PC-Compounds ::= { { id { id cid 6327054 }, 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 }, element { sn, o, 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 }, radical { { aid 1, type doublet } } }, bonds { aid1 { 1, 1, 1, 1, 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, 19, 19, 20, 20 }, aid2 { 2, 3, 4, 5, 36, 37, 6, 7, 21, 8, 9, 22, 10, 11, 23, 12, 24, 25, 13, 26, 27, 14, 28, 29, 15, 30, 31, 16, 32, 33, 17, 34, 35, 18, 38, 39, 18, 40, 41, 19, 42, 43, 19, 44, 45, 20, 46, 47, 20, 48, 49, 50, 51, 52, 53, 54, 55 }, order { complex, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 34749, 10, -4 }, { 24749, 10, -4 }, { 29749, 10, -4 }, { 44749, 10, -4 }, { 33013, 10, -4 }, { 21089, 10, -4 }, { 38409, 10, -4 }, { 49749, 10, -4 }, { 49749, 10, -4 }, { 23616, 10, -4 }, { 40673, 10, -4 }, { 21089, 10, -4 }, { 38409, 10, -4 }, { 59749, 10, -4 }, { 59749, 10, -4 }, { 21879, 10, -4 }, { 38937, 10, -4 }, { 29749, 10, -4 }, { 64749, 10, -4 }, { 2954, 10, -3 }, { 25365, 10, -4 }, { 41649, 10, -4 }, { 28263, 10, -4 }, { 18968, 10, -4 }, { 14983, 10, -4 }, { 44515, 10, -4 }, { 4053, 10, -3 }, { 43923, 10, -4 }, { 50826, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 17416, 10, -4 }, { 2254, 10, -3 }, { 43773, 10, -4 }, { 46499, 10, -4 }, { 21649, 10, -4 }, { 2, 10, 0 }, { 14983, 10, -4 }, { 18968, 10, -4 }, { 4053, 10, -3 }, { 44515, 10, -4 }, { 58672, 10, -4 }, { 65575, 10, -4 }, { 65575, 10, -4 }, { 58672, 10, -4 }, { 18779, 10, -4 }, { 16053, 10, -4 }, { 45137, 10, -4 }, { 40013, 10, -4 }, { 25764, 10, -4 }, { 33734, 10, -4 }, { 69499, 10, -4 }, { 69499, 10, -4 }, { 3264, 10, -3 }, { 2479, 10, -3 } }, y { { -442, 10, -4 }, { -442, 10, -4 }, { -9102, 10, -4 }, { -442, 10, -4 }, { 9406, 10, -4 }, { -14102, 10, -4 }, { -14102, 10, -4 }, { -9102, 10, -4 }, { 8218, 10, -4 }, { 12827, 10, -4 }, { 15834, 10, -4 }, { -24102, 10, -4 }, { -24102, 10, -4 }, { -9102, 10, -4 }, { 8218, 10, -4 }, { 22674, 10, -4 }, { 25682, 10, -4 }, { -29102, 10, -4 }, { -442, 10, -4 }, { 29102, 10, -4 }, { -4718, 10, -4 }, { -5811, 10, -4 }, { 5421, 10, -4 }, { -8276, 10, -4 }, { -15179, 10, -4 }, { -15179, 10, -4 }, { -8276, 10, -4 }, { -11223, 10, -4 }, { -15208, 10, -4 }, { 14324, 10, -4 }, { 10339, 10, -4 }, { 12827, 10, -4 }, { 6721, 10, -4 }, { 10465, 10, -4 }, { 17954, 10, -4 }, { 4927, 10, -4 }, { -4426, 10, -4 }, { -23026, 10, -4 }, { -29928, 10, -4 }, { -29928, 10, -4 }, { -23026, 10, -4 }, { -15208, 10, -4 }, { -11223, 10, -4 }, { 10339, 10, -4 }, { 14324, 10, -4 }, { 28044, 10, -4 }, { 20553, 10, -4 }, { 25682, 10, -4 }, { 31788, 10, -4 }, { -33852, 10, -4 }, { -33852, 10, -4 }, { -4427, 10, -4 }, { 3543, 10, -4 }, { 34472, 10, -4 }, { 33088, 10, -4 } } } } } }, 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 { 207, 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 1 }, { 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 1 }, { 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 3 }, { 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 '00000371F07820000000000000008000000000000000000000003060 C00000000000000000000018000008000008008000000000000000000000000000000000000000 000000000000000000020000000000000000000000010000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UGCNRZFAUBJVPT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "387.170993" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H35OSn" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.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 { 1, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "387.170993" } }, 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 } } }