PC-Compound ::= { id { id cid 54732292 }, 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 }, element { yb, si, si, si, si, o, o, n, n, 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 }, charge { { aid 1, value 3 }, { aid 8, value -1 }, { aid 9, value -1 }, { aid 18, value -1 } } }, bonds { aid1 { 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 9, 30, 31, 8, 36, 37, 8, 34, 35, 9, 32, 33, 16, 28, 17, 29, 12, 14, 18, 13, 15, 18, 16, 20, 17, 21, 19, 38, 19, 39, 22, 23, 40, 24, 41, 25, 42, 26, 43, 27, 44, 26, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53, 54, 76, 77, 78, 73, 74, 75, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 53431, 10, -4 }, { 44771, 10, -4 }, { 56439, 10, -4 }, { 69256, 10, -4 }, { 34771, 10, -4 }, { 75512, 10, -4 }, { 44718, 10, -4 }, { 59859, 10, -4 }, { 44771, 10, -4 }, { 65512, 10, -4 }, { 48191, 10, -4 }, { 75512, 10, -4 }, { 38794, 10, -4 }, { 65512, 10, -4 }, { 48191, 10, -4 }, { 80512, 10, -4 }, { 37057, 10, -4 }, { 56851, 10, -4 }, { 56851, 10, -4 }, { 80512, 10, -4 }, { 31134, 10, -4 }, { 90512, 10, -4 }, { 2766, 10, -3 }, { 90512, 10, -4 }, { 21737, 10, -4 }, { 95512, 10, -4 }, { 2, 10, 0 }, { 80512, 10, -4 }, { 42982, 10, -4 }, { 36111, 10, -4 }, { 44771, 10, -4 }, { 29771, 10, -4 }, { 29772, 10, -4 }, { 70992, 10, -4 }, { 76916, 10, -4 }, { 62867, 10, -4 }, { 53019, 10, -4 }, { 70881, 10, -4 }, { 42822, 10, -4 }, { 56851, 10, -4 }, { 77412, 10, -4 }, { 3221, 10, -3 }, { 93612, 10, -4 }, { 26584, 10, -4 }, { 93612, 10, -4 }, { 16987, 10, -4 }, { 101712, 10, -4 }, { 14174, 10, -4 }, { 75142, 10, -4 }, { 83612, 10, -4 }, { 85881, 10, -4 }, { 36876, 10, -4 }, { 41905, 10, -4 }, { 49088, 10, -4 }, { 24402, 10, -4 }, { 26672, 10, -4 }, { 35141, 10, -4 }, { 35141, 10, -4 }, { 26672, 10, -4 }, { 24402, 10, -4 }, { 77098, 10, -4 }, { 72069, 10, -4 }, { 64887, 10, -4 }, { 72931, 10, -4 }, { 81666, 10, -4 }, { 80902, 10, -4 }, { 67616, 10, -4 }, { 66852, 10, -4 }, { 58117, 10, -4 }, { 58845, 10, -4 }, { 50898, 10, -4 }, { 47192, 10, -4 }, { 50971, 10, -4 }, { 44771, 10, -4 }, { 38571, 10, -4 }, { 39211, 10, -4 }, { 30741, 10, -4 }, { 33011, 10, -4 } }, y { { 8743, 10, -4 }, { 23743, 10, -4 }, { 25801, 10, -4 }, { 19824, 10, -4 }, { 13744, 10, -4 }, { -22974, 10, -4 }, { -2535, 10, -3 }, { 16404, 10, -4 }, { 13743, 10, -4 }, { -5654, 10, -4 }, { -5654, 10, -4 }, { -5654, 10, -4 }, { -9073, 10, -4 }, { -15654, 10, -4 }, { -15654, 10, -4 }, { -14314, 10, -4 }, { -18921, 10, -4 }, { -653, 10, -4 }, { -20654, 10, -4 }, { 3007, 10, -4 }, { -2646, 10, -4 }, { -14314, 10, -4 }, { -22342, 10, -4 }, { 3007, 10, -4 }, { -6066, 10, -4 }, { -5654, 10, -4 }, { -15913, 10, -4 }, { -31634, 10, -4 }, { -35198, 10, -4 }, { 28743, 10, -4 }, { 33743, 10, -4 }, { 5083, 10, -4 }, { 22403, 10, -4 }, { 29672, 10, -4 }, { 13396, 10, -4 }, { 33461, 10, -4 }, { 35198, 10, -4 }, { -18754, 10, -4 }, { -18754, 10, -4 }, { -26854, 10, -4 }, { 8376, 10, -4 }, { 346, 10, -3 }, { -19683, 10, -4 }, { -28447, 10, -4 }, { 8376, 10, -4 }, { -2081, 10, -4 }, { -5654, 10, -4 }, { -18033, 10, -4 }, { -34734, 10, -4 }, { -37004, 10, -4 }, { -28534, 10, -4 }, { -34121, 10, -4 }, { -41304, 10, -4 }, { -36274, 10, -4 }, { 8183, 10, -4 }, { -287, 10, -4 }, { 1983, 10, -4 }, { 25503, 10, -4 }, { 27773, 10, -4 }, { 19303, 10, -4 }, { 28596, 10, -4 }, { 35778, 10, -4 }, { 30749, 10, -4 }, { 8647, 10, -4 }, { 9411, 10, -4 }, { 18146, 10, -4 }, { 29476, 10, -4 }, { 38211, 10, -4 }, { 37446, 10, -4 }, { 37318, 10, -4 }, { 41024, 10, -4 }, { 33077, 10, -4 }, { 33743, 10, -4 }, { 39943, 10, -4 }, { 33743, 10, -4 }, { 34113, 10, -4 }, { 31843, 10, -4 }, { 23374, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 20, 21, 22, 23, 24, 25 }, aid2 { 14, 18, 15, 18, 16, 20, 17, 21, 19, 19, 22, 23, 24, 25, 26, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 458, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07B300C000000000000000000008000000000000000306080 000000000000014000001A10010000000C04809802720680000401800220420000020800202000 0888000608880C262284311A80302024C01108A80780C0A00E0000000000080000000000000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-bis(2-methoxyphenyl)benzene-2-ide;(dimethyl-$l^{3}-silan yl)azanidyl-dimethyl-silicon;ytterbium(3+)" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-bis(2-methoxyphenyl)benzene-2-ide;(dimethyl-$l^{3}-silan yl)azanidyl-dimethylsilicon;ytterbium(3+)" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-bis(2-methoxyphenyl)benzene-2-ide;(dimethyl-$l^{3}-silan yl)azanidyl-dimethylsilicon;ytterbium(3+)" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-bis(2-methoxyphenyl)benzene-2-ide;(dimethyl-$l^{3}-silan yl)azanidyl-dimethyl-silicon;ytterbium(3+)" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-bis(2-methoxyphenyl)benzene-2-ide;(dimethyl-$l^{3}-silan yl)azanidyl-dimethyl-silicon;ytterbium(3+)" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H17O2.2C4H12NSi2.Yb/c1-21-19-12-5-3-10-17(19)15- 8-7-9-16(14-15)18-11-4-6-13-20(18)22-2;2*1-6(2)5-7(3)4;/h3-13H,1-2H3;2*1-4H3;/ q3*-1;+3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "KSMWLFRLLRVVKC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 723163372, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C28H41N2O2Si4Yb" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 72303334, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC=CC=C1C2=[C-]C(=CC=C2)C3=CC=CC=C3OC.C[Si](C)[N-][Si]( C)C.C[Si](C)[N-][Si](C)C.[Yb+3]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC=CC=C1C2=[C-]C(=CC=C2)C3=CC=CC=C3OC.C[Si](C)[N-][Si]( C)C.C[Si](C)[N-][Si](C)C.[Yb+3]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 205, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 723163372, 10, -6 } } }, count { heavy-atom 37, 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 4, tautomers 1 } }