PC-Compound ::= { id { id cid 1126 }, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125 }, 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, 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, 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 } }, 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, 16, 16, 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, 39, 39, 40, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 62, 62, 62, 63, 63 }, aid2 { 60, 63, 6, 9, 10, 12, 8, 11, 13, 15, 11, 14, 17, 18, 31, 32, 29, 30, 70, 33, 75, 76, 88, 40, 39, 103, 111, 48, 60, 61, 32, 34, 35, 35, 36, 34, 41, 38, 41, 38, 89, 90, 48, 56, 108, 61, 62, 123, 30, 31, 64, 32, 65, 33, 66, 67, 68, 69, 36, 71, 38, 39, 40, 42, 43, 48, 72, 73, 74, 77, 78, 79, 80, 81, 82, 83, 45, 46, 84, 85, 47, 86, 87, 49, 91, 92, 50, 93, 94, 51, 95, 96, 52, 97, 98, 53, 99, 100, 54, 101, 102, 55, 104, 105, 57, 106, 107, 59, 109, 110, 58, 112, 113, 60, 114, 115, 61, 116, 117, 118, 119, 120, 63, 121, 122, 124, 125 }, 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, double, single, single, double, 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, 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, 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 } }, stereo { tetrahedral { center 29, above 6, top 30, bottom 31, below 64, parity any, type tetrahedral }, tetrahedral { center 30, above 7, top 29, bottom 32, below 65, parity any, type tetrahedral }, tetrahedral { center 31, above 5, top 29, bottom 33, below 66, parity any, type tetrahedral }, tetrahedral { center 32, above 5, top 22, bottom 30, below 67, parity any, type tetrahedral }, tetrahedral { center 39, above 16, top 37, bottom 48, below 72, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125 }, conformers { { x { { 109961, 10, -4 }, { 242203, 10, -4 }, { 2097, 10, -2 }, { 196848, 10, -4 }, { 219733, 10, -4 }, { 243231, 10, -4 }, { 243193, 10, -4 }, { 212774, 10, -4 }, { 241175, 10, -4 }, { 25215, 10, -3 }, { 206626, 10, -4 }, { 232256, 10, -4 }, { 200184, 10, -4 }, { 18707, 10, -3 }, { 219216, 10, -4 }, { 157737, 10, -4 }, { 198944, 10, -4 }, { 194752, 10, -4 }, { 168071, 10, -4 }, { 93479, 10, -4 }, { 142368, 10, -4 }, { 222491, 10, -4 }, { 222491, 10, -4 }, { 204368, 10, -4 }, { 195708, 10, -4 }, { 204368, 10, -4 }, { 151589, 10, -4 }, { 125886, 10, -4 }, { 23513, 10, -3 }, { 235113, 10, -4 }, { 225625, 10, -4 }, { 225597, 10, -4 }, { 222551, 10, -4 }, { 213028, 10, -4 }, { 228327, 10, -4 }, { 213028, 10, -4 }, { 174219, 10, -4 }, { 204368, 10, -4 }, { 164441, 10, -4 }, { 183997, 10, -4 }, { 195708, 10, -4 }, { 176315, 10, -4 }, { 172123, 10, -4 }, { 58555, 10, -4 }, { 61628, 10, -4 }, { 48777, 10, -4 }, { 71406, 10, -4 }, { 161367, 10, -4 }, { 45703, 10, -4 }, { 7448, 10, -3 }, { 35925, 10, -4 }, { 84258, 10, -4 }, { 32852, 10, -4 }, { 87332, 10, -4 }, { 23074, 10, -4 }, { 148516, 10, -4 }, { 97109, 10, -4 }, { 138738, 10, -4 }, { 2, 10, 0 }, { 100183, 10, -4 }, { 135664, 10, -4 }, { 122813, 10, -4 }, { 113035, 10, -4 }, { 24065, 10, -3 }, { 234133, 10, -4 }, { 219503, 10, -4 }, { 219472, 10, -4 }, { 228693, 10, -4 }, { 222779, 10, -4 }, { 248861, 10, -4 }, { 234527, 10, -4 }, { 166347, 10, -4 }, { 190138, 10, -4 }, { 184224, 10, -4 }, { 246197, 10, -4 }, { 255785, 10, -4 }, { 190338, 10, -4 }, { 182377, 10, -4 }, { 177614, 10, -4 }, { 170253, 10, -4 }, { 166061, 10, -4 }, { 170823, 10, -4 }, { 178185, 10, -4 }, { 64696, 10, -4 }, { 58782, 10, -4 }, { 55487, 10, -4 }, { 61401, 10, -4 }, { 198884, 10, -4 }, { 198999, 10, -4 }, { 209737, 10, -4 }, { 42636, 10, -4 }, { 4855, 10, -3 }, { 77547, 10, -4 }, { 71633, 10, -4 }, { 51844, 10, -4 }, { 4593, 10, -3 }, { 68339, 10, -4 }, { 74253, 10, -4 }, { 29784, 10, -4 }, { 35698, 10, -4 }, { 90399, 10, -4 }, { 84485, 10, -4 }, { 151675, 10, -4 }, { 38993, 10, -4 }, { 33079, 10, -4 }, { 8119, 10, -3 }, { 87104, 10, -4 }, { 147433, 10, -4 }, { 16933, 10, -4 }, { 22847, 10, -4 }, { 204844, 10, -4 }, { 154657, 10, -4 }, { 148743, 10, -4 }, { 103251, 10, -4 }, { 97337, 10, -4 }, { 132597, 10, -4 }, { 138511, 10, -4 }, { 259, 10, -2 }, { 18094, 10, -4 }, { 141, 10, -2 }, { 128954, 10, -4 }, { 12304, 10, -3 }, { 12173, 10, -3 }, { 106894, 10, -4 }, { 112808, 10, -4 } }, y { { 40028, 10, -4 }, { -51775, 10, -4 }, { -43351, 10, -4 }, { -31739, 10, -4 }, { -72559, 10, -4 }, { -61722, 10, -4 }, { -83478, 10, -4 }, { -52867, 10, -4 }, { -41828, 10, -4 }, { -50747, 10, -4 }, { -33835, 10, -4 }, { -52803, 10, -4 }, { -46425, 10, -4 }, { -29643, 10, -4 }, { -40278, 10, -4 }, { -23355, 10, -4 }, { -21962, 10, -4 }, { -41517, 10, -4 }, { 1, 10, -1 }, { 34704, 10, -4 }, { 24224, 10, -4 }, { -90165, 10, -4 }, { -106259, 10, -4 }, { -88212, 10, -4 }, { -103212, 10, -4 }, { -118212, 10, -4 }, { -4323, 10, -4 }, { 189, 10, -2 }, { -67586, 10, -4 }, { -77586, 10, -4 }, { -64479, 10, -4 }, { -80659, 10, -4 }, { -54963, 10, -4 }, { -93212, 10, -4 }, { -98212, 10, -4 }, { -103212, 10, -4 }, { -18031, 10, -4 }, { -108212, 10, -4 }, { -15935, 10, -4 }, { -20127, 10, -4 }, { -93212, 10, -4 }, { -8253, 10, -4 }, { -27809, 10, -4 }, { 86476, 10, -4 }, { 7696, 10, -3 }, { 88572, 10, -4 }, { 74864, 10, -4 }, { -6419, 10, -4 }, { 98088, 10, -4 }, { 65348, 10, -4 }, { 100184, 10, -4 }, { 63252, 10, -4 }, { 1097, 10, -2 }, { 53736, 10, -4 }, { 111796, 10, -4 }, { 5193, 10, -4 }, { 5164, 10, -3 }, { 7289, 10, -4 }, { 121312, 10, -4 }, { 42124, 10, -4 }, { 16804, 10, -4 }, { 28416, 10, -4 }, { 30512, 10, -4 }, { -7041, 10, -3 }, { -83708, 10, -4 }, { -63499, 10, -4 }, { -81619, 10, -4 }, { -54111, 10, -4 }, { -48767, 10, -4 }, { -80966, 10, -4 }, { -98212, 10, -4 }, { -21835, 10, -4 }, { -19275, 10, -4 }, { -13932, 10, -4 }, { -38192, 10, -4 }, { -55769, 10, -4 }, { -90112, 10, -4 }, { -9553, 10, -4 }, { -2191, 10, -4 }, { -6954, 10, -4 }, { -2651, 10, -3 }, { -33872, 10, -4 }, { -29109, 10, -4 }, { 87328, 10, -4 }, { 92672, 10, -4 }, { 76108, 10, -4 }, { 70764, 10, -4 }, { -52487, 10, -4 }, { -121312, 10, -4 }, { -121312, 10, -4 }, { 8772, 10, -3 }, { 82376, 10, -4 }, { 75716, 10, -4 }, { 8106, 10, -3 }, { 9894, 10, -3 }, { 104284, 10, -4 }, { 64496, 10, -4 }, { 59152, 10, -4 }, { 99332, 10, -4 }, { 93988, 10, -4 }, { 64104, 10, -4 }, { 69448, 10, -4 }, { -22056, 10, -4 }, { 110552, 10, -4 }, { 115896, 10, -4 }, { 52884, 10, -4 }, { 4754, 10, -3 }, { -8924, 10, -4 }, { 110944, 10, -4 }, { 1056, 10, -2 }, { -20056, 10, -4 }, { 6045, 10, -4 }, { 11388, 10, -4 }, { 52493, 10, -4 }, { 57836, 10, -4 }, { 6436, 10, -4 }, { 1093, 10, -4 }, { 123218, 10, -4 }, { 127212, 10, -4 }, { 119406, 10, -4 }, { 29269, 10, -4 }, { 34612, 10, -4 }, { 143, 10, -2 }, { 2966, 10, -3 }, { 24317, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy }, aid1 { 22, 22, 23, 23, 24, 24, 25, 25, 29, 30, 31, 32, 34, 36, 39 }, aid2 { 34, 35, 35, 36, 34, 41, 38, 41, 6, 7, 33, 22, 36, 38, 16 } } } } } }, 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 { 159, 10, 1 } }, { 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 22 }, { 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 9 }, { 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 32 }, { 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 '00000371F07FBE034000000000000000000000000001624000002C0000 00000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8410771748280802D1110B0 0150A168541083581A60C8401E44080F1602F30021FAB882890000000000000000000000000000 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 "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] tetradecanethioate" }, { 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 "tetradecanethioic 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 "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, 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] tetradecanethioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, 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] tetradecanethioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "tetradecanethioic 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 "2012.05.21" }, value sval "InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26( 44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55 -20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h2 2-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,3 9,40)(H2,48,49,50)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DUAFKXOFBZQTQE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 6, 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 { 977313574, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C35H62N7O17P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 977889766, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O) (O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=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 "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O) (O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=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 { 389, 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 { 977313574, 10, -6 } } }, count { heavy-atom 63, 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 1, tautomers 12 } }