PC-Compounds ::= { { id { id cid 71312615 }, 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 }, element { cl, cl, cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 17 }, aid2 { 11, 12, 13, 13, 16, 16, 17, 18, 10, 11, 14, 19, 12, 15, 20, 13, 17, 13, 18, 16, 21, 22, 16, 23, 24, 18 }, 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, double } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 10, below 18, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 56837, 10, -4 }, { 64602, 10, -4 }, { 55693, 10, -4 }, { 45512, 10, -4 }, { 24021, 10, -4 }, { 2, 10, 0 }, { 78415, 10, -4 }, { 84663, 10, -4 }, { 45698, 10, -4 }, { 42278, 10, -4 }, { 59426, 10, -4 }, { 62014, 10, -4 }, { 54648, 10, -4 }, { 37849, 10, -4 }, { 32344, 10, -4 }, { 29613, 10, -4 }, { 73415, 10, -4 }, { 76003, 10, -4 }, { 48854, 10, -4 }, { 41226, 10, -4 }, { 33857, 10, -4 }, { 42147, 10, -4 }, { 32764, 10, -4 }, { 26237, 10, -4 } }, y { { -17002, 10, -4 }, { 11975, 10, -4 }, { 22088, 10, -4 }, { 1621, 10, -3 }, { -22088, 10, -4 }, { -11041, 10, -4 }, { -21092, 10, -4 }, { 2228, 10, -4 }, { -13263, 10, -4 }, { -3866, 10, -4 }, { -7343, 10, -4 }, { 2316, 10, -4 }, { 12142, 10, -4 }, { -19363, 10, -4 }, { -4239, 10, -4 }, { -13797, 10, -4 }, { -12431, 10, -4 }, { -2772, 10, -4 }, { -186, 10, -2 }, { 2244, 10, -4 }, { -24107, 10, -4 }, { -23832, 10, -4 }, { 1947, 10, -4 }, { -3171, 10, -4 } }, style { annotation { wavy, wavy, wedge-up, wedge-down }, aid1 { 9, 10, 11, 12 }, aid2 { 14, 15, 1, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 431, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371807000000780000000000000000000000001830400002000 00000000180000000000001802000000000D028000800000000000008000004000000000002000 000008400002080000020100000000000080000800030080C00E80000000000000000000000000 000001100048800200'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]de c-8-ene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]de c-8-ene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo [5.2.1.02,6]dec-8-ene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]de c-8-ene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,7S)-1,4,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1 .02,6]dec-8-ene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]de c-8-ene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H6Cl8/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15 )10(9,17)18/h3-4H,1-2H2/t3?,4?,8-,9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JBZJEPYXXVKOKF-BATNPBMPSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.791872" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H6Cl8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2C(CC1(Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2C(CC1(Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)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 "2021.10.14" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.797772" } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }