PC-Compounds ::= { { id { id cid 73822975 }, 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 }, element { sn, sn, sn, 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 }, radical { { aid 1, type doublet }, { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 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, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 4, 5, 6, 7, 8, 9, 22, 23, 10, 11, 24, 12, 13, 25, 14, 15, 26, 16, 17, 27, 18, 19, 28, 20, 21, 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 }, 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 } }, 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 }, conformers { { x { { 70749, 10, -4 }, { 70749, 10, -4 }, { 1403, 10, -3 }, { 79409, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 53429, 10, -4 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 53429, 10, -4 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 79409, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 7404, 10, -3 }, { 5672, 10, -3 }, { 76118, 10, -4 }, { 8497, 10, -3 }, { 93439, 10, -4 }, { 9117, 10, -3 }, { 85609, 10, -4 }, { 79409, 10, -4 }, { 73209, 10, -4 }, { 50329, 10, -4 }, { 48059, 10, -4 }, { 56529, 10, -4 }, { 68289, 10, -4 }, { 62089, 10, -4 }, { 55889, 10, -4 }, { 58989, 10, -4 }, { 5672, 10, -3 }, { 65189, 10, -4 }, { 76309, 10, -4 }, { 84779, 10, -4 }, { 82509, 10, -4 }, { 8497, 10, -3 }, { 93439, 10, -4 }, { 9117, 10, -3 }, { 85609, 10, -4 }, { 79409, 10, -4 }, { 73209, 10, -4 }, { 50329, 10, -4 }, { 48059, 10, -4 }, { 56529, 10, -4 }, { 68289, 10, -4 }, { 62089, 10, -4 }, { 55889, 10, -4 }, { 58989, 10, -4 }, { 5672, 10, -3 }, { 65189, 10, -4 }, { 76309, 10, -4 }, { 84779, 10, -4 }, { 82509, 10, -4 }, { 2579, 10, -3 }, { 28059, 10, -4 }, { 1959, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 } }, y { { 20369, 10, -4 }, { 81939, 10, -4 }, { 46569, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 10369, 10, -4 }, { 86939, 10, -4 }, { 86939, 10, -4 }, { 71939, 10, -4 }, { 20369, 10, -4 }, { 35369, 10, -4 }, { 20369, 10, -4 }, { 35369, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 81939, 10, -4 }, { 96939, 10, -4 }, { 81939, 10, -4 }, { 96939, 10, -4 }, { 66939, 10, -4 }, { 66939, 10, -4 }, { 51569, 10, -4 }, { 51569, 10, -4 }, { 19169, 10, -4 }, { 19169, 10, -4 }, { 4169, 10, -4 }, { 90039, 10, -4 }, { 90039, 10, -4 }, { 75039, 10, -4 }, { 15, 10, -1 }, { 17269, 10, -4 }, { 25739, 10, -4 }, { 35369, 10, -4 }, { 41569, 10, -4 }, { 35369, 10, -4 }, { 25739, 10, -4 }, { 17269, 10, -4 }, { 15, 10, -1 }, { 35369, 10, -4 }, { 41569, 10, -4 }, { 35369, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 76569, 10, -4 }, { 78839, 10, -4 }, { 87308, 10, -4 }, { 96939, 10, -4 }, { 103139, 10, -4 }, { 96939, 10, -4 }, { 87308, 10, -4 }, { 78839, 10, -4 }, { 76569, 10, -4 }, { 96939, 10, -4 }, { 103139, 10, -4 }, { 96939, 10, -4 }, { 72308, 10, -4 }, { 63839, 10, -4 }, { 61569, 10, -4 }, { 61569, 10, -4 }, { 63839, 10, -4 }, { 72308, 10, -4 }, { 462, 10, -2 }, { 54669, 10, -4 }, { 56939, 10, -4 }, { 56939, 10, -4 }, { 54669, 10, -4 }, { 462, 10, -2 } } } } } }, 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 { 685, 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 6 }, { 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/6C3H7.2CH3.3Sn/c6*1-3-2;;;;;/h6*3H,1-2H3;2*1H3;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JXPQLXRVOKZDRA-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 "646.08161" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H48Sn3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "644.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)[Sn](C(C)C)C(C)C.CC(C)[Sn](C(C)C)C(C)C.C[Sn]C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)[Sn](C(C)C)C(C)C.CC(C)[Sn](C(C)C)C(C)C.C[Sn]C" }, { 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 "648.08221" } }, count { heavy-atom 23, 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 3, tautomers -1 } } }