PC-Compound ::= { id { id cid 9433 }, 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, 54 }, element { o, o, o, o, n, n, n, n, n, n, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 18, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30 }, aid2 { 19, 20, 21, 22, 15, 21, 23, 16, 22, 24, 19, 21, 25, 20, 22, 26, 17, 27, 31, 18, 28, 32, 16, 28, 15, 27, 29, 51, 52, 30, 53, 54, 17, 18, 19, 20, 33, 34, 35, 36, 37, 38, 42, 43, 44, 39, 40, 41, 45, 46, 30, 47, 48, 49, 50 }, order { 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, double, single, single, single, single, 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 } }, 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, 54 }, conformers { { x { { 79379, 10, -4 }, { 79379, 10, -4 }, { 62058, 10, -4 }, { 62058, 10, -4 }, { 79379, 10, -4 }, { 79379, 10, -4 }, { 70718, 10, -4 }, { 70718, 10, -4 }, { 97501, 10, -4 }, { 97501, 10, -4 }, { 97501, 10, -4 }, { 97501, 10, -4 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 88039, 10, -4 }, { 88039, 10, -4 }, { 88039, 10, -4 }, { 88039, 10, -4 }, { 79379, 10, -4 }, { 79379, 10, -4 }, { 70718, 10, -4 }, { 70718, 10, -4 }, { 79379, 10, -4 }, { 79379, 10, -4 }, { 62058, 10, -4 }, { 62058, 10, -4 }, { 103337, 10, -4 }, { 103337, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 99427, 10, -4 }, { 99427, 10, -4 }, { 73179, 10, -4 }, { 79379, 10, -4 }, { 85579, 10, -4 }, { 73179, 10, -4 }, { 79379, 10, -4 }, { 85579, 10, -4 }, { 65158, 10, -4 }, { 56689, 10, -4 }, { 58958, 10, -4 }, { 65158, 10, -4 }, { 56689, 10, -4 }, { 58958, 10, -4 }, { 109537, 10, -4 }, { 109537, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 3672, 10, -3 }, { 3135, 10, -3 } }, y { { 462, 10, -2 }, { 112369, 10, -4 }, { 162, 10, -2 }, { 82369, 10, -4 }, { 162, 10, -2 }, { 82369, 10, -4 }, { 312, 10, -2 }, { 97369, 10, -4 }, { 34247, 10, -4 }, { 100417, 10, -4 }, { 84322, 10, -4 }, { 18153, 10, -4 }, { 53685, 10, -4 }, { 58685, 10, -4 }, { 212, 10, -2 }, { 87369, 10, -4 }, { 312, 10, -2 }, { 97369, 10, -4 }, { 362, 10, -2 }, { 102369, 10, -4 }, { 212, 10, -2 }, { 87369, 10, -4 }, { 62, 10, -2 }, { 72369, 10, -4 }, { 362, 10, -2 }, { 102369, 10, -4 }, { 262, 10, -2 }, { 92369, 10, -4 }, { 58685, 10, -4 }, { 53685, 10, -4 }, { 4014, 10, -3 }, { 10631, 10, -3 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 72369, 10, -4 }, { 66169, 10, -4 }, { 72369, 10, -4 }, { 107739, 10, -4 }, { 105469, 10, -4 }, { 97, 10, -1 }, { 41569, 10, -4 }, { 393, 10, -2 }, { 30831, 10, -4 }, { 262, 10, -2 }, { 92369, 10, -4 }, { 63434, 10, -4 }, { 63434, 10, -4 }, { 48935, 10, -4 }, { 48935, 10, -4 }, { 56785, 10, -4 }, { 47485, 10, -4 }, { 55585, 10, -4 }, { 64885, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 15, 16, 17, 18 }, aid2 { 15, 21, 16, 22, 19, 21, 20, 22, 17, 27, 18, 28, 16, 28, 15, 27, 17, 18, 19, 20 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 273, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BF800000000000000000000000000000162C000002C5800 00000000005801E000001E00100000000808C1960407B017C99000A8010771740080802D9710A0 015181A85440804808404820140088081722400060000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-aminoethylamine;theophylline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10 )13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "FQPFAHBPWDRTLU-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 420198199, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C16H24N10O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42042636, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN )N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN )N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 191, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 420198199, 10, -6 } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers 10 } }