, 27, 28, 31, 32, 33, 34, 15, 16, 17, 35, 36, 37, 18, 19, 20, 38, 21, 39, 22, 41, 22, 42, 43 }, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 6, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 7, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 16, bottom 17, below 35, 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 }, conformers { { x { { 2, 10, 0 }, { 81803, 10, -4 }, { 86286, 10, -4 }, { 11078, 10, -3 }, { 42547, 10, -4 }, { 25004, 10, -4 }, { 30004, 10, -4 }, { 49913, 10, -4 }, { 47325, 10, -4 }, { 64372, 10, -4 }, { 6856, 10, -3 }, { 72143, 10, -4 }, { 37547, 10, -4 }, { 88874, 10, -4 }, { 98533, 10, -4 }, { 101121, 10, -4 }, { 105604, 10, -4 }, { 115263, 10, -4 }, { 103016, 10, -4 }, { 122334, 10, -4 }, { 110087, 10, -4 }, { 119746, 10, -4 }, { 20864, 10, -4 }, { 3161, 10, -3 }, { 53319, 10, -4 }, { 52332, 10, -4 }, { 74675, 10, -4 }, { 68776, 10, -4 }, { 60555, 10, -4 }, { 68794, 10, -4 }, { 73432, 10, -4 }, { 42916, 10, -4 }, { 34447, 10, -4 }, { 32178, 10, -4 }, { 104522, 10, -4 }, { 94945, 10, -4 }, { 100581, 10, -4 }, { 116868, 10, -4 }, { 97027, 10, -4 }, { 112385, 10, -4 }, { 128323, 10, -4 }, { 108482, 10, -4 }, { 12413, 10, -3 } }, y { { -13828, 10, -4 }, { -10567, 10, -4 }, { 6163, 10, -4 }, { -18331, 10, -4 }, { 1566, 10, -3 }, { -5165, 10, -4 }, { -13826, 10, -4 }, { 5834, 10, -4 }, { -3825, 10, -4 }, { -14272, 10, -4 }, { 1357, 10, -4 }, { -7979, 10, -4 }, { 2432, 10, -3 }, { -3496, 10, -4 }, { -6084, 10, -4 }, { -15743, 10, -4 }, { 987, 10, -4 }, { -1601, 10, -4 }, { 10646, 10, -4 }, { 547, 10, -3 }, { 17717, 10, -4 }, { 15129, 10, -4 }, { -551, 10, -4 }, { -19814, 10, -4 }, { 11014, 10, -4 }, { -169, 10, -4 }, { 238, 10, -3 }, { 7553, 10, -4 }, { -19158, 10, -4 }, { -18618, 10, -4 }, { -14043, 10, -4 }, { 2742, 10, -3 }, { 2969, 10, -3 }, { 2122, 10, -3 }, { -7689, 10, -4 }, { -16284, 10, -4 }, { -2192, 10, -3 }, { -759, 10, -3 }, { 12251, 10, -4 }, { -2432, 10, -3 }, { 3865, 10, -4 }, { 23706, 10, -4 }, { 19513, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 9, 15, 17, 17, 18, 19, 20, 21 }, aid2 { 1, 1, 11, 10, 16, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 418, 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 5 }, { 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 5 }, { 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 '00000371E07A38000000000000000000000012000001600000003C5880 000600000000010000001E00000800000D3CE19806320883000600880220D20800020000200000 0888010800880A303680951087600027E001988807D8E8EC8E8000000000000000000000000000 0000000000000000'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/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-1 7(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "STECJAGHUSJQJN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 9, 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 { 303147058, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H21NO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 30335294, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4" }, { 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 { 623, 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 { 303147058, 10, -6 } } }, count { heavy-atom 22, 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 1 } }