PC-Compound ::= { id { id cid 45356268 }, 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 clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 9, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 13, below 18, parity clockwise, 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 { { 50711, 10, -4 }, { 42946, 10, -4 }, { 51856, 10, -4 }, { 62036, 10, -4 }, { 91137, 10, -4 }, { 85259, 10, -4 }, { 24803, 10, -4 }, { 18555, 10, -4 }, { 65443, 10, -4 }, { 70443, 10, -4 }, { 48123, 10, -4 }, { 45535, 10, -4 }, { 52901, 10, -4 }, { 72114, 10, -4 }, { 80162, 10, -4 }, { 81192, 10, -4 }, { 29803, 10, -4 }, { 27215, 10, -4 }, { 61193, 10, -4 }, { 74693, 10, -4 }, { 75222, 10, -4 }, { 67106, 10, -4 }, { 80822, 10, -4 }, { 86362, 10, -4 } }, y { { -13147, 10, -4 }, { 1583, 10, -3 }, { 25942, 10, -4 }, { 20065, 10, -4 }, { -15762, 10, -4 }, { -25942, 10, -4 }, { -19736, 10, -4 }, { 3583, 10, -4 }, { -13488, 10, -4 }, { -4828, 10, -4 }, { -3488, 10, -4 }, { 6171, 10, -4 }, { 15997, 10, -4 }, { -20858, 10, -4 }, { -692, 10, -3 }, { -16807, 10, -4 }, { -11076, 10, -4 }, { -1417, 10, -4 }, { -20849, 10, -4 }, { 2533, 10, -4 }, { -26223, 10, -4 }, { -24513, 10, -4 }, { -755, 10, -4 }, { -6929, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down }, aid1 { 9, 10, 11, 12 }, aid2 { 19, 20, 1, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 431, 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 '0000037180700000078000000000000000000000000183040000200000 000000180000000000001802000000000D02800080000000000000800000400000000000200000 0008400002080000020100000000000080000800030080C00E8000000000000000000000000000 0001100048800200'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/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15)1 0(9,17)18/h3-4H,1-2H2/t3-,4+,8-,9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "JBZJEPYXXVKOKF-GEZUEFPRSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 57, 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(CC1(Cl)Cl)C3(C(=C(C2(C3(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 "C1[C@@H]2[C@H](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 "3.396", 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 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }