PC-Compound ::= { id { id cid 3538782 }, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 36, 20, 21, 22, 23, 24, 25, 26, 27, 35, 29, 30, 31, 37, 32, 38, 33, 34, 33, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 55981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { -5, 10, -1 }, { 45, 10, -1 }, { -15, 10, -1 }, { 55, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { -6, 10, 0 }, { -6, 10, 0 }, { 612, 10, -2 }, { -269, 10, -2 }, { -419, 10, -2 }, { -419, 10, -2 }, { -581, 10, -2 }, { -662, 10, -2 }, { -54631, 10, -4 }, { -631, 10, -2 }, { -65369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 28, 28, 29, 30, 31, 32 }, aid2 { 29, 30, 31, 32, 33, 33 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 749, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 17 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C07A21C0000000000000000000000000000000000000300000 000000000000010000001F00100000000C0881981032C082C00000880225525000820000210200 088801006488082032C09191842008609400C8C8071888808E0000004000000000000000800000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(m-tolyl)no nanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(3-methylph enyl)nonanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(3-methylph enyl)nonanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecakis(fluoranyl)-N-(3- methylphenyl)nonanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(m-tolyl)pe largonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C16H9F16NO/c1-6-3-2-4-7(5-6)33-9(34)11(21,22)13(25, 26)15(29,30)16(31,32)14(27,28)12(23,24)10(19,20)8(17)18/h2-5,8H,1H3,(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "PNDVVDDVTRAIAQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 535042865, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H9F16NO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 535223211, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=CC=C1)NC(=O)C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F) (F)F)(F)F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=CC=C1)NC(=O)C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F) (F)F)(F)F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 291, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 535042865, 10, -6 } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }