PC-Compound ::= { id { id cid 11954021 }, 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, 15, 15, 15, 16, 17 }, aid2 { 11, 12, 13, 13, 14, 16, 17, 18, 10, 11, 14, 19, 12, 15, 20, 13, 17, 13, 18, 16, 21, 16, 22, 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 }, tetrahedral { center 14, above 5, top 9, bottom 16, below 21, parity any, type tetrahedral }, tetrahedral { center 16, above 6, top 14, bottom 15, 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 { { 59141, 10, -4 }, { 66906, 10, -4 }, { 47816, 10, -4 }, { 57997, 10, -4 }, { 398, 10, -2 }, { 2, 10, 0 }, { 85049, 10, -4 }, { 91297, 10, -4 }, { 44409, 10, -4 }, { 39409, 10, -4 }, { 6173, 10, -3 }, { 64318, 10, -4 }, { 56952, 10, -4 }, { 37738, 10, -4 }, { 29691, 10, -4 }, { 2866, 10, -3 }, { 80049, 10, -4 }, { 82637, 10, -4 }, { 4975, 10, -3 }, { 36784, 10, -4 }, { 31125, 10, -4 }, { 2903, 10, -3 }, { 23491, 10, -4 }, { 29101, 10, -4 } }, y { { -10797, 10, -4 }, { 18181, 10, -4 }, { 22415, 10, -4 }, { 28293, 10, -4 }, { -28293, 10, -4 }, { -19457, 10, -4 }, { -17386, 10, -4 }, { 5933, 10, -4 }, { -11138, 10, -4 }, { -2477, 10, -4 }, { -1138, 10, -4 }, { 8522, 10, -4 }, { 18348, 10, -4 }, { -18508, 10, -4 }, { -4569, 10, -4 }, { -14457, 10, -4 }, { -8726, 10, -4 }, { 933, 10, -4 }, { -1775, 10, -3 }, { 5607, 10, -4 }, { -23848, 10, -4 }, { 1595, 10, -4 }, { -4578, 10, -4 }, { -22945, 10, -4 } }, style { annotation { wavy, wavy, wedge-up, wedge-down, wavy, wavy }, aid1 { 9, 10, 11, 12, 14, 16 }, aid2 { 19, 20, 1, 2, 21, 24 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 459, 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 000000180000000000001802000000000D038000C0000000000000800000400000000000200000 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/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)1 0(9,17)18/h2-5H,1H2/t2?,3?,4?,5?,8-,9+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "BIWJNBZANLAXMG-YQELWRJZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 49, 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(C1Cl)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 "C1C2C(C(C1Cl)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 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }