PC-Compounds ::= { { id { id cid 70488907 }, 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 }, element { sn, cl, cl, p, 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 }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 4, 4, 4, 4, 5, 5, 5, 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, 21, 21, 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, 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 }, aid2 { 2, 3, 5, 6, 7, 23, 24, 25, 26, 8, 9, 49, 10, 11, 50, 12, 13, 51, 14, 52, 53, 15, 54, 55, 16, 56, 57, 17, 58, 59, 18, 60, 61, 19, 62, 63, 20, 64, 65, 20, 66, 67, 21, 68, 69, 21, 70, 71, 22, 72, 73, 22, 74, 75, 76, 77, 78, 79, 80, 81, 27, 82, 83, 28, 84, 85, 29, 86, 87, 30, 88, 89, 31, 90, 91, 32, 92, 93, 33, 94, 95, 34, 96, 97, 35, 98, 99, 37, 100, 101, 38, 102, 103, 39, 104, 105, 36, 106, 107, 40, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 41, 119, 120, 42, 121, 122, 43, 123, 124, 44, 125, 126, 45, 127, 128, 46, 129, 130, 47, 131, 132, 48, 133, 134, 135, 136, 137 }, order { 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, 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 }, conformers { { x { { 8094, 10, -3 }, { 9045, 10, -3 }, { 71429, 10, -4 }, { 4001, 10, -3 }, { 8094, 10, -3 }, { 8923, 10, -3 }, { 75062, 10, -4 }, { 7228, 10, -3 }, { 896, 10, -2 }, { 98218, 10, -4 }, { 88533, 10, -4 }, { 79129, 10, -4 }, { 65117, 10, -4 }, { 7228, 10, -3 }, { 896, 10, -2 }, { 106509, 10, -4 }, { 96823, 10, -4 }, { 73252, 10, -4 }, { 59239, 10, -4 }, { 8094, 10, -3 }, { 105811, 10, -4 }, { 63306, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 3501, 10, -3 }, { 4501, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3501, 10, -3 }, { 4501, 10, -3 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 109292, 10, -4 }, { 117953, 10, -4 }, { 126613, 10, -4 }, { 135273, 10, -4 }, { 143933, 10, -4 }, { 152594, 10, -4 }, { 161254, 10, -4 }, { 86309, 10, -4 }, { 83658, 10, -4 }, { 7254, 10, -3 }, { 70159, 10, -4 }, { 66174, 10, -4 }, { 95706, 10, -4 }, { 91721, 10, -4 }, { 94574, 10, -4 }, { 102525, 10, -4 }, { 86011, 10, -4 }, { 82517, 10, -4 }, { 84269, 10, -4 }, { 83436, 10, -4 }, { 59544, 10, -4 }, { 66826, 10, -4 }, { 66174, 10, -4 }, { 70159, 10, -4 }, { 91721, 10, -4 }, { 95706, 10, -4 }, { 10903, 10, -3 }, { 112524, 10, -4 }, { 100467, 10, -4 }, { 92516, 10, -4 }, { 78824, 10, -4 }, { 71543, 10, -4 }, { 54099, 10, -4 }, { 54932, 10, -4 }, { 76955, 10, -4 }, { 84925, 10, -4 }, { 111977, 10, -4 }, { 10752, 10, -3 }, { 63739, 10, -4 }, { 5729, 10, -3 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 30261, 10, -4 }, { 30261, 10, -4 }, { 4976, 10, -3 }, { 4976, 10, -3 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 4476, 10, -3 }, { 4476, 10, -3 }, { 35261, 10, -4 }, { 35261, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 30261, 10, -4 }, { 30261, 10, -4 }, { 4976, 10, -3 }, { 4976, 10, -3 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 4538, 10, -3 }, { 4311, 10, -3 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 3691, 10, -3 }, { 4538, 10, -3 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 122628, 10, -4 }, { 130598, 10, -4 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 139948, 10, -4 }, { 147919, 10, -4 }, { 156579, 10, -4 }, { 148608, 10, -4 }, { 158154, 10, -4 }, { 166623, 10, -4 }, { 164354, 10, -4 } }, y { { 3475, 10, -3 }, { 31659, 10, -4 }, { 31659, 10, -4 }, { 126035, 10, -4 }, { 2475, 10, -3 }, { 40341, 10, -4 }, { 4284, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 35958, 10, -4 }, { 50317, 10, -4 }, { 51975, 10, -4 }, { 41794, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 4155, 10, -3 }, { 55909, 10, -4 }, { 60065, 10, -4 }, { 49884, 10, -4 }, { 4749, 10, -4 }, { 51525, 10, -4 }, { 5902, 10, -3 }, { 131035, 10, -4 }, { 121035, 10, -4 }, { 134696, 10, -4 }, { 117375, 10, -4 }, { 126035, 10, -4 }, { 126035, 10, -4 }, { 143356, 10, -4 }, { 108715, 10, -4 }, { 131035, 10, -4 }, { 121035, 10, -4 }, { 152016, 10, -4 }, { 100055, 10, -4 }, { 126035, 10, -4 }, { 131035, 10, -4 }, { 126035, 10, -4 }, { 160676, 10, -4 }, { 91394, 10, -4 }, { 126035, 10, -4 }, { 131035, 10, -4 }, { 126035, 10, -4 }, { 131035, 10, -4 }, { 126035, 10, -4 }, { 131035, 10, -4 }, { 126035, 10, -4 }, { 131035, 10, -4 }, { 126035, 10, -4 }, { 27849, 10, -4 }, { 43059, 10, -4 }, { 37176, 10, -4 }, { 25576, 10, -4 }, { 18673, 10, -4 }, { 18673, 10, -4 }, { 25576, 10, -4 }, { 30942, 10, -4 }, { 31498, 10, -4 }, { 55981, 10, -4 }, { 48817, 10, -4 }, { 48508, 10, -4 }, { 56435, 10, -4 }, { 39076, 10, -4 }, { 35834, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 35886, 10, -4 }, { 4305, 10, -3 }, { 60925, 10, -4 }, { 60369, 10, -4 }, { 62783, 10, -4 }, { 66025, 10, -4 }, { 53351, 10, -4 }, { 45425, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 50877, 10, -4 }, { 57485, 10, -4 }, { 65205, 10, -4 }, { 6052, 10, -3 }, { 135785, 10, -4 }, { 135785, 10, -4 }, { 116286, 10, -4 }, { 116286, 10, -4 }, { 138681, 10, -4 }, { 13071, 10, -3 }, { 11339, 10, -3 }, { 121361, 10, -4 }, { 121286, 10, -4 }, { 121286, 10, -4 }, { 130785, 10, -4 }, { 130785, 10, -4 }, { 139371, 10, -4 }, { 147341, 10, -4 }, { 1127, 10, -2 }, { 10473, 10, -3 }, { 135785, 10, -4 }, { 135785, 10, -4 }, { 116286, 10, -4 }, { 116286, 10, -4 }, { 156002, 10, -4 }, { 148031, 10, -4 }, { 96069, 10, -4 }, { 10404, 10, -3 }, { 121286, 10, -4 }, { 121286, 10, -4 }, { 135785, 10, -4 }, { 135785, 10, -4 }, { 131405, 10, -4 }, { 129135, 10, -4 }, { 120666, 10, -4 }, { 157576, 10, -4 }, { 166046, 10, -4 }, { 163776, 10, -4 }, { 94494, 10, -4 }, { 86025, 10, -4 }, { 88294, 10, -4 }, { 121286, 10, -4 }, { 121286, 10, -4 }, { 135785, 10, -4 }, { 135785, 10, -4 }, { 121286, 10, -4 }, { 121286, 10, -4 }, { 135785, 10, -4 }, { 135785, 10, -4 }, { 121286, 10, -4 }, { 121286, 10, -4 }, { 135785, 10, -4 }, { 135785, 10, -4 }, { 121286, 10, -4 }, { 121286, 10, -4 }, { 135785, 10, -4 }, { 135785, 10, -4 }, { 120666, 10, -4 }, { 122935, 10, -4 }, { 131405, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 536, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 25 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07C00020600000000008000000000000000000000003060 C00000000000000000000018080000000008008800000200000000200000000000000000000000 000000000000000000020000000000000000000000010080800000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichloro(tricyclohexyl)stannanuide;tributyl(tetradecyl)pho sphonium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichloro(tricyclohexyl)stannanuide;tributyl(tetradecyl)pho sphonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichloro(tricyclohexyl)stannanuide;tributyl(tetradecyl)pho sphanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichloro(tricyclohexyl)stannanuide;tributyl(tetradecyl)pho sphanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(chloranyl)-tricyclohexyl-stannanuide;tributyl(tetradec yl)phosphanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichloro(tricyclohexyl)stannanuide;tributyl(myristyl)phosp honium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H56P.3C6H11.2ClH.Sn/c1-5-9-13-14-15-16-17-18-1 9-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4;3*1-2-4-6-5-3-1;;;/h5-26H2,1-4H 3;3*1H,2-6H2;2*1H;/q+1;;;;;;+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KAXHJJWCPYOART-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "838.510098" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C44H89Cl2PSn" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "838.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.C1CCC(CC1)[Sn-](C2CCCCC 2)(C3CCCCC3)(Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.C1CCC(CC1)[Sn-](C2CCCCC 2)(C3CCCCC3)(Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "838.510098" } }, count { heavy-atom 48, 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 } } }