PC-Compound ::= { id { id cid 11487674 }, 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 }, element { o, 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, 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, 3, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 28, 30, 31, 32, 32, 32 }, aid2 { 11, 15, 15, 25, 21, 29, 20, 22, 31, 25, 29, 30, 31, 13, 14, 20, 16, 19, 29, 49, 50, 14, 15, 33, 16, 34, 17, 35, 36, 18, 21, 37, 19, 22, 23, 24, 38, 39, 26, 27, 40, 41, 42, 43, 28, 27, 44, 30, 45, 46, 47, 48, 32, 51, 52, 53 }, order { single, single, single, single, single, single, double, 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, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 16, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 21, bottom 18, below 37, parity counterclockwise, 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, 49, 50, 51, 52, 53 }, conformers { { x { { 52678, 10, -4 }, { 54868, 10, -4 }, { 83937, 10, -4 }, { 35823, 10, -4 }, { 96012, 10, -4 }, { 67116, 10, -4 }, { 76073, 10, -4 }, { 111567, 10, -4 }, { 112253, 10, -4 }, { 34013, 10, -4 }, { 60045, 10, -4 }, { 9337, 10, -3 }, { 42105, 10, -4 }, { 32969, 10, -4 }, { 57456, 10, -4 }, { 34015, 10, -4 }, { 74503, 10, -4 }, { 82275, 10, -4 }, { 78691, 10, -4 }, { 29945, 10, -4 }, { 75027, 10, -4 }, { 92536, 10, -4 }, { 85121, 10, -4 }, { 2, 10, 0 }, { 57456, 10, -4 }, { 99154, 10, -4 }, { 95421, 10, -4 }, { 50385, 10, -4 }, { 8446, 10, -3 }, { 101684, 10, -4 }, { 10587, 10, -3 }, { 109346, 10, -4 }, { 4987, 10, -3 }, { 25204, 10, -4 }, { 32992, 10, -4 }, { 27818, 10, -4 }, { 80167, 10, -4 }, { 68873, 10, -4 }, { 73214, 10, -4 }, { 82832, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 105274, 10, -4 }, { 46001, 10, -4 }, { 46001, 10, -4 }, { 54769, 10, -4 }, { 9944, 10, -3 }, { 93695, 10, -4 }, { 9857, 10, -3 }, { 103532, 10, -4 }, { 1115, 10, -2 }, { 115159, 10, -4 } }, y { { 29629, 10, -4 }, { 484, 10, -4 }, { -14829, 10, -4 }, { -25396, 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 }, { -17306, 10, -4 }, { -10289, 10, -4 }, { 4203, 10, -4 }, { 23521, 10, -4 }, { -18351, 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 }, { -5745, 10, -4 }, { 5237, 10, -4 }, { 1784, 10, -3 }, { 11536, 10, -4 }, { -2824, 10, -4 }, { -9533, 10, -4 }, { -16218, 10, -4 }, { 29284, 10, -4 }, { -12185, 10, -4 }, { -18999, 10, -4 }, { -24517, 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 { wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 15, 17, 18, 18, 19, 22, 23, 26 }, aid2 { 33, 34, 2, 21, 19, 22, 23, 26, 27, 27 } } } } } }, 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 { 85, 10, 1 } }, { 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 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 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 000580160000B10000001E00140000000D2CE1980632CE8350040088022DD2D800820800252200 2088010E6CC91E6632C4F59B9F3B28E7C619DCE987FED8F38EC0000142000A0000800002840014 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/C20H21N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30- 10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,7,13,15,18H,6 ,8H2,1-3H3,(H2,21,28)/t13-,15-,18-,20+,23?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "FBXPCVIKIBWXAE-DKMNBZSBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -5, 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 { 447127779, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H21N3O9" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 44739544, 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)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)O C(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)N1[C@@H]2[C@H]1[C@]3([C@H](C4=C(C=C(C=C4OC(=O)C)C=O)N( C2)O3)COC(=O)N)OC(=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 { 155, 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 { 447127779, 10, -6 } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }