PC-Compounds ::= { { id { id cid 73822966 }, 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 }, element { sn, sn, 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 }, radical { { aid 1, type doublet }, { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 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, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 3, 4, 5, 15, 16, 17, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 18, 48, 49, 19, 50, 51, 20, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, 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 } }, 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 }, conformers { { x { { 4001, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 60431, 10, -4 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 2825, 10, -3 }, { 25981, 10, -4 }, { 3445, 10, -3 } }, y { { 35369, 10, -4 }, { 85488, 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 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 5369, 10, -4 }, { 90488, 10, -4 }, { 90488, 10, -4 }, { 75488, 10, -4 }, { 85488, 10, -4 }, { 85488, 10, -4 }, { 70488, 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 }, { 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 }, { 95238, 10, -4 }, { 95238, 10, -4 }, { 95238, 10, -4 }, { 95238, 10, -4 }, { 69662, 10, -4 }, { 76565, 10, -4 }, { 80119, 10, -4 }, { 82388, 10, -4 }, { 90858, 10, -4 }, { 90858, 10, -4 }, { 82388, 10, -4 }, { 80119, 10, -4 }, { 75858, 10, -4 }, { 67388, 10, -4 }, { 65119, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 978, 10, -1 } }, { 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 0 }, { 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 12 }, { 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 '00000371F07800000000000000008000000000000000000000000000 000000000000000000000018000000000008008000000200000000000000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 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/3C4H9.3C2H5.2Sn/c3*1-3-4-2;3*1-2;;/h3*1,3-4H2,2H3 ;3*1H2,2H3;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YXHMWQNEWGQQCT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.13246" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H42Sn2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[Sn](CCCC)CCCC.CC[Sn](CC)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[Sn](CCCC)CCCC.CC[Sn](CC)CC" }, { 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 "498.13306" } }, count { heavy-atom 20, 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 } } }