PC-Compound ::= { id { id cid 6419738 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, element { s, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, li, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 58, type doublet } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 13, 14, 15, 15, 17, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 36, 37, 37, 37, 37, 38, 38, 39, 39, 41, 41, 41, 42, 42, 42, 43, 45, 45, 45, 46, 46, 46, 48, 48, 48, 49, 49, 50, 51, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57 }, aid2 { 49, 50, 6, 9, 10, 12, 8, 11, 14, 16, 11, 13, 17, 18, 31, 32, 29, 30, 65, 33, 76, 77, 39, 79, 38, 82, 86, 44, 47, 50, 32, 34, 35, 35, 36, 34, 43, 40, 43, 40, 80, 81, 44, 45, 83, 47, 48, 89, 30, 31, 59, 32, 60, 33, 61, 62, 63, 64, 36, 66, 40, 38, 39, 41, 42, 44, 67, 68, 69, 70, 71, 72, 73, 74, 75, 78, 46, 84, 85, 47, 87, 88, 49, 90, 91, 92, 93, 51, 52, 94, 95, 53, 54, 55, 96, 56, 97, 57, 98, 57, 99, 100 }, order { single, single, 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, double, double, double, single, single, single, double, single, single, double, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 29, above 6, top 30, bottom 31, below 59, parity any, type tetrahedral }, tetrahedral { center 30, above 7, top 29, bottom 32, below 60, parity any, type tetrahedral }, tetrahedral { center 31, above 5, top 29, bottom 33, below 61, parity any, type tetrahedral }, tetrahedral { center 32, above 5, top 22, bottom 30, below 62, parity any, type tetrahedral }, tetrahedral { center 38, above 15, top 37, bottom 44, below 67, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, conformers { { x { { 48247, 10, -4 }, { 180489, 10, -4 }, { 147986, 10, -4 }, { 135135, 10, -4 }, { 15802, 10, -3 }, { 181517, 10, -4 }, { 181479, 10, -4 }, { 15106, 10, -3 }, { 179461, 10, -4 }, { 190436, 10, -4 }, { 144913, 10, -4 }, { 170542, 10, -4 }, { 125357, 10, -4 }, { 13847, 10, -3 }, { 96023, 10, -4 }, { 157502, 10, -4 }, { 137231, 10, -4 }, { 133039, 10, -4 }, { 106358, 10, -4 }, { 80655, 10, -4 }, { 31765, 10, -4 }, { 160777, 10, -4 }, { 160777, 10, -4 }, { 142655, 10, -4 }, { 133994, 10, -4 }, { 142655, 10, -4 }, { 89876, 10, -4 }, { 64173, 10, -4 }, { 173417, 10, -4 }, { 173399, 10, -4 }, { 163912, 10, -4 }, { 163884, 10, -4 }, { 160838, 10, -4 }, { 151315, 10, -4 }, { 166613, 10, -4 }, { 151315, 10, -4 }, { 112505, 10, -4 }, { 102727, 10, -4 }, { 122283, 10, -4 }, { 142655, 10, -4 }, { 114601, 10, -4 }, { 110409, 10, -4 }, { 133994, 10, -4 }, { 99654, 10, -4 }, { 86802, 10, -4 }, { 77024, 10, -4 }, { 73951, 10, -4 }, { 61099, 10, -4 }, { 51321, 10, -4 }, { 3847, 10, -3 }, { 35396, 10, -4 }, { 25618, 10, -4 }, { 22544, 10, -4 }, { 18914, 10, -4 }, { 12766, 10, -4 }, { 9136, 10, -4 }, { 6062, 10, -4 }, { 94537, 10, -4 }, { 180984, 10, -4 }, { 172055, 10, -4 }, { 155519, 10, -4 }, { 155486, 10, -4 }, { 166979, 10, -4 }, { 161065, 10, -4 }, { 187148, 10, -4 }, { 172813, 10, -4 }, { 10534, 10, -3 }, { 128424, 10, -4 }, { 12251, 10, -3 }, { 120664, 10, -4 }, { 115901, 10, -4 }, { 108539, 10, -4 }, { 104347, 10, -4 }, { 10911, 10, -3 }, { 116472, 10, -4 }, { 184483, 10, -4 }, { 194072, 10, -4 }, { 128625, 10, -4 }, { 137171, 10, -4 }, { 137285, 10, -4 }, { 148024, 10, -4 }, { 89961, 10, -4 }, { 85719, 10, -4 }, { 92943, 10, -4 }, { 87029, 10, -4 }, { 143131, 10, -4 }, { 70883, 10, -4 }, { 76797, 10, -4 }, { 60016, 10, -4 }, { 6724, 10, -3 }, { 61326, 10, -4 }, { 4518, 10, -3 }, { 51094, 10, -4 }, { 41537, 10, -4 }, { 35623, 10, -4 }, { 26701, 10, -4 }, { 2082, 10, -3 }, { 10861, 10, -4 }, { 4979, 10, -4 }, { 0, 10, 0 } }, y { { 16134, 10, -3 }, { 69537, 10, -4 }, { 77961, 10, -4 }, { 89573, 10, -4 }, { 48753, 10, -4 }, { 5959, 10, -3 }, { 37834, 10, -4 }, { 68445, 10, -4 }, { 79484, 10, -4 }, { 70565, 10, -4 }, { 87477, 10, -4 }, { 68509, 10, -4 }, { 91669, 10, -4 }, { 74887, 10, -4 }, { 97957, 10, -4 }, { 81034, 10, -4 }, { 9935, 10, -3 }, { 79795, 10, -4 }, { 122312, 10, -4 }, { 145536, 10, -4 }, { 156016, 10, -4 }, { 31147, 10, -4 }, { 15053, 10, -4 }, { 331, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 116989, 10, -4 }, { 140212, 10, -4 }, { 53726, 10, -4 }, { 43726, 10, -4 }, { 56833, 10, -4 }, { 40652, 10, -4 }, { 66349, 10, -4 }, { 281, 10, -2 }, { 231, 10, -2 }, { 181, 10, -2 }, { 103281, 10, -4 }, { 105377, 10, -4 }, { 101185, 10, -4 }, { 131, 10, -2 }, { 113058, 10, -4 }, { 93503, 10, -4 }, { 281, 10, -2 }, { 114893, 10, -4 }, { 126504, 10, -4 }, { 128601, 10, -4 }, { 138116, 10, -4 }, { 149728, 10, -4 }, { 151824, 10, -4 }, { 163436, 10, -4 }, { 172952, 10, -4 }, { 175048, 10, -4 }, { 184564, 10, -4 }, { 167628, 10, -4 }, { 18666, 10, -3 }, { 169724, 10, -4 }, { 17924, 10, -3 }, { 212552, 10, -4 }, { 49854, 10, -4 }, { 35333, 10, -4 }, { 58177, 10, -4 }, { 39337, 10, -4 }, { 67201, 10, -4 }, { 72545, 10, -4 }, { 40346, 10, -4 }, { 231, 10, -2 }, { 97288, 10, -4 }, { 102037, 10, -4 }, { 10738, 10, -3 }, { 111759, 10, -4 }, { 119121, 10, -4 }, { 114358, 10, -4 }, { 94802, 10, -4 }, { 8744, 10, -3 }, { 92203, 10, -4 }, { 8312, 10, -3 }, { 65543, 10, -4 }, { 312, 10, -2 }, { 68825, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 99256, 10, -4 }, { 112388, 10, -4 }, { 127357, 10, -4 }, { 1327, 10, -2 }, { 101256, 10, -4 }, { 127748, 10, -4 }, { 122405, 10, -4 }, { 135612, 10, -4 }, { 150581, 10, -4 }, { 155924, 10, -4 }, { 150972, 10, -4 }, { 145629, 10, -4 }, { 173804, 10, -4 }, { 179148, 10, -4 }, { 189164, 10, -4 }, { 161729, 10, -4 }, { 19256, 10, -3 }, { 165124, 10, -4 }, { 18054, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 23, 23, 24, 24, 25, 25, 29, 30, 31, 32, 34, 36, 38, 52, 52, 53, 54, 55, 56 }, aid2 { 34, 35, 35, 36, 34, 43, 40, 43, 59, 60, 61, 62, 36, 40, 67, 53, 54, 55, 56, 57, 57 } } } } } }, 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 { 153, 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 22 }, { 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 9 }, { 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 22 }, { 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 '00000371F87BBE034000000000000000000000000001624000003C4000 00000000005801FC00001E04100820000E1CE5DF06B7F0BFCC1718A8432773748282802D3110B0 09D8A16854988B783AE0DD509E64082F9602FB8827FAB8828F0000000000000000000000000000 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 "S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonoox y-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2 -hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-phenylethanethioate;lithium" }, { 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 "lithium;2-phenylethanethioic acid S-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]met hoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxob utyl]amino]-1-oxopropyl]amino]ethyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonoox yoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3 -dimethylbutanoyl]amino]propanoylamino]ethyl] 2-phenylethanethioate;lithium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonoo xy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dim ethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-phenylethanethioate;lithium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "lithium;2-phenylethanethioic acid S-[2-[3-[[4-[[(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)me thoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-but anoyl]amino]propanoylamino]ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C29H42N7O17P3S.Li/c1-29(2,24(40)27(41)32-9-8-19(37) 31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52 -54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36;/h3-7,15-16,18 ,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34 )(H2,42,43,44);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "PQZFFEIEACTQRR-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 { 892173078, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C29H42LiN7O17P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 892607766, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "[Li].CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3 N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "[Li].CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3 N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)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 { 389, 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 { 892173078, 10, -6 } } }, count { heavy-atom 58, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 12 } }