PC-Compounds ::= { { id { id cid 69980166 }, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, element { si, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 1, type doublet } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 8, 9, 10, 11, 15, 12, 49, 14, 17, 13, 50, 16, 59, 17, 35, 36, 37, 12, 14, 41, 13, 42, 15, 43, 16, 44, 45, 46, 47, 48, 18, 19, 51, 52, 20, 53, 54, 21, 55, 56, 22, 57, 58, 23, 60, 61, 24, 62, 63, 31, 68, 69, 26, 27, 64, 65, 28, 66, 67, 29, 70, 71, 30, 72, 73, 32, 74, 75, 33, 76, 77, 32, 78, 79, 34, 80, 81, 82, 83, 84, 38, 85, 86, 39, 87, 88, 40, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, order { single, single, 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, 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 } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 14, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 15, bottom 12, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 11, bottom 16, below 44, parity clockwise, type tetrahedral }, planar { left 31, ltop 24, lbottom 78, right 32, rtop 29, rbottom 79, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { 74411, 10, -4 }, { 30298, 10, -4 }, { 4608, 10, -4 }, { 30868, 10, -4 }, { 1133, 10, -3 }, { 13548, 10, -4 }, { 22208, 10, -4 }, { 83071, 10, -4 }, { 6575, 10, -3 }, { 74411, 10, -4 }, { 22208, 10, -4 }, { 14118, 10, -4 }, { 17208, 10, -4 }, { 22208, 10, -4 }, { 27208, 10, -4 }, { 13548, 10, -4 }, { 30868, 10, -4 }, { 39529, 10, -4 }, { 39529, 10, -4 }, { 48189, 10, -4 }, { 48189, 10, -4 }, { 56849, 10, -4 }, { 56849, 10, -4 }, { 6551, 10, -3 }, { 100151, 10, -4 }, { 108811, 10, -4 }, { 9149, 10, -3 }, { 117471, 10, -4 }, { 8283, 10, -3 }, { 126131, 10, -4 }, { 6551, 10, -3 }, { 7417, 10, -3 }, { 134792, 10, -4 }, { 143452, 10, -4 }, { 91731, 10, -4 }, { 5709, 10, -3 }, { 6575, 10, -3 }, { 100391, 10, -4 }, { 4843, 10, -3 }, { 6575, 10, -3 }, { 29782, 10, -4 }, { 13148, 10, -4 }, { 20023, 10, -4 }, { 22208, 10, -4 }, { 2656, 10, -3 }, { 33273, 10, -4 }, { 7442, 10, -4 }, { 11428, 10, -4 }, { 0, 10, 0 }, { 13852, 10, -4 }, { 41649, 10, -4 }, { 45634, 10, -4 }, { 37408, 10, -4 }, { 33423, 10, -4 }, { 5031, 10, -3 }, { 54295, 10, -4 }, { 46068, 10, -4 }, { 42083, 10, -4 }, { 8179, 10, -4 }, { 5897, 10, -3 }, { 62955, 10, -4 }, { 54729, 10, -4 }, { 50743, 10, -4 }, { 96165, 10, -4 }, { 104136, 10, -4 }, { 112796, 10, -4 }, { 104825, 10, -4 }, { 6763, 10, -3 }, { 71615, 10, -4 }, { 95476, 10, -4 }, { 87505, 10, -4 }, { 113486, 10, -4 }, { 121456, 10, -4 }, { 78845, 10, -4 }, { 86815, 10, -4 }, { 130117, 10, -4 }, { 122146, 10, -4 }, { 6014, 10, -3 }, { 7417, 10, -3 }, { 130806, 10, -4 }, { 138777, 10, -4 }, { 146552, 10, -4 }, { 148821, 10, -4 }, { 140352, 10, -4 }, { 87746, 10, -4 }, { 95716, 10, -4 }, { 53105, 10, -4 }, { 61075, 10, -4 }, { 6363, 10, -3 }, { 59644, 10, -4 }, { 103491, 10, -4 }, { 105761, 10, -4 }, { 97291, 10, -4 }, { 5153, 10, -3 }, { 4306, 10, -3 }, { 4533, 10, -3 }, { 5955, 10, -3 }, { 6575, 10, -3 }, { 7195, 10, -3 } }, y { { 312, 10, -2 }, { 84834, 10, -4 }, { 87924, 10, -4 }, { 105712, 10, -4 }, { 67233, 10, -4 }, { 115712, 10, -4 }, { 120712, 10, -4 }, { 362, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 90712, 10, -4 }, { 84834, 10, -4 }, { 75324, 10, -4 }, { 100712, 10, -4 }, { 75324, 10, -4 }, { 105712, 10, -4 }, { 115712, 10, -4 }, { 120712, 10, -4 }, { 130712, 10, -4 }, { 135712, 10, -4 }, { 145712, 10, -4 }, { 150712, 10, -4 }, { 160712, 10, -4 }, { 165712, 10, -4 }, { 175712, 10, -4 }, { 180712, 10, -4 }, { 180712, 10, -4 }, { 175712, 10, -4 }, { 175712, 10, -4 }, { 180712, 10, -4 }, { 175712, 10, -4 }, { 180712, 10, -4 }, { 175712, 10, -4 }, { 180712, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 162, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 62, 10, -2 }, { 94571, 10, -4 }, { 90958, 10, -4 }, { 69799, 10, -4 }, { 106912, 10, -4 }, { 69158, 10, -4 }, { 74034, 10, -4 }, { 106789, 10, -4 }, { 99886, 10, -4 }, { 83776, 10, -4 }, { 61569, 10, -4 }, { 114886, 10, -4 }, { 121789, 10, -4 }, { 136538, 10, -4 }, { 129635, 10, -4 }, { 129886, 10, -4 }, { 136789, 10, -4 }, { 151538, 10, -4 }, { 144635, 10, -4 }, { 118812, 10, -4 }, { 144886, 10, -4 }, { 151789, 10, -4 }, { 166538, 10, -4 }, { 159635, 10, -4 }, { 170962, 10, -4 }, { 170962, 10, -4 }, { 185461, 10, -4 }, { 185461, 10, -4 }, { 159886, 10, -4 }, { 166789, 10, -4 }, { 185461, 10, -4 }, { 185461, 10, -4 }, { 170962, 10, -4 }, { 170962, 10, -4 }, { 170962, 10, -4 }, { 170962, 10, -4 }, { 185461, 10, -4 }, { 185461, 10, -4 }, { 178812, 10, -4 }, { 186912, 10, -4 }, { 170962, 10, -4 }, { 170962, 10, -4 }, { 175343, 10, -4 }, { 183812, 10, -4 }, { 186081, 10, -4 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 30831, 10, -4 }, { 393, 10, -2 }, { 41569, 10, -4 }, { 41569, 10, -4 }, { 393, 10, -2 }, { 30831, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 11, 12, 13, 14 }, aid2 { 41, 3, 5, 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 509, 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 9 }, { 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 25 }, { 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 '00000371F0783C080000000000000000000000000001200000000000 00000000000000000000001A00000840000814A08002020800000600880020D208000000002000 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/C24H44O6.C6H15O3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13 -14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24;1-4-7-10(8-5-2)9-6-3/h9 -10,20-21,23-26,28H,2-8,11-19H2,1H3;4-6H2,1-3H3/b10-9-;/t20-,21+,23+,24+;/m0./ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YFAYQLJPJYSQOY-UYAIHMSJSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "591.39283499" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H59O9Si" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "591.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC=CCCCCCCCC(=O)OC(CO)C1C(C(CO1)O)O.CCO[Si](OCC)OCC" }, { 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\CCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@@H]([C@H](CO1 )O)O.CCO[Si](OCC)OCC" }, { 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 { 124, 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 "591.39283499" } }, count { heavy-atom 40, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }