PC-Compound ::= { id { id cid 20080179 }, 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, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17 }, aid2 { 14, 15, 17, 17, 16, 16, 18, 18, 11, 13, 14, 19, 11, 12, 15, 20, 21, 22, 13, 16, 17, 15, 23, 24, 18, 18 }, order { 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 } }, stereo { tetrahedral { center 9, above 11, top 13, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 11, top 12, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 9, bottom 15, below 23, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 10, bottom 14, below 24, 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 { { 86334, 10, -4 }, { 92582, 10, -4 }, { 3494, 10, -3 }, { 46443, 10, -4 }, { 21029, 10, -4 }, { 2888, 10, -3 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 63014, 10, -4 }, { 65603, 10, -4 }, { 58236, 10, -4 }, { 40694, 10, -4 }, { 45694, 10, -4 }, { 81334, 10, -4 }, { 83922, 10, -4 }, { 30976, 10, -4 }, { 39023, 10, -4 }, { 29945, 10, -4 }, { 67719, 10, -4 }, { 69404, 10, -4 }, { 61414, 10, -4 }, { 52105, 10, -4 }, { 77246, 10, -4 }, { 88841, 10, -4 } }, y { { -12742, 10, -4 }, { 10578, 10, -4 }, { -22992, 10, -4 }, { -20568, 10, -4 }, { 1103, 10, -4 }, { 9853, 10, -4 }, { -8767, 10, -4 }, { -18948, 10, -4 }, { 3507, 10, -4 }, { 13166, 10, -4 }, { 22992, 10, -4 }, { 2167, 10, -4 }, { -6493, 10, -4 }, { -4082, 10, -4 }, { 5578, 10, -4 }, { 75, 10, -4 }, { -13864, 10, -4 }, { -9812, 10, -4 }, { 7545, 10, -4 }, { 18063, 10, -4 }, { 28316, 10, -4 }, { 23912, 10, -4 }, { -8743, 10, -4 }, { 1803, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 9, 10, 14, 15 }, aid2 { 11, 11, 1, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 413, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '0000037180700000078000000000000000000000000182040000200000 000000180000000000001802000000000D038000C0000000000000800200400000000000200000 0008400002080000020100000000000080000800030080C00E0000000000000000000000000000 0001100000800200'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C10H6Cl8/c11-6-2-1-3(7(6)12)5-4(2)8(13,14)10(17,18) 9(5,15)16/h2-3,6-7H,1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "AICBAFGUZQAMIR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 409791871, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C10H6Cl8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 40977864, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2C(C(C1C3=C2C(C(C3(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 405797772, 10, -6 } } }, 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 } }