PC-Compound ::= { id { id cid 21724137 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, cl, cl, cl, cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 19 }, aid2 { 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 12, 13, 16, 14, 19, 15, 17, 15, 18, 21, 20, 22, 18, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 12, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 15, bottom 11, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 15, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 13, bottom 14, below 21, parity any, type tetrahedral }, tetrahedral { center 16, above 6, top 11, bottom 20, below 22, 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 }, conformers { { x { { 55171, 10, -4 }, { 70171, 10, -4 }, { 45439, 10, -4 }, { 37674, 10, -4 }, { 52629, 10, -4 }, { 6478, 10, -3 }, { 19531, 10, -4 }, { 13283, 10, -4 }, { 82332, 10, -4 }, { 8458, 10, -3 }, { 60171, 10, -4 }, { 65171, 10, -4 }, { 42851, 10, -4 }, { 40263, 10, -4 }, { 47629, 10, -4 }, { 66842, 10, -4 }, { 24531, 10, -4 }, { 21943, 10, -4 }, { 7489, 10, -3 }, { 7592, 10, -3 }, { 42454, 10, -4 }, { 71666, 10, -4 } }, y { { -19156, 10, -4 }, { 6825, 10, -4 }, { -10154, 10, -4 }, { 18823, 10, -4 }, { 2765, 10, -3 }, { -2765, 10, -3 }, { -16744, 10, -4 }, { 6576, 10, -4 }, { 2751, 10, -4 }, { -18814, 10, -4 }, { -10495, 10, -4 }, { -1835, 10, -4 }, { -495, 10, -4 }, { 9164, 10, -4 }, { 1899, 10, -3 }, { -17865, 10, -4 }, { -8083, 10, -4 }, { 1576, 10, -4 }, { -3927, 10, -4 }, { -13814, 10, -4 }, { 22406, 10, -4 }, { -21761, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down, wavy, wavy }, aid1 { 11, 12, 13, 14, 15, 16 }, aid2 { 1, 2, 3, 4, 5, 6 } } } } } }, 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 { 597, 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 '0000037100700000078000000000000000000000000182040000200000 000000100000000000001802000000000C03800040000000000000800000400000000000200000 0008400002080000020100000000000080000800030080C00E8000000000000000000000000000 0001100048800200'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C10H2Cl10/c11-1-2(12)9(19)7(17)4(14)5(15)8(18,6(7)1 6)10(9,20)3(1)13/h2,6H/t2?,6?,7-,8+,9-,10+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "XXPQLZVLRSOLER-KMOKIIACSA-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 { 475698277, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C10H2Cl10" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 47665288, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1(C(=C(C2(C1(C3(C(C2(C(=C3Cl)Cl)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 "C1(C(=C([C@@]2([C@]1([C@]3(C([C@@]2(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)C l)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 { 471704177, 10, -6 } } }, count { heavy-atom 20, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }