PC-Compounds ::= { { id { id cid 20196091 }, 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 }, element { sn, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 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 }, aid2 { 3, 4, 5, 6, 3, 7, 8, 9, 10, 11, 22, 12, 13, 23, 14, 15, 24, 16, 17, 25, 18, 19, 26, 20, 21, 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 }, 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 } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3232, 10, -3 }, { 3232, 10, -3 }, { 63301, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2232, 10, -3 }, { 22321, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 69641, 10, -4 }, { 54641, 10, -4 }, { 4464, 10, -3 }, { 2866, 10, -3 }, { 2922, 10, -3 }, { 3852, 10, -3 }, { 68671, 10, -4 }, { 62741, 10, -4 }, { 44272, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 2232, 10, -3 }, { 1612, 10, -3 }, { 2232, 10, -3 }, { 2232, 10, -3 }, { 16121, 10, -4 }, { 22322, 10, -4 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 4269, 10, -3 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 69641, 10, -4 }, { 75841, 10, -4 }, { 69641, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 39271, 10, -4 }, { 4154, 10, -3 }, { 50009, 10, -4 } }, y { { -0, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 866, 10, -3 }, { -866, 10, -3 }, { -5, 10, -1 }, { 866, 10, -3 }, { -866, 10, -3 }, { -0, 10, 0 }, { -15, 10, -1 }, { 1732, 10, -3 }, { 866, 10, -3 }, { -8661, 10, -4 }, { -1732, 10, -3 }, { -0, 10, 0 }, { -15, 10, -1 }, { 1732, 10, -3 }, { 866, 10, -3 }, { -1732, 10, -3 }, { -1732, 10, -3 }, { 12, 10, -2 }, { 3291, 10, -4 }, { -866, 10, -3 }, { -81, 10, -2 }, { 3291, 10, -4 }, { -556, 10, -3 }, { 5369, 10, -4 }, { 31, 10, -2 }, { -5369, 10, -4 }, { -15, 10, -1 }, { -212, 10, -2 }, { -15, 10, -1 }, { 1422, 10, -3 }, { 2269, 10, -3 }, { 2042, 10, -3 }, { 1486, 10, -3 }, { 866, 10, -3 }, { 246, 10, -3 }, { -2461, 10, -4 }, { -8662, 10, -4 }, { -14861, 10, -4 }, { -2042, 10, -3 }, { -2269, 10, -3 }, { -1422, 10, -3 }, { -5369, 10, -4 }, { 31, 10, -2 }, { 5369, 10, -4 }, { -15, 10, -1 }, { -212, 10, -2 }, { -15, 10, -1 }, { 2042, 10, -3 }, { 2269, 10, -3 }, { 1422, 10, -3 }, { 246, 10, -3 }, { 866, 10, -3 }, { 1486, 10, -3 }, { -2042, 10, -3 }, { -2269, 10, -3 }, { -1422, 10, -3 }, { -1422, 10, -3 }, { -22689, 10, -4 }, { -2042, 10, -3 } } } } } }, 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 { 233, 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 0 }, { 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 8 }, { 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 '00000371F07820000000000000008000000000000000000000000000 000000000000000000000018000000000008008000000200000000000000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "triisopropyl(triisopropylstannyloxy)stannane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tri(propan-2-yl)-tri(propan-2-yl)stannyloxystannane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tri(propan-2-yl)-tri(propan-2-yl)stannyloxystannane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tri(propan-2-yl)-tri(propan-2-yl)stannyloxystannane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tri(propan-2-yl)-tri(propan-2-yl)stannyloxy-stannane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "triisopropyl(triisopropylstannyloxy)stannane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/6C3H7.O.2Sn/c6*1-3-2;;;/h6*3H,1-2H3;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZRYDJIIZRCZNIQ-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 "512.12738" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H42OSn2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "511.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)[Sn](C(C)C)(C(C)C)O[Sn](C(C)C)(C(C)C)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)[Sn](C(C)C)(C(C)C)O[Sn](C(C)C)(C(C)C)C(C)C" }, { 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 { 92, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "514.12797" } }, count { heavy-atom 21, 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 1, tautomers -1 } } }