PC-Compound ::= { id { id cid 15051717 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 25, 25 }, aid2 { 8, 11, 11, 30, 14, 20, 24, 23, 24, 9, 10, 14, 12, 15, 10, 11, 26, 12, 27, 13, 28, 29, 16, 18, 17, 16, 19, 20, 31, 32, 33, 34, 35, 21, 36, 22, 22, 23, 37, 38, 25, 39, 40, 41 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 9, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 2, bottom 9, below 13, 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 }, conformers { { x { { 52678, 10, -4 }, { 54868, 10, -4 }, { 35823, 10, -4 }, { 96012, 10, -4 }, { 111567, 10, -4 }, { 112253, 10, -4 }, { 34013, 10, -4 }, { 60045, 10, -4 }, { 42105, 10, -4 }, { 32969, 10, -4 }, { 57456, 10, -4 }, { 34015, 10, -4 }, { 74503, 10, -4 }, { 29945, 10, -4 }, { 78691, 10, -4 }, { 82275, 10, -4 }, { 2, 10, 0 }, { 75027, 10, -4 }, { 85121, 10, -4 }, { 92536, 10, -4 }, { 95421, 10, -4 }, { 99154, 10, -4 }, { 101684, 10, -4 }, { 10587, 10, -3 }, { 109346, 10, -4 }, { 4588, 10, -3 }, { 26769, 10, -4 }, { 32992, 10, -4 }, { 27818, 10, -4 }, { 59252, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 69827, 10, -4 }, { 80551, 10, -4 }, { 82832, 10, -4 }, { 105274, 10, -4 }, { 9944, 10, -3 }, { 103532, 10, -4 }, { 1115, 10, -2 }, { 115159, 10, -4 } }, y { { 24554, 10, -4 }, { -4591, 10, -4 }, { -30471, 10, -4 }, { -10249, 10, -4 }, { 23165, 10, -4 }, { -423, 10, -3 }, { -13246, 10, -4 }, { 14728, 10, -4 }, { -7363, 10, -4 }, { -3296, 10, -4 }, { 5068, 10, -4 }, { 665, 10, -3 }, { -5378, 10, -4 }, { -22381, 10, -4 }, { 10251, 10, -4 }, { 915, 10, -4 }, { -23426, 10, -4 }, { -15364, 10, -4 }, { 18446, 10, -4 }, { -873, 10, -4 }, { 16896, 10, -4 }, { 7172, 10, -4 }, { 24692, 10, -4 }, { -11928, 10, -4 }, { -21304, 10, -4 }, { -12281, 10, -4 }, { -3295, 10, -4 }, { 12765, 10, -4 }, { 646, 10, -3 }, { -8975, 10, -4 }, { -1726, 10, -3 }, { -24074, 10, -4 }, { -29592, 10, -4 }, { -18741, 10, -4 }, { -18179, 10, -4 }, { 24208, 10, -4 }, { 6178, 10, -4 }, { 30471, 10, -4 }, { -23459, 10, -4 }, { -27118, 10, -4 }, { -1915, 10, -3 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 11, 15, 15, 16, 19, 20, 21 }, aid2 { 7, 12, 2, 16, 19, 20, 21, 22, 22 } } } } } }, 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 { 666, 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 7 }, { 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 3 }, { 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 '00000371E07B38000000000000000000000016000000000000003C5880 000580160000B10000001E00040800000C2CE1980632CE8310060088022DD2D800820800252200 2088010E6CC80E6632C4F59B967B28E6C619D8F987FED8F38E40000142000A0000800002840014 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/C17H16N2O6/c1-8-15-12(4-11(7-20)5-14(15)24-10(3)22) 18-6-13-16(17(8,23)25-18)19(13)9(2)21/h4-5,7,13,16,23H,1,6H2,2-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "CIMYEIMBKOLLTP-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 { -3, 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 { 344100836, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H16N2O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 34431874, 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(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)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)N1C2C1C3(C(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)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 { 962, 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 { 344100836, 10, -6 } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }