PC-Compound ::= { id { id cid 5957 }, 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 }, element { p, p, p, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 12, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 31 }, aid2 { 7, 8, 9, 10, 8, 11, 12, 13, 11, 14, 15, 16, 24, 25, 22, 38, 23, 39, 26, 44, 45, 47, 46, 24, 27, 28, 28, 29, 27, 31, 30, 31, 30, 42, 43, 23, 24, 32, 25, 33, 34, 26, 35, 36, 37, 29, 40, 30, 41 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 22, above 5, top 24, bottom 23, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 22, bottom 25, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 17, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 23, bottom 26, below 35, 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 }, conformers { { x { { 50474, 10, -4 }, { 54104, 10, -4 }, { 57735, 10, -4 }, { 44026, 10, -4 }, { 67485, 10, -4 }, { 67523, 10, -4 }, { 53548, 10, -4 }, { 474, 10, -2 }, { 5999, 10, -3 }, { 40958, 10, -4 }, { 60809, 10, -4 }, { 46685, 10, -4 }, { 61524, 10, -4 }, { 54661, 10, -4 }, { 67251, 10, -4 }, { 48219, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 59405, 10, -4 }, { 59422, 10, -4 }, { 49889, 10, -4 }, { 49917, 10, -4 }, { 46844, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 58425, 10, -4 }, { 64942, 10, -4 }, { 54266, 10, -4 }, { 43795, 10, -4 }, { 43035, 10, -4 }, { 41364, 10, -4 }, { 73154, 10, -4 }, { 73182, 10, -4 }, { 58819, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 6459, 10, -3 }, { 40785, 10, -4 }, { 71851, 10, -4 }, { 58818, 10, -4 } }, y { { 17648, 10, -4 }, { 34584, 10, -4 }, { 5152, 10, -3 }, { -16883, 10, -4 }, { -27802, 10, -4 }, { -6046, 10, -4 }, { 8132, 10, -4 }, { 27164, 10, -4 }, { 20722, 10, -4 }, { 14575, 10, -4 }, { 42004, 10, -4 }, { 41288, 10, -4 }, { 2788, 10, -3 }, { 61036, 10, -4 }, { 54594, 10, -4 }, { 48446, 10, -4 }, { -34489, 10, -4 }, { -50583, 10, -4 }, { -32536, 10, -4 }, { -47536, 10, -4 }, { -62536, 10, -4 }, { -2191, 10, -3 }, { -1191, 10, -3 }, { -24984, 10, -4 }, { -8803, 10, -4 }, { 713, 10, -4 }, { -37536, 10, -4 }, { -42536, 10, -4 }, { -47536, 10, -4 }, { -52536, 10, -4 }, { -37536, 10, -4 }, { -28032, 10, -4 }, { -14734, 10, -4 }, { -29375, 10, -4 }, { -7823, 10, -4 }, { 5605, 10, -4 }, { -2189, 10, -4 }, { -2529, 10, -3 }, { -8578, 10, -4 }, { -42536, 10, -4 }, { -34436, 10, -4 }, { -65636, 10, -4 }, { -65636, 10, -4 }, { 16566, 10, -4 }, { 39383, 10, -4 }, { 50437, 10, -4 }, { 65636, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 24, 25, 27, 29 }, aid2 { 27, 28, 28, 29, 27, 31, 30, 31, 5, 6, 17, 26, 29, 30 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 8, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 17 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E073BC030000000000000000000000000001624000002C0000 00000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A0 01502028541083580240C8401E44080F0002D30020F03002000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahyd rofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolan yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2- yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxola n-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran- 2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17 )6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2, (H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "ZKHQWZAMYRWXGA-KQYNXXCUSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 506995745, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C10H16N5O13P3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 507181026, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O )O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O )OP(=O)(O)OP(=O)(O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 279, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 506995745, 10, -6 } } }, count { heavy-atom 31, 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 3 } }