PC-Compounds ::= { { id { id cid 50935341 }, 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 }, element { sn, 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, 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 }, radical { { aid 1, type doublet } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 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, 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, 24, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 4, 5, 6, 28, 92, 28, 7, 34, 35, 8, 36, 37, 9, 38, 39, 10, 40, 41, 11, 42, 43, 12, 44, 45, 17, 46, 47, 18, 48, 49, 19, 50, 51, 14, 15, 52, 53, 16, 54, 55, 20, 56, 57, 21, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 22, 69, 70, 23, 71, 72, 28, 73, 74, 26, 75, 25, 27, 76, 77, 30, 78, 79, 29, 80, 31, 81, 82, 32, 83, 84, 33, 85, 86, 32, 87, 88, 89, 90, 91 }, order { 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, double, 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 } }, stereo { planar { left 23, ltop 21, lbottom 75, right 26, rtop 29, rbottom 80, parity same, type planar }, planar { left 31, ltop 27, lbottom 87, right 32, rtop 29, rbottom 88, parity same, type planar } }, 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 }, conformers { { x { { 53001, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 61661, 10, -4 }, { 4434, 10, -3 }, { 53001, 10, -4 }, { 70321, 10, -4 }, { 3568, 10, -3 }, { 4434, 10, -3 }, { 78982, 10, -4 }, { 2702, 10, -3 }, { 4434, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 87642, 10, -4 }, { 1836, 10, -3 }, { 3568, 10, -3 }, { 3135, 10, -3 }, { 74651, 10, -4 }, { 2269, 10, -3 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 91972, 10, -4 }, { 1403, 10, -3 }, { 91972, 10, -4 }, { 83312, 10, -4 }, { 100632, 10, -4 }, { 100632, 10, -4 }, { 74651, 10, -4 }, { 65646, 10, -4 }, { 57676, 10, -4 }, { 48326, 10, -4 }, { 40355, 10, -4 }, { 55121, 10, -4 }, { 59107, 10, -4 }, { 66336, 10, -4 }, { 74306, 10, -4 }, { 31695, 10, -4 }, { 39666, 10, -4 }, { 4222, 10, -3 }, { 38235, 10, -4 }, { 82967, 10, -4 }, { 74996, 10, -4 }, { 31005, 10, -4 }, { 23035, 10, -4 }, { 46461, 10, -4 }, { 50446, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 84542, 10, -4 }, { 93011, 10, -4 }, { 90742, 10, -4 }, { 1526, 10, -3 }, { 1299, 10, -3 }, { 2146, 10, -3 }, { 3258, 10, -3 }, { 30311, 10, -4 }, { 3878, 10, -3 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 83312, 10, -4 }, { 98078, 10, -4 }, { 94092, 10, -4 }, { 77206, 10, -4 }, { 81191, 10, -4 }, { 97341, 10, -4 }, { 85866, 10, -4 }, { 89851, 10, -4 }, { 89851, 10, -4 }, { 85866, 10, -4 }, { 89417, 10, -4 }, { 85432, 10, -4 }, { 106002, 10, -4 }, { 106002, 10, -4 }, { 77751, 10, -4 }, { 69282, 10, -4 }, { 71551, 10, -4 }, { 0, 10, 0 } }, y { { 35369, 10, -4 }, { 80119, 10, -4 }, { 65119, 10, -4 }, { 40369, 10, -4 }, { 40369, 10, -4 }, { 25369, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 20369, 10, -4 }, { 40369, 10, -4 }, { 40369, 10, -4 }, { 10369, 10, -4 }, { 75119, 10, -4 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 75119, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 5369, 10, -4 }, { 75119, 10, -4 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 75119, 10, -4 }, { 120119, 10, -4 }, { 125119, 10, -4 }, { 80119, 10, -4 }, { 110119, 10, -4 }, { 75119, 10, -4 }, { 90119, 10, -4 }, { 135119, 10, -4 }, { 105119, 10, -4 }, { 95119, 10, -4 }, { 140119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 3062, 10, -3 }, { 3062, 10, -3 }, { 3062, 10, -3 }, { 3062, 10, -3 }, { 26196, 10, -4 }, { 19293, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 70369, 10, -4 }, { 70369, 10, -4 }, { 84868, 10, -4 }, { 84868, 10, -4 }, { 84868, 10, -4 }, { 84868, 10, -4 }, { 70369, 10, -4 }, { 70369, 10, -4 }, { 3, 10, 0 }, { 32269, 10, -4 }, { 40739, 10, -4 }, { 40739, 10, -4 }, { 32269, 10, -4 }, { 3, 10, 0 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 70369, 10, -4 }, { 70369, 10, -4 }, { 84868, 10, -4 }, { 84868, 10, -4 }, { 84868, 10, -4 }, { 84868, 10, -4 }, { 68919, 10, -4 }, { 119042, 10, -4 }, { 125945, 10, -4 }, { 126195, 10, -4 }, { 119293, 10, -4 }, { 77019, 10, -4 }, { 111195, 10, -4 }, { 104293, 10, -4 }, { 95945, 10, -4 }, { 89042, 10, -4 }, { 134042, 10, -4 }, { 140945, 10, -4 }, { 108219, 10, -4 }, { 92019, 10, -4 }, { 145488, 10, -4 }, { 143219, 10, -4 }, { 134749, 10, -4 }, { 77019, 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 { 339, 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 2 }, { 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 1 }, { 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 23 }, { 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 '00000371F07830000000000000008000000000000000000000000000 00000000000000000000001A00000800000800808000020800000200880020D208000000002000 0008080100000800001200010000400004800008000388C8A08000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H32O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13- 14-15-16-17-18(19)20;3*1-3-4-2;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3*1,3-4 H2,2H3;/b7-6-,10-9-;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OBKQNCFGJZVTSE-YLLHCXABSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "571.353709" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H59O2Sn" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "570.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC=CCC=CCCCCCCCC(=O)O.CCCC[Sn](CCCC)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCC[Sn](CCCC)CCCC" }, { 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 { 373, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "571.353709" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }