PC-Compound ::= { id { id cid 70486127 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 6, 9, 10, 11, 19, 20, 17, 36, 18, 37, 21, 39, 27, 29, 49, 28, 48, 51, 50, 19, 22, 23, 23, 24, 22, 26, 25, 26, 25, 41, 42, 18, 19, 30, 20, 31, 32, 21, 33, 34, 35, 24, 38, 25, 40, 28, 29, 43, 46, 47, 44, 45 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 3, top 19, bottom 18, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 17, bottom 20, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 12, bottom 17, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 18, bottom 21, below 33, parity clockwise, 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 }, conformers { { x { { 20531, 10, -4 }, { 44775, 10, -4 }, { 19395, 10, -4 }, { 32213, 10, -4 }, { 62021, 10, -4 }, { 29191, 10, -4 }, { 46512, 10, -4 }, { 55172, 10, -4 }, { 11871, 10, -4 }, { 15531, 10, -4 }, { 25531, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 29395, 10, -4 }, { 35287, 10, -4 }, { 35259, 10, -4 }, { 44792, 10, -4 }, { 52892, 10, -4 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 37852, 10, -4 }, { 46512, 10, -4 }, { 37852, 10, -4 }, { 2659, 10, -3 }, { 29165, 10, -4 }, { 29133, 10, -4 }, { 50311, 10, -4 }, { 56368, 10, -4 }, { 4844, 10, -3 }, { 16304, 10, -4 }, { 3637, 10, -3 }, { 44188, 10, -4 }, { 67043, 10, -4 }, { 0, 10, 0 }, { 866, 10, -3 }, { 19399, 10, -4 }, { 37852, 10, -4 }, { 31746, 10, -4 }, { 35731, 10, -4 }, { 50497, 10, -4 }, { 42526, 10, -4 }, { 60541, 10, -4 }, { 46512, 10, -4 }, { 18631, 10, -4 }, { 6501, 10, -4 } }, y { { 212, 10, -2 }, { 9894, 10, -3 }, { 103984, 10, -4 }, { 121563, 10, -4 }, { 110721, 10, -4 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 162, 10, -2 }, { 2986, 10, -3 }, { 1254, 10, -3 }, { 86361, 10, -4 }, { 70266, 10, -4 }, { 88314, 10, -4 }, { 73314, 10, -4 }, { 58314, 10, -4 }, { 103967, 10, -4 }, { 112047, 10, -4 }, { 95866, 10, -4 }, { 10894, 10, -3 }, { 114804, 10, -4 }, { 83314, 10, -4 }, { 78314, 10, -4 }, { 73314, 10, -4 }, { 68314, 10, -4 }, { 83314, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 109496, 10, -4 }, { 113027, 10, -4 }, { 94907, 10, -4 }, { 106116, 10, -4 }, { 119938, 10, -4 }, { 119118, 10, -4 }, { 109359, 10, -4 }, { 126163, 10, -4 }, { 78314, 10, -4 }, { 114356, 10, -4 }, { 86414, 10, -4 }, { 55214, 10, -4 }, { 55214, 10, -4 }, { 274, 10, -2 }, { 12277, 10, -4 }, { 5374, 10, -4 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 243, 10, -2 }, { 0, 10, 0 }, { 3523, 10, -3 }, { 193, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 19, 20, 22, 24 }, aid2 { 22, 23, 23, 24, 22, 26, 25, 26, 3, 4, 12, 21, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 46, 10, 1 } }, { 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 14 }, { 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 8 }, { 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 6 }, { 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 '00000371E073BC020000000000000000000000000001624000002C0000 00000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A0 01502028541083580240C8401E44080F0002D30020F03002000000000000000000000000000000 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 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahy drofuran-3,4-diol;[2-hydroxy-1-(hydroxymethyl)ethyl] dihydrogen phosphate" }, { 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 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane -3,4-diol;1,3-dihydroxypropan-2-yl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane -3,4-diol;1,3-dihydroxypropan-2-yl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane -3,4-diol;1,3-bis(oxidanyl)propan-2-yl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-d iol;(2-hydroxy-1-methylol-ethyl) dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C10H13N5O4.C3H9O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10 -7(18)6(17)4(1-16)19-10;4-1-3(2-5)9-10(6,7)8/h2-4,6-7,10,16-18H,1H2,(H2,11,12, 13);3-5H,1-2H2,(H2,6,7,8)/t4-,6-,7-,10-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XGRDYRDKTSJXQA-MCDZGGTQSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 439110429, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C13H22N5O10P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 439315042, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O.C(C(CO)OP(=O)(O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O.C( C(CO)OP(=O)(O)O)O" }, { 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 { 247, 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 { 439110429, 10, -6 } } }, count { heavy-atom 29, 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 2, tautomers 3 } }