PC-Compounds ::= { { id { id cid 70363680 }, 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 }, element { si, o, o, o, o, o, o, 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, h, h }, radical { { aid 1, type quartet } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 8, 12, 9, 40, 11, 16, 10, 41, 13, 53, 16, 9, 11, 32, 10, 33, 12, 34, 13, 35, 36, 37, 38, 39, 15, 17, 42, 43, 16, 44, 18, 45, 46, 19, 47, 48, 20, 49, 50, 25, 51, 52, 22, 23, 54, 55, 24, 56, 57, 27, 58, 59, 26, 60, 61, 28, 62, 63, 29, 64, 65, 30, 66, 67, 29, 68, 69, 31, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 12, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 8, bottom 13, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 44, parity any, type tetrahedral }, planar { left 28, ltop 25, lbottom 68, right 29, rtop 26, rbottom 69, parity same, type planar } }, 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 }, conformers { { x { { 68189, 10, -4 }, { 50298, 10, -4 }, { 24608, 10, -4 }, { 50868, 10, -4 }, { 3133, 10, -3 }, { 33548, 10, -4 }, { 42208, 10, -4 }, { 42208, 10, -4 }, { 34118, 10, -4 }, { 37208, 10, -4 }, { 42208, 10, -4 }, { 47208, 10, -4 }, { 33548, 10, -4 }, { 59529, 10, -4 }, { 59529, 10, -4 }, { 50868, 10, -4 }, { 68189, 10, -4 }, { 68189, 10, -4 }, { 76849, 10, -4 }, { 76849, 10, -4 }, { 128811, 10, -4 }, { 120151, 10, -4 }, { 137471, 10, -4 }, { 11149, 10, -3 }, { 8551, 10, -3 }, { 10283, 10, -3 }, { 146131, 10, -4 }, { 8551, 10, -3 }, { 9417, 10, -3 }, { 154792, 10, -4 }, { 163452, 10, -4 }, { 49782, 10, -4 }, { 33148, 10, -4 }, { 31085, 10, -4 }, { 42208, 10, -4 }, { 4656, 10, -3 }, { 53273, 10, -4 }, { 27442, 10, -4 }, { 31428, 10, -4 }, { 2, 10, 0 }, { 33852, 10, -4 }, { 57408, 10, -4 }, { 53423, 10, -4 }, { 64898, 10, -4 }, { 7031, 10, -3 }, { 74295, 10, -4 }, { 66068, 10, -4 }, { 62083, 10, -4 }, { 7897, 10, -3 }, { 82955, 10, -4 }, { 74729, 10, -4 }, { 70743, 10, -4 }, { 28179, 10, -4 }, { 132796, 10, -4 }, { 124825, 10, -4 }, { 116165, 10, -4 }, { 124136, 10, -4 }, { 133486, 10, -4 }, { 141456, 10, -4 }, { 115476, 10, -4 }, { 107505, 10, -4 }, { 8763, 10, -3 }, { 91615, 10, -4 }, { 98845, 10, -4 }, { 106815, 10, -4 }, { 150117, 10, -4 }, { 142146, 10, -4 }, { 8014, 10, -3 }, { 9417, 10, -3 }, { 150806, 10, -4 }, { 158777, 10, -4 }, { 166552, 10, -4 }, { 168821, 10, -4 }, { 160352, 10, -4 } }, y { { -8529, 10, -4 }, { -39407, 10, -4 }, { -36316, 10, -4 }, { -18529, 10, -4 }, { -57007, 10, -4 }, { -8529, 10, -4 }, { -3529, 10, -4 }, { -33529, 10, -4 }, { -39407, 10, -4 }, { -48917, 10, -4 }, { -23529, 10, -4 }, { -48917, 10, -4 }, { -18529, 10, -4 }, { 6471, 10, -4 }, { -3529, 10, -4 }, { -8529, 10, -4 }, { 11471, 10, -4 }, { 21471, 10, -4 }, { 26471, 10, -4 }, { 36471, 10, -4 }, { 56471, 10, -4 }, { 51471, 10, -4 }, { 51471, 10, -4 }, { 56471, 10, -4 }, { 41471, 10, -4 }, { 51471, 10, -4 }, { 56471, 10, -4 }, { 51471, 10, -4 }, { 56471, 10, -4 }, { 51471, 10, -4 }, { 56471, 10, -4 }, { -2967, 10, -3 }, { -33283, 10, -4 }, { -47947, 10, -4 }, { -17329, 10, -4 }, { -55083, 10, -4 }, { -50206, 10, -4 }, { -17452, 10, -4 }, { -24355, 10, -4 }, { -40465, 10, -4 }, { -62671, 10, -4 }, { 12297, 10, -4 }, { 5395, 10, -4 }, { -429, 10, -4 }, { 5645, 10, -4 }, { 12548, 10, -4 }, { 27297, 10, -4 }, { 20395, 10, -4 }, { 20645, 10, -4 }, { 27548, 10, -4 }, { 42297, 10, -4 }, { 35395, 10, -4 }, { -5429, 10, -4 }, { 61221, 10, -4 }, { 61221, 10, -4 }, { 46722, 10, -4 }, { 46722, 10, -4 }, { 46722, 10, -4 }, { 46722, 10, -4 }, { 61221, 10, -4 }, { 61221, 10, -4 }, { 35645, 10, -4 }, { 42548, 10, -4 }, { 46722, 10, -4 }, { 46722, 10, -4 }, { 61221, 10, -4 }, { 61221, 10, -4 }, { 54571, 10, -4 }, { 62671, 10, -4 }, { 46722, 10, -4 }, { 46722, 10, -4 }, { 51102, 10, -4 }, { 59571, 10, -4 }, { 61841, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-up, wavy }, aid1 { 8, 9, 10, 11, 15 }, aid2 { 32, 3, 5, 4, 1 } } } } } }, 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 { 487, 10, 0 } }, { 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 6 }, { 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 3 }, { 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 19 }, { 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 '00000371F07838080000000000000000000000000001200000000000 00000000000000000000001A10000800000814A0A002420800000600880020D208000000002000 000808010000080110120001000240000580000B0003C8E8AC8000000000000000000000000000 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/C24H43O6Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-1 6-21(31)24(28)30-20(17-25)23-22(27)19(26)18-29-23/h9-10,19-23,25-27H,2-8,11-18 H2,1H3/b10-9-/t19-,20+,21?,22+,23+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PQHJGQWPFGYPTF-NOAJOOOPSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.28289062" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H43O6Si" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC=CCCCCCCC(C(=O)OC(CO)C1C(C(CO1)O)O)[Si]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC/C=C\CCCCCCC(C(=O)O[C@H](CO)[C@@H]1[C@@H]([C@H](CO 1)O)O)[Si]" }, { 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 { 962, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.28289062" } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }