PC-Compounds ::= { { id { id cid 19070626 }, 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, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 17, 18 }, aid2 { 9, 14, 14, 15, 15, 16, 16, 17, 10, 11, 14, 12, 15, 19, 13, 17, 20, 13, 18, 21, 22, 23, 16, 16, 18, 24 }, 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, double, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 11, below 14, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 13, bottom 17, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 18, below 21, parity any, 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 { { 49119, 10, -4 }, { 32243, 10, -4 }, { 43992, 10, -4 }, { 31978, 10, -4 }, { 22727, 10, -4 }, { 2, 10, 0 }, { 24021, 10, -4 }, { 78415, 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 }, { 41226, 10, -4 }, { 6404, 10, -3 }, { 65707, 10, -4 }, { 57825, 10, -4 }, { 48516, 10, -4 }, { 81502, 10, -4 } }, y { { -1491, 10, -3 }, { -19893, 10, -4 }, { -19503, 10, -4 }, { 13505, 10, -4 }, { 6251, 10, -4 }, { -329, 10, -3 }, { -14337, 10, -4 }, { -13341, 10, -4 }, { -5513, 10, -4 }, { 3884, 10, -4 }, { 408, 10, -4 }, { 10067, 10, -4 }, { 19893, 10, -4 }, { -11612, 10, -4 }, { 3512, 10, -4 }, { -6046, 10, -4 }, { -4681, 10, -4 }, { 4979, 10, -4 }, { 9994, 10, -4 }, { 4548, 10, -4 }, { 15047, 10, -4 }, { 25217, 10, -4 }, { 20813, 10, -4 }, { 7842, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 9, 10, 11, 12 }, aid2 { 1, 15, 13, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 453, 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 0 }, { 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 0 }, { 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 0 }, { 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 '00000371807000000780000000000000000000000001830400002000 00000000180000000000001802000000000D028000800000000000008000204200000000002000 000008400002080000020101000000000080000800030080C00E80000000000000000000000000 000001100048800200'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3,3,4,4,5,5,9-octachlorotricyclo[5.2.1.02,6]dec-8-ene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3,3,4,4,5,5,9-octachlorotricyclo[5.2.1.02,6]dec-8-ene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3,3,4,4,5,5,9-octachlorotricyclo[5.2.1.02,6]d ec-8-ene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3,3,4,4,5,5,9-octachlorotricyclo[5.2.1.02,6]dec-8-ene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3,3,4,4,5,5,9-octakis(chloranyl)tricyclo[5.2.1.02,6]dec- 8-ene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3,3,4,4,5,5,9-octachlorotricyclo[5.2.1.02,6]dec-8-ene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H6Cl8/c11-5-2-3-1-4(5)7(12)6(3)8(13,14)10(17,1 8)9(7,15)16/h2-4,6H,1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NLZZOLREBNUFQK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 54, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.791872" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H6Cl8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C2C=C(C1C3(C2C(C(C3(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C2C=C(C1C3(C2C(C(C3(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl" }, { 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 { 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 "405.797772" } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }