PC-Compounds ::= { { id { id cid 11520521 }, 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 }, element { in, in, cl, cl, cl, cl, 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, 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 2, type triplet } } }, bonds { aid1 { 1, 1, 1, 2, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 3, 4, 5, 6, 13, 14, 15, 16, 17, 21, 18, 22, 19, 23, 20, 24, 17, 33, 34, 18, 35, 36, 19, 37, 38, 20, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 23, 25, 24, 26, 27, 28, 31, 49, 30, 50, 32, 51, 29, 52, 30, 53, 54, 32, 55, 56 }, 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, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 93094, 10, -4 }, { 88094, 10, -4 }, { 101754, 10, -4 }, { 84433, 10, -4 }, { 93094, 10, -4 }, { 98094, 10, -4 }, { 49407, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 49407, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 49407, 10, -4 }, { 58067, 10, -4 }, { 6106, 10, -4 }, { 14766, 10, -4 }, { 40747, 10, -4 }, { 58067, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 23426, 10, -4 }, { 49407, 10, -4 }, { 14766, 10, -4 }, { 40747, 10, -4 }, { 23587, 10, -4 }, { 58507, 10, -4 }, { 5666, 10, -4 }, { 40586, 10, -4 }, { 49567, 10, -4 }, { 58587, 10, -4 }, { 14606, 10, -4 }, { 5586, 10, -4 }, { 51528, 10, -4 }, { 55513, 10, -4 }, { 60188, 10, -4 }, { 64173, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 12646, 10, -4 }, { 866, 10, -3 }, { 36762, 10, -4 }, { 44732, 10, -4 }, { 64173, 10, -4 }, { 60188, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 27412, 10, -4 }, { 19441, 10, -4 }, { 28992, 10, -4 }, { 6384, 10, -3 }, { 333, 10, -4 }, { 35181, 10, -4 }, { 49543, 10, -4 }, { 63969, 10, -4 }, { 1463, 10, -3 }, { 204, 10, -4 } }, y { { 3673, 10, -3 }, { 6199, 10, -3 }, { 4173, 10, -3 }, { 4173, 10, -3 }, { 2673, 10, -3 }, { 6199, 10, -3 }, { 36893, 10, -4 }, { 56893, 10, -4 }, { 26893, 10, -4 }, { 56893, 10, -4 }, { 36893, 10, -4 }, { 66893, 10, -4 }, { 26893, 10, -4 }, { 41893, 10, -4 }, { 51893, 10, -4 }, { 66893, 10, -4 }, { 21893, 10, -4 }, { 51893, 10, -4 }, { 41893, 10, -4 }, { 71893, 10, -4 }, { 21893, 10, -4 }, { 66893, 10, -4 }, { 26893, 10, -4 }, { 71893, 10, -4 }, { 11478, 10, -4 }, { 71961, 10, -4 }, { 21824, 10, -4 }, { 82308, 10, -4 }, { 87585, 10, -4 }, { 82377, 10, -4 }, { 62, 10, -2 }, { 11408, 10, -4 }, { 21066, 10, -4 }, { 27969, 10, -4 }, { 36066, 10, -4 }, { 42969, 10, -4 }, { 57719, 10, -4 }, { 50816, 10, -4 }, { 72719, 10, -4 }, { 65816, 10, -4 }, { 17143, 10, -4 }, { 17143, 10, -4 }, { 50816, 10, -4 }, { 57719, 10, -4 }, { 42969, 10, -4 }, { 36066, 10, -4 }, { 76642, 10, -4 }, { 76642, 10, -4 }, { 844, 10, -3 }, { 68799, 10, -4 }, { 24986, 10, -4 }, { 85345, 10, -4 }, { 93785, 10, -4 }, { 85456, 10, -4 }, { 0, 10, 0 }, { 8329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 22, 23, 24, 25, 26, 27, 28, 29, 31 }, aid2 { 23, 25, 24, 26, 27, 28, 31, 30, 32, 29, 30, 32 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 31, 10, 1 } }, { 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 6 }, { 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 0 }, { 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 '00000371E07838000700000000010000000000000000000000003060 00000000000000014000001A00000000000804A090023006800004008000204200000208002020 000888000688880D262284311A823822A4C0110AA8078040000000000000000040000000000000 008000000000000000'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/C20H24O6.4ClH.2In/c1-2-6-18-17(5-1)23-13-9-21-11- 15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18;;;;;;/h1-8H,9-16H2;4*1H;;/q;;;; ;+1;+3/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KGVKNQCKTUJBEI-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "731.837507" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24Cl4In2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "731.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCCO1.Cl[In].Cl[In](Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCCO1.Cl[In].Cl[In](Cl)Cl" }, { 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 { 554, 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 "729.840457" } }, count { heavy-atom 32, 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 3, tautomers -1 } } }