PC-Compound ::= { id { id cid 22294696 }, 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, 25 }, element { cl, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 13, 7, 9, 8, 12, 5, 6, 7, 15, 8, 11, 16, 9, 12, 17, 10, 18, 10, 19, 11, 20, 13, 21, 22, 23, 14, 24, 14, 25 }, 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, single, single, double, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 11, below 16, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 9, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 4, bottom 10, below 18, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 5, bottom 10, below 19, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 6, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 8, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 6, 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, 25 }, conformers { { x { { 48513, 10, -4 }, { 23322, 10, -4 }, { 38203, 10, -4 }, { 30165, 10, -4 }, { 22146, 10, -4 }, { 39174, 10, -4 }, { 2794, 10, -3 }, { 3198, 10, -3 }, { 29536, 10, -4 }, { 34174, 10, -4 }, { 2, 10, 0 }, { 48184, 10, -4 }, { 44174, 10, -4 }, { 50409, 10, -4 }, { 26951, 10, -4 }, { 17828, 10, -4 }, { 41318, 10, -4 }, { 22745, 10, -4 }, { 38022, 10, -4 }, { 29368, 10, -4 }, { 31484, 10, -4 }, { 13989, 10, -4 }, { 18288, 10, -4 }, { 53031, 10, -4 }, { 56454, 10, -4 } }, y { { 16726, 10, -4 }, { -8934, 10, -4 }, { -9824, 10, -4 }, { -9851, 10, -4 }, { -3867, 10, -4 }, { -1419, 10, -3 }, { -102, 10, -4 }, { -2021, 10, -4 }, { -16726, 10, -4 }, { 7716, 10, -4 }, { -13654, 10, -4 }, { -9851, 10, -4 }, { 7716, 10, -4 }, { -102, 10, -4 }, { -15153, 10, -4 }, { 583, 10, -4 }, { -20008, 10, -4 }, { 3283, 10, -4 }, { -633, 10, -4 }, { -22924, 10, -4 }, { 13302, 10, -4 }, { -12133, 10, -4 }, { -19612, 10, -4 }, { -13717, 10, -4 }, { 1278, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 5, 6, 7, 8, 9, 10, 12 }, aid2 { 11, 4, 2, 3, 11, 13, 14 } } } } } }, 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 { 366, 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 2 }, { 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 '00000371C07030000400000000000000000000000001A2000000244880 000489000000000000001A02000000000D16A08002000000000400800020420000000000200000 00080000020800040201210002100005C000082003C0E0FC0E8000000000000000000000000000 000184000C000000'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/C11H11ClO2/c12-4-2-6-9-5-1-3-7(9)11(14-5)8(4)10(3)1 3-6/h2-3,5-11H,1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "FYXKKIWWTBEEIM-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 { 12, 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 { 210044757, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C11H11ClO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 21065684, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2C3C4C1OC3C5C2OC4C=C5Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2C3C4C1OC3C5C2OC4C=C5Cl" }, { 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 { 185, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 210044757, 10, -6 } } }, count { heavy-atom 14, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }