PC-Compound ::= { id { id cid 986 }, 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, 126, 127, 128, 129, 130, 131 }, 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, 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, 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, 38, 38, 38, 38, 39, 39, 40, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 64, 64, 64, 65, 65 }, aid2 { 62, 65, 6, 9, 10, 12, 8, 11, 13, 15, 11, 14, 17, 18, 31, 32, 29, 30, 72, 33, 77, 78, 98, 40, 39, 113, 117, 52, 62, 63, 32, 34, 35, 35, 36, 34, 41, 37, 41, 37, 99, 100, 52, 59, 114, 63, 64, 131, 30, 31, 66, 32, 67, 33, 68, 69, 70, 71, 36, 73, 37, 39, 40, 42, 43, 52, 74, 75, 76, 79, 83, 84, 85, 80, 81, 82, 45, 46, 86, 87, 47, 88, 89, 48, 90, 91, 49, 92, 93, 50, 94, 95, 51, 96, 97, 53, 101, 102, 54, 103, 104, 55, 105, 106, 56, 107, 108, 57, 109, 110, 58, 111, 112, 61, 115, 116, 62, 118, 119, 60, 120, 121, 63, 122, 123, 124, 125, 126, 65, 127, 128, 129, 130 }, 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, 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 66, parity any, type tetrahedral }, tetrahedral { center 30, above 7, top 29, bottom 32, below 67, parity any, type tetrahedral }, tetrahedral { center 31, above 5, top 29, bottom 33, below 68, parity any, type tetrahedral }, tetrahedral { center 32, above 5, top 22, bottom 30, below 69, parity any, type tetrahedral }, tetrahedral { center 39, above 16, top 38, bottom 52, below 74, 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, 126, 127, 128, 129, 130, 131 }, conformers { { x { { 122813, 10, -4 }, { 255054, 10, -4 }, { 222551, 10, -4 }, { 2097, 10, -2 }, { 232585, 10, -4 }, { 256082, 10, -4 }, { 256045, 10, -4 }, { 225625, 10, -4 }, { 254026, 10, -4 }, { 265001, 10, -4 }, { 219478, 10, -4 }, { 245107, 10, -4 }, { 213036, 10, -4 }, { 199922, 10, -4 }, { 232067, 10, -4 }, { 170588, 10, -4 }, { 211796, 10, -4 }, { 207604, 10, -4 }, { 180923, 10, -4 }, { 106331, 10, -4 }, { 15522, 10, -3 }, { 235342, 10, -4 }, { 235342, 10, -4 }, { 21722, 10, -3 }, { 208559, 10, -4 }, { 21722, 10, -3 }, { 164441, 10, -4 }, { 138738, 10, -4 }, { 247982, 10, -4 }, { 247965, 10, -4 }, { 238477, 10, -4 }, { 238449, 10, -4 }, { 235403, 10, -4 }, { 22588, 10, -3 }, { 241178, 10, -4 }, { 22588, 10, -3 }, { 21722, 10, -3 }, { 18707, 10, -3 }, { 177293, 10, -4 }, { 196848, 10, -4 }, { 208559, 10, -4 }, { 189166, 10, -4 }, { 184974, 10, -4 }, { 61628, 10, -4 }, { 71406, 10, -4 }, { 58555, 10, -4 }, { 7448, 10, -3 }, { 48777, 10, -4 }, { 84258, 10, -4 }, { 45703, 10, -4 }, { 87332, 10, -4 }, { 174219, 10, -4 }, { 35925, 10, -4 }, { 97109, 10, -4 }, { 32852, 10, -4 }, { 100183, 10, -4 }, { 23074, 10, -4 }, { 109961, 10, -4 }, { 161367, 10, -4 }, { 151589, 10, -4 }, { 2, 10, 0 }, { 113035, 10, -4 }, { 148516, 10, -4 }, { 135664, 10, -4 }, { 125886, 10, -4 }, { 246667, 10, -4 }, { 255545, 10, -4 }, { 230084, 10, -4 }, { 244449, 10, -4 }, { 241544, 10, -4 }, { 23563, 10, -3 }, { 261713, 10, -4 }, { 247378, 10, -4 }, { 179905, 10, -4 }, { 202989, 10, -4 }, { 197075, 10, -4 }, { 259048, 10, -4 }, { 268637, 10, -4 }, { 20319, 10, -3 }, { 178912, 10, -4 }, { 183675, 10, -4 }, { 191037, 10, -4 }, { 195229, 10, -4 }, { 190466, 10, -4 }, { 183104, 10, -4 }, { 55487, 10, -4 }, { 61401, 10, -4 }, { 77547, 10, -4 }, { 71633, 10, -4 }, { 64696, 10, -4 }, { 58782, 10, -4 }, { 68339, 10, -4 }, { 74253, 10, -4 }, { 42636, 10, -4 }, { 4855, 10, -3 }, { 90399, 10, -4 }, { 84485, 10, -4 }, { 211736, 10, -4 }, { 21185, 10, -3 }, { 222589, 10, -4 }, { 51844, 10, -4 }, { 4593, 10, -3 }, { 8119, 10, -3 }, { 87104, 10, -4 }, { 29784, 10, -4 }, { 35698, 10, -4 }, { 103251, 10, -4 }, { 97337, 10, -4 }, { 38993, 10, -4 }, { 33079, 10, -4 }, { 94042, 10, -4 }, { 99956, 10, -4 }, { 164526, 10, -4 }, { 160284, 10, -4 }, { 16933, 10, -4 }, { 22847, 10, -4 }, { 217696, 10, -4 }, { 116102, 10, -4 }, { 110188, 10, -4 }, { 167508, 10, -4 }, { 161594, 10, -4 }, { 145448, 10, -4 }, { 151362, 10, -4 }, { 259, 10, -2 }, { 18094, 10, -4 }, { 141, 10, -2 }, { 141805, 10, -4 }, { 135891, 10, -4 }, { 119745, 10, -4 }, { 125659, 10, -4 }, { 134581, 10, -4 } }, y { { 34222, 10, -4 }, { -57581, 10, -4 }, { -49157, 10, -4 }, { -37545, 10, -4 }, { -78365, 10, -4 }, { -67528, 10, -4 }, { -89284, 10, -4 }, { -58673, 10, -4 }, { -47634, 10, -4 }, { -56553, 10, -4 }, { -39641, 10, -4 }, { -58609, 10, -4 }, { -52231, 10, -4 }, { -35449, 10, -4 }, { -46084, 10, -4 }, { -29161, 10, -4 }, { -27767, 10, -4 }, { -47323, 10, -4 }, { -4806, 10, -4 }, { 28899, 10, -4 }, { 18418, 10, -4 }, { -95971, 10, -4 }, { -112065, 10, -4 }, { -94018, 10, -4 }, { -109018, 10, -4 }, { -124018, 10, -4 }, { -10129, 10, -4 }, { 13095, 10, -4 }, { -73392, 10, -4 }, { -83392, 10, -4 }, { -70285, 10, -4 }, { -86465, 10, -4 }, { -60769, 10, -4 }, { -99018, 10, -4 }, { -104018, 10, -4 }, { -109018, 10, -4 }, { -114018, 10, -4 }, { -23837, 10, -4 }, { -21741, 10, -4 }, { -25933, 10, -4 }, { -99018, 10, -4 }, { -14059, 10, -4 }, { -33615, 10, -4 }, { 82766, 10, -4 }, { 8067, 10, -3 }, { 92282, 10, -4 }, { 71154, 10, -4 }, { 94378, 10, -4 }, { 69058, 10, -4 }, { 103894, 10, -4 }, { 59542, 10, -4 }, { -12225, 10, -4 }, { 10599, 10, -3 }, { 57446, 10, -4 }, { 115506, 10, -4 }, { 4793, 10, -3 }, { 117602, 10, -4 }, { 45834, 10, -4 }, { -613, 10, -4 }, { 1483, 10, -4 }, { 127118, 10, -4 }, { 36318, 10, -4 }, { 10998, 10, -4 }, { 2261, 10, -3 }, { 24706, 10, -4 }, { -64994, 10, -4 }, { -79546, 10, -4 }, { -68941, 10, -4 }, { -92486, 10, -4 }, { -59917, 10, -4 }, { -54573, 10, -4 }, { -86771, 10, -4 }, { -104018, 10, -4 }, { -2983, 10, -3 }, { -25081, 10, -4 }, { -19738, 10, -4 }, { -43998, 10, -4 }, { -61575, 10, -4 }, { -95918, 10, -4 }, { -32316, 10, -4 }, { -39677, 10, -4 }, { -34915, 10, -4 }, { -15359, 10, -4 }, { -7997, 10, -4 }, { -1276, 10, -3 }, { 81914, 10, -4 }, { 7657, 10, -3 }, { 81522, 10, -4 }, { 86866, 10, -4 }, { 93134, 10, -4 }, { 98478, 10, -4 }, { 70302, 10, -4 }, { 64958, 10, -4 }, { 93526, 10, -4 }, { 88182, 10, -4 }, { 6991, 10, -3 }, { 75254, 10, -4 }, { -58293, 10, -4 }, { -127118, 10, -4 }, { -127118, 10, -4 }, { 104746, 10, -4 }, { 11009, 10, -3 }, { 5869, 10, -3 }, { 53346, 10, -4 }, { 105138, 10, -4 }, { 99794, 10, -4 }, { 58299, 10, -4 }, { 63642, 10, -4 }, { 116358, 10, -4 }, { 121702, 10, -4 }, { 47078, 10, -4 }, { 41734, 10, -4 }, { -27862, 10, -4 }, { -1473, 10, -3 }, { 11675, 10, -3 }, { 111406, 10, -4 }, { -25862, 10, -4 }, { 46687, 10, -4 }, { 5203, 10, -3 }, { 239, 10, -4 }, { 5582, 10, -4 }, { 63, 10, -3 }, { -4713, 10, -4 }, { 129024, 10, -4 }, { 133018, 10, -4 }, { 125212, 10, -4 }, { 23463, 10, -4 }, { 28806, 10, -4 }, { 23854, 10, -4 }, { 18511, 10, -4 }, { 8494, 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, 37, 41, 66, 67, 68, 69, 36, 37, 74 } } } } } }, 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 { 162, 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 34 }, { 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] hexadecanethioate" }, { 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 "hexadecanethioic 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] hexadecanethioate" }, { 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] hexadecanethioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "hexadecanethioic 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/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16- 17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53 ,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29 )44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H 2,38,41,42)(H2,50,51,52)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "MNBKLUUYKPBKDU-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 { 17, 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 { 1005344875, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C37H66N7O17P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 1005942926, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCCCCCCCCCCCCC(=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 "CCCCCCCCCCCCCCCC(=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 { 1005344875, 10, -6 } } }, count { heavy-atom 65, 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 } }