PC-Compounds ::= { { id { id cid 56950394 }, 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, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152 }, element { s, p, o, o, o, 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, 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, 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 }, charge { { aid 2, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 50, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54 }, aid2 { 3, 4, 5, 55, 6, 7, 8, 9, 10, 56, 57, 11, 58, 59, 12, 60, 61, 13, 62, 63, 14, 64, 65, 15, 66, 67, 16, 68, 69, 17, 70, 71, 18, 72, 73, 19, 74, 75, 20, 76, 77, 21, 78, 79, 22, 80, 81, 23, 82, 83, 24, 84, 85, 25, 86, 87, 26, 88, 89, 28, 90, 91, 29, 92, 93, 30, 94, 95, 27, 96, 97, 31, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 32, 109, 110, 33, 111, 112, 34, 113, 114, 35, 115, 116, 36, 117, 118, 37, 119, 120, 121, 122, 123, 39, 40, 124, 125, 41, 126, 127, 42, 128, 129, 43, 130, 131, 44, 132, 133, 45, 134, 135, 46, 136, 137, 47, 138, 139, 48, 140, 141, 49, 142, 143, 50, 144, 145, 51, 52, 146, 147, 148, 53, 149, 54, 150, 55, 151, 55, 152 }, order { single, double, 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, 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, double, single, single, single, single, single, single, double, single, double, single, single, single } }, 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, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152 }, conformers { { x { { 113623, 10, -4 }, { 57331, 10, -4 }, { 113623, 10, -4 }, { 123623, 10, -4 }, { 103623, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 52331, 10, -4 }, { 62331, 10, -4 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 3135, 10, -3 }, { 52331, 10, -4 }, { 62331, 10, -4 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 100632, 10, -4 }, { 1403, 10, -3 }, { 52331, 10, -4 }, { 62331, 10, -4 }, { 109292, 10, -4 }, { 117953, 10, -4 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 126613, 10, -4 }, { 135273, 10, -4 }, { 143933, 10, -4 }, { 152594, 10, -4 }, { 161254, 10, -4 }, { 169914, 10, -4 }, { 178574, 10, -4 }, { 87642, 10, -4 }, { 96302, 10, -4 }, { 87642, 10, -4 }, { 96302, 10, -4 }, { 78982, 10, -4 }, { 104962, 10, -4 }, { 78982, 10, -4 }, { 104962, 10, -4 }, { 70321, 10, -4 }, { 113623, 10, -4 }, { 70321, 10, -4 }, { 113623, 10, -4 }, { 61661, 10, -4 }, { 104962, 10, -4 }, { 122283, 10, -4 }, { 104962, 10, -4 }, { 122283, 10, -4 }, { 113623, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 47581, 10, -4 }, { 47581, 10, -4 }, { 6708, 10, -3 }, { 6708, 10, -3 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 6208, 10, -3 }, { 6208, 10, -3 }, { 52581, 10, -4 }, { 52581, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 47581, 10, -4 }, { 47581, 10, -4 }, { 6708, 10, -3 }, { 6708, 10, -3 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 6208, 10, -3 }, { 6208, 10, -3 }, { 52581, 10, -4 }, { 52581, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 47581, 10, -4 }, { 47581, 10, -4 }, { 6708, 10, -3 }, { 6708, 10, -3 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 627, 10, -2 }, { 60431, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 122628, 10, -4 }, { 130598, 10, -4 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 139948, 10, -4 }, { 147919, 10, -4 }, { 156579, 10, -4 }, { 148608, 10, -4 }, { 157269, 10, -4 }, { 165239, 10, -4 }, { 173899, 10, -4 }, { 165929, 10, -4 }, { 175474, 10, -4 }, { 183944, 10, -4 }, { 181674, 10, -4 }, { 85521, 10, -4 }, { 81536, 10, -4 }, { 98422, 10, -4 }, { 102408, 10, -4 }, { 89762, 10, -4 }, { 93748, 10, -4 }, { 94182, 10, -4 }, { 90196, 10, -4 }, { 76861, 10, -4 }, { 72876, 10, -4 }, { 107083, 10, -4 }, { 111068, 10, -4 }, { 81102, 10, -4 }, { 85087, 10, -4 }, { 102842, 10, -4 }, { 98856, 10, -4 }, { 68201, 10, -4 }, { 64216, 10, -4 }, { 115743, 10, -4 }, { 119728, 10, -4 }, { 72442, 10, -4 }, { 76427, 10, -4 }, { 58561, 10, -4 }, { 56292, 10, -4 }, { 64761, 10, -4 }, { 99593, 10, -4 }, { 127652, 10, -4 }, { 99593, 10, -4 }, { 127652, 10, -4 } }, y { { 125369, 10, -4 }, { 2127, 10, -2 }, { 135369, 10, -4 }, { 125369, 10, -4 }, { 125369, 10, -4 }, { 2177, 10, -2 }, { 2077, 10, -2 }, { 22136, 10, -3 }, { 20404, 10, -3 }, { 2127, 10, -2 }, { 2127, 10, -2 }, { 230021, 10, -4 }, { 19538, 10, -3 }, { 2177, 10, -2 }, { 2077, 10, -2 }, { 238681, 10, -4 }, { 186719, 10, -4 }, { 2127, 10, -2 }, { 2127, 10, -2 }, { 247341, 10, -4 }, { 178059, 10, -4 }, { 2177, 10, -2 }, { 2077, 10, -2 }, { 256002, 10, -4 }, { 169399, 10, -4 }, { 2127, 10, -2 }, { 2177, 10, -2 }, { 2127, 10, -2 }, { 264662, 10, -4 }, { 160739, 10, -4 }, { 2127, 10, -2 }, { 2177, 10, -2 }, { 2127, 10, -2 }, { 2177, 10, -2 }, { 2127, 10, -2 }, { 2177, 10, -2 }, { 2127, 10, -2 }, { 50369, 10, -4 }, { 55369, 10, -4 }, { 40369, 10, -4 }, { 65369, 10, -4 }, { 35369, 10, -4 }, { 70369, 10, -4 }, { 25369, 10, -4 }, { 80369, 10, -4 }, { 20369, 10, -4 }, { 85369, 10, -4 }, { 10369, 10, -4 }, { 95369, 10, -4 }, { 5369, 10, -4 }, { 100369, 10, -4 }, { 100369, 10, -4 }, { 110369, 10, -4 }, { 110369, 10, -4 }, { 115369, 10, -4 }, { 22245, 10, -3 }, { 22245, 10, -3 }, { 202951, 10, -4 }, { 202951, 10, -4 }, { 225346, 10, -4 }, { 217375, 10, -4 }, { 200055, 10, -4 }, { 208025, 10, -4 }, { 207951, 10, -4 }, { 207951, 10, -4 }, { 21745, 10, -3 }, { 21745, 10, -3 }, { 226035, 10, -4 }, { 234006, 10, -4 }, { 199365, 10, -4 }, { 191394, 10, -4 }, { 22245, 10, -3 }, { 22245, 10, -3 }, { 202951, 10, -4 }, { 202951, 10, -4 }, { 242666, 10, -4 }, { 234696, 10, -4 }, { 182734, 10, -4 }, { 190705, 10, -4 }, { 207951, 10, -4 }, { 207951, 10, -4 }, { 21745, 10, -3 }, { 21745, 10, -3 }, { 243356, 10, -4 }, { 251327, 10, -4 }, { 182045, 10, -4 }, { 174074, 10, -4 }, { 22245, 10, -3 }, { 22245, 10, -3 }, { 202951, 10, -4 }, { 202951, 10, -4 }, { 259987, 10, -4 }, { 252016, 10, -4 }, { 165414, 10, -4 }, { 173384, 10, -4 }, { 207951, 10, -4 }, { 207951, 10, -4 }, { 22245, 10, -3 }, { 22245, 10, -3 }, { 21807, 10, -3 }, { 2158, 10, -2 }, { 207331, 10, -4 }, { 261562, 10, -4 }, { 270031, 10, -4 }, { 267762, 10, -4 }, { 163839, 10, -4 }, { 155369, 10, -4 }, { 157639, 10, -4 }, { 207951, 10, -4 }, { 207951, 10, -4 }, { 22245, 10, -3 }, { 22245, 10, -3 }, { 207951, 10, -4 }, { 207951, 10, -4 }, { 22245, 10, -3 }, { 22245, 10, -3 }, { 207951, 10, -4 }, { 207951, 10, -4 }, { 22245, 10, -3 }, { 22245, 10, -3 }, { 207331, 10, -4 }, { 2096, 10, -2 }, { 21807, 10, -3 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 71196, 10, -4 }, { 64293, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 86195, 10, -4 }, { 79293, 10, -4 }, { 26196, 10, -4 }, { 19293, 10, -4 }, { 79543, 10, -4 }, { 86446, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 97269, 10, -4 }, { 97269, 10, -4 }, { 113469, 10, -4 }, { 113469, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 49, 49, 51, 52, 53, 54 }, aid2 { 51, 52, 53, 54, 55, 55 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 657, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 39 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07C30024000000000000000000000000000000000003000 0000000000000001000000180C000000000C008858003201800000228002204200704200402000 000888180000880820228011108020002080000888070080C00E10000000000000002000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphonium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-laurylbesylate;trihexyl(myristyl)phosphonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H68P.C18H30O3S/c1-5-9-13-17-18-19-20-21-22-23- 24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-5-6-7-8-9- 10-11-12-17-13-15-18(16-14-17)22(19,20)21/h5-32H2,1-4H3;13-16H,2-12H2,1H3,(H,1 9,20,21)/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QYVUEKOYAAABON-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "808.68960512" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C50H97O3PS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "809.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCC1=CC =C(C=C1)S(=O)(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCC1=CC =C(C=C1)S(=O)(=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 656, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "808.68960512" } }, count { heavy-atom 55, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }