PC-Compound ::= { id { id cid 14854591 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 27, 28, 29, 29, 29 }, aid2 { 10, 14, 14, 22, 19, 26, 20, 28, 22, 26, 27, 28, 12, 13, 32, 15, 18, 26, 44, 45, 13, 14, 30, 15, 31, 16, 33, 34, 17, 19, 35, 18, 20, 21, 36, 37, 23, 24, 38, 25, 24, 39, 27, 40, 41, 42, 43, 29, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 19, 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, 44, 45, 46, 47, 48 }, conformers { { x { { 41188, 10, -4 }, { 43377, 10, -4 }, { 72446, 10, -4 }, { 84521, 10, -4 }, { 55625, 10, -4 }, { 64583, 10, -4 }, { 100076, 10, -4 }, { 100762, 10, -4 }, { 22522, 10, -4 }, { 48554, 10, -4 }, { 81879, 10, -4 }, { 30614, 10, -4 }, { 21479, 10, -4 }, { 45966, 10, -4 }, { 22524, 10, -4 }, { 63012, 10, -4 }, { 70784, 10, -4 }, { 672, 10, -2 }, { 63536, 10, -4 }, { 81046, 10, -4 }, { 7363, 10, -3 }, { 45966, 10, -4 }, { 87663, 10, -4 }, { 8393, 10, -3 }, { 38894, 10, -4 }, { 72969, 10, -4 }, { 90194, 10, -4 }, { 94379, 10, -4 }, { 97855, 10, -4 }, { 34389, 10, -4 }, { 15279, 10, -4 }, { 2, 10, 0 }, { 21501, 10, -4 }, { 16327, 10, -4 }, { 68676, 10, -4 }, { 57382, 10, -4 }, { 61723, 10, -4 }, { 71341, 10, -4 }, { 93783, 10, -4 }, { 3451, 10, -3 }, { 3451, 10, -3 }, { 43279, 10, -4 }, { 87949, 10, -4 }, { 82204, 10, -4 }, { 87079, 10, -4 }, { 92041, 10, -4 }, { 10001, 10, -3 }, { 103668, 10, -4 } }, y { { 29629, 10, -4 }, { 484, 10, -4 }, { -14829, 10, -4 }, { -5174, 10, -4 }, { -11763, 10, -4 }, { -30262, 10, -4 }, { 28241, 10, -4 }, { 846, 10, -4 }, { -817, 10, -3 }, { 19803, 10, -4 }, { -29355, 10, -4 }, { -2288, 10, -4 }, { 178, 10, -3 }, { 10144, 10, -4 }, { 11725, 10, -4 }, { -303, 10, -4 }, { 5991, 10, -4 }, { 15326, 10, -4 }, { -10289, 10, -4 }, { 4203, 10, -4 }, { 23521, 10, -4 }, { -9175, 10, -4 }, { 12247, 10, -4 }, { 21971, 10, -4 }, { -16246, 10, -4 }, { -24815, 10, -4 }, { 29767, 10, -4 }, { -6852, 10, -4 }, { -16229, 10, -4 }, { -7206, 10, -4 }, { 178, 10, -3 }, { -13834, 10, -4 }, { 1784, 10, -3 }, { 11536, 10, -4 }, { -2824, 10, -4 }, { -9533, 10, -4 }, { -16218, 10, -4 }, { 29284, 10, -4 }, { 11253, 10, -4 }, { -11862, 10, -4 }, { -2063, 10, -3 }, { -2063, 10, -3 }, { 35547, 10, -4 }, { -35547, 10, -4 }, { -25978, 10, -4 }, { -18384, 10, -4 }, { -22043, 10, -4 }, { -14074, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 14, 16, 17, 17, 18, 20, 21, 23 }, aid2 { 9, 15, 2, 19, 18, 20, 21, 23, 24, 24 } } } } } }, 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 { 732, 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 10 }, { 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 2 }, { 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 8 }, { 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 '00000371E07B3C000000000000000000000016000000000000003C5880 000580160000B10000001E00140000000D2CE1980632CE82D0040088022CD2D800820800252200 2088810E6CC91E6632C4F59B9F3B28E7D019DCE987FED8F38EC0000142000A0000800002840014 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/C18H19N3O8/c1-8(23)27-14-4-10(6-22)3-13-15(14)11(7- 26-17(19)25)18(28-9(2)24)16-12(20-16)5-21(13)29-18/h3-4,6,11-12,16,20H,5,7H2,1 -2H3,(H2,19,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ILGNFLLZTLXTCA-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 { -4, 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 { 405117215, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H19N3O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 40535876, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC(=O)C)COC(=O)N)C=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC(=O)C)COC(=O)N)C=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 { 156, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 405117215, 10, -6 } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }