PC-Compound ::= { id { id cid 320081 }, 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 }, element { f, f, f, f, f, f, o, o, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 13, 13, 13, 14, 14, 14, 9, 27, 10, 28, 10, 12, 13, 11, 14, 16, 18, 15, 17, 19, 30, 20, 29, 21, 32, 22, 31, 23, 34, 24, 33, 23, 36, 24, 35, 25, 26, 38, 39, 40, 37, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 11, below 14, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 61032, 10, -4 }, { 598, 10, -2 }, { 51636, 10, -4 }, { 72139, 10, -4 }, { 6714, 10, -3 }, { 67139, 10, -4 }, { 37051, 10, -4 }, { 42291, 10, -4 }, { 45712, 10, -4 }, { 52139, 10, -4 }, { 52139, 10, -4 }, { 39284, 10, -4 }, { 53372, 10, -4 }, { 62139, 10, -4 }, { 42704, 10, -4 }, { 43479, 10, -4 }, { 29436, 10, -4 }, { 608, 10, -2 }, { 36276, 10, -4 }, { 43479, 10, -4 }, { 23008, 10, -4 }, { 608, 10, -2 }, { 26428, 10, -4 }, { 52139, 10, -4 }, { 2, 10, 0 }, { 52139, 10, -4 }, { 31682, 10, -4 }, { 4017, 10, -3 }, { 3811, 10, -3 }, { 4881, 10, -3 }, { 66169, 10, -4 }, { 27315, 10, -4 }, { 3811, 10, -3 }, { 38396, 10, -4 }, { 66169, 10, -4 }, { 16902, 10, -4 }, { 45939, 10, -4 }, { 2475, 10, -3 }, { 16015, 10, -4 }, { 1525, 10, -3 }, { 52139, 10, -4 }, { 58339, 10, -4 } }, y { { 21365, 10, -4 }, { 7277, 10, -4 }, { 24784, 10, -4 }, { 849, 10, -4 }, { -7811, 10, -4 }, { 9509, 10, -4 }, { 3509, 10, -4 }, { -887, 10, -4 }, { 8509, 10, -4 }, { 849, 10, -4 }, { -9151, 10, -4 }, { 1617, 10, -3 }, { 14937, 10, -4 }, { 849, 10, -4 }, { 25567, 10, -4 }, { -14151, 10, -4 }, { 14433, 10, -4 }, { -14151, 10, -4 }, { 33227, 10, -4 }, { -24151, 10, -4 }, { 22094, 10, -4 }, { -24151, 10, -4 }, { 31491, 10, -4 }, { -29151, 10, -4 }, { 39151, 10, -4 }, { -39151, 10, -4 }, { 661, 10, -3 }, { -6713, 10, -4 }, { -11051, 10, -4 }, { 26643, 10, -4 }, { -11051, 10, -4 }, { 8607, 10, -4 }, { -27251, 10, -4 }, { 39053, 10, -4 }, { -27251, 10, -4 }, { 21017, 10, -4 }, { -39151, 10, -4 }, { 43136, 10, -4 }, { 43901, 10, -4 }, { 35166, 10, -4 }, { -45351, 10, -4 }, { -39151, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 11, 11, 12, 12, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 7, 8, 16, 18, 15, 17, 19, 20, 21, 22, 23, 24, 23, 24 } } } } } }, 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 { 431, 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 8 }, { 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 2 }, { 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 3 }, { 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 '00000371E07831C0000000000000000000000000000000000000306000 000000000000014000001B00000800000C44809810320080000200800220420000020000200000 08880000088809262280111080700024C00109980780C0F00EC000000000000000800000000000 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 "1,1,1,4,4,4-hexafluoro-2,3-bis(p-tolyl)butane-2,3-diol" }, { 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 "1,1,1,4,4,4-hexafluoro-2,3-bis(4-methylphenyl)butane-2,3-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1,1,1,4,4,4-hexafluoro-2,3-bis(4-methylphenyl)butane-2,3-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1,1,1,4,4,4-hexakis(fluoranyl)-2,3-bis(4-methylphenyl)butane -2,3-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1,1,1,4,4,4-hexafluoro-2,3-bis(p-tolyl)butane-2,3-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H16F6O2/c1-11-3-7-13(8-4-11)15(25,17(19,20)21)16 (26,18(22,23)24)14-9-5-12(2)6-10-14/h3-10,25-26H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "PNGDXJSMGGINQB-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 { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 378105449, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H16F6O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 378308859, 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=C(C=C1)C(C(C2=CC=C(C=C2)C)(C(F)(F)F)O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)C(C(C2=CC=C(C=C2)C)(C(F)(F)F)O)(C(F)(F)F)O" }, { 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 { 405, 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 { 378105449, 10, -6 } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }