PC-Compounds ::= { { id { id cid 518172 }, 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 }, element { si, si, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 41 }, aid2 { 3, 4, 5, 6, 3, 7, 8, 9, 10, 11, 17, 12, 18, 13, 19, 14, 20, 15, 21, 16, 22, 41, 23, 42, 24, 43, 25, 44, 26, 45, 27, 46, 28, 47, 29, 48, 30, 49, 31, 50, 32, 51, 33, 52, 34, 53, 35, 54, 36, 55, 37, 56, 38, 57, 39, 58, 40, 59, 35, 60, 36, 61, 37, 62, 38, 63, 39, 64, 40, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, 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 } }, 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 }, conformers { { x { { 67588, 10, -4 }, { 48191, 10, -4 }, { 57588, 10, -4 }, { 67588, 10, -4 }, { 74016, 10, -4 }, { 77588, 10, -4 }, { 43191, 10, -4 }, { 38794, 10, -4 }, { 51611, 10, -4 }, { 54168, 10, -4 }, { 76248, 10, -4 }, { 70595, 10, -4 }, { 82588, 10, -4 }, { 4819, 10, -3 }, { 31133, 10, -4 }, { 45183, 10, -4 }, { 58928, 10, -4 }, { 83864, 10, -4 }, { 82588, 10, -4 }, { 33191, 10, -4 }, { 37057, 10, -4 }, { 61459, 10, -4 }, { 76248, 10, -4 }, { 77023, 10, -4 }, { 92588, 10, -4 }, { 43191, 10, -4 }, { 21736, 10, -4 }, { 48603, 10, -4 }, { 58928, 10, -4 }, { 90292, 10, -4 }, { 92588, 10, -4 }, { 28191, 10, -4 }, { 2766, 10, -3 }, { 64879, 10, -4 }, { 67588, 10, -4 }, { 86871, 10, -4 }, { 97588, 10, -4 }, { 33191, 10, -4 }, { 2, 10, 0 }, { 58451, 10, -4 }, { 52432, 10, -4 }, { 81617, 10, -4 }, { 6449, 10, -3 }, { 79488, 10, -4 }, { 5439, 10, -3 }, { 3221, 10, -3 }, { 39077, 10, -4 }, { 53558, 10, -4 }, { 85984, 10, -4 }, { 79488, 10, -4 }, { 30091, 10, -4 }, { 41807, 10, -4 }, { 65444, 10, -4 }, { 81617, 10, -4 }, { 74903, 10, -4 }, { 95688, 10, -4 }, { 46292, 10, -4 }, { 16987, 10, -4 }, { 44618, 10, -4 }, { 53558, 10, -4 }, { 96397, 10, -4 }, { 95688, 10, -4 }, { 21991, 10, -4 }, { 26584, 10, -4 }, { 70985, 10, -4 }, { 67588, 10, -4 }, { 90857, 10, -4 }, { 103788, 10, -4 }, { 30091, 10, -4 }, { 14174, 10, -4 }, { 60572, 10, -4 }, { 46606, 10, -4 }, { 57182, 10, -4 } }, y { { -805, 10, -4 }, { 2615, 10, -4 }, { -805, 10, -4 }, { -10805, 10, -4 }, { 6855, 10, -4 }, { -805, 10, -4 }, { -6046, 10, -4 }, { 6035, 10, -4 }, { 12012, 10, -4 }, { -10203, 10, -4 }, { -15805, 10, -4 }, { 16252, 10, -4 }, { 7855, 10, -4 }, { -14706, 10, -4 }, { -393, 10, -4 }, { 19672, 10, -4 }, { -15805, 10, -4 }, { 5118, 10, -4 }, { -9466, 10, -4 }, { -6045, 10, -4 }, { 15883, 10, -4 }, { 13748, 10, -4 }, { -25806, 10, -4 }, { 23912, 10, -4 }, { 7855, 10, -4 }, { -23366, 10, -4 }, { 3027, 10, -4 }, { 29069, 10, -4 }, { -25806, 10, -4 }, { 12779, 10, -4 }, { -9466, 10, -4 }, { -14706, 10, -4 }, { 19303, 10, -4 }, { 23145, 10, -4 }, { -30806, 10, -4 }, { 22176, 10, -4 }, { -805, 10, -4 }, { -23366, 10, -4 }, { 12875, 10, -4 }, { 30806, 10, -4 }, { -20051, 10, -4 }, { -12706, 10, -4 }, { 17328, 10, -4 }, { 13224, 10, -4 }, { -14705, 10, -4 }, { -6499, 10, -4 }, { 18596, 10, -4 }, { -12706, 10, -4 }, { -708, 10, -4 }, { -14835, 10, -4 }, { -676, 10, -4 }, { 19868, 10, -4 }, { 8999, 10, -4 }, { -28906, 10, -4 }, { 29738, 10, -4 }, { 13224, 10, -4 }, { -28735, 10, -4 }, { -958, 10, -4 }, { 33818, 10, -4 }, { -28906, 10, -4 }, { 11702, 10, -4 }, { -14835, 10, -4 }, { -14706, 10, -4 }, { 25409, 10, -4 }, { 24222, 10, -4 }, { -37006, 10, -4 }, { 26925, 10, -4 }, { -805, 10, -4 }, { -28735, 10, -4 }, { 14996, 10, -4 }, { 36632, 10, -4 }, { -22172, 10, -4 }, { -24036, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 11, 17, 12, 18, 13, 19, 14, 20, 15, 21, 16, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 35, 36, 37, 38, 39, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 678, 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 "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07C000C0000000000000000000000000000000000003060 C18300000000000154000018100000000008008030003000800000018000204200000200002000 000888000000880820228011108020002080000888070000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C39H32Si2/c1-2-39(40(33-21-9-3-10-22-33,34-23-11- 4-12-24-34)35-25-13-5-14-26-35)41(36-27-15-6-16-28-36,37-29-17-7-18-30-37)38-3 1-19-8-20-32-38/h3-32H,1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IBURSJWFICDYSV-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "556.20425409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C39H32Si2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "556.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=C=C([Si](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[Si](C4=CC =CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=C=C([Si](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[Si](C4=CC =CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 0, 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 "556.20425409" } }, count { heavy-atom 41, 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 } } }