PC-Compound ::= { id { id cid 60149544 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { s, f, f, f, f, f, f, f, f, f, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 11, value -1 }, { aid 15, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 29, 30, 30, 30 }, aid2 { 11, 12, 13, 28, 26, 26, 28, 28, 29, 29, 31, 31, 31, 20, 23, 24, 23, 27, 30, 17, 18, 32, 33, 19, 34, 35, 20, 36, 37, 21, 38, 39, 40, 41, 22, 42, 43, 25, 44, 45, 46, 27, 47, 48, 49, 50, 28, 29, 51, 31, 52, 53, 54 }, order { single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 119205, 10, -4 }, { 96885, 10, -4 }, { 106885, 10, -4 }, { 105545, 10, -4 }, { 115545, 10, -4 }, { 88225, 10, -4 }, { 98225, 10, -4 }, { 75904, 10, -4 }, { 79564, 10, -4 }, { 89564, 10, -4 }, { 127866, 10, -4 }, { 124205, 10, -4 }, { 114205, 10, -4 }, { 4001, 10, -3 }, { 4501, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 48101, 10, -4 }, { 3192, 10, -3 }, { 5369, 10, -4 }, { 101885, 10, -4 }, { 3501, 10, -3 }, { 110545, 10, -4 }, { 93225, 10, -4 }, { 50888, 10, -4 }, { 84564, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 53997, 10, -4 }, { 26024, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 31366, 10, -4 }, { 55904, 10, -4 }, { 54532, 10, -4 }, { 45872, 10, -4 } }, y { { 56932, 10, -4 }, { 55592, 10, -4 }, { 38272, 10, -4 }, { 60592, 10, -4 }, { 43272, 10, -4 }, { 50592, 10, -4 }, { 33272, 10, -4 }, { 31932, 10, -4 }, { 45592, 10, -4 }, { 28272, 10, -4 }, { 61932, 10, -4 }, { 48272, 10, -4 }, { 65592, 10, -4 }, { 65369, 10, -4 }, { 80758, 10, -4 }, { 40369, 10, -4 }, { 35369, 10, -4 }, { 50369, 10, -4 }, { 25369, 10, -4 }, { 55369, 10, -4 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 71247, 10, -4 }, { 71247, 10, -4 }, { 5369, 10, -4 }, { 46932, 10, -4 }, { 80758, 10, -4 }, { 51932, 10, -4 }, { 41932, 10, -4 }, { 88848, 10, -4 }, { 36932, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 26195, 10, -4 }, { 19293, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 69331, 10, -4 }, { 69331, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 85774, 10, -4 }, { 85204, 10, -4 }, { 93864, 10, -4 }, { 92492, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 24 }, aid2 { 23, 24, 23, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 51, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B31C0400000000000000000000000000160000000000000 000000000000018000001D04000000000800C142142F90170C1002A0001027647040802D1112A0 094000183000804802008800140000080002800021108080000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-methyl-3-octyl-imidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluoro butane-1-sulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-methyl-3-octylimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluoro- 1-butanesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-methyl-3-octylimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorob utane-1-sulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-methyl-3-octyl-imidazol-1-ium;1,1,2,2,3,3,4,4,4-nonakis(fl uoranyl)butane-1-sulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-methyl-3-octyl-imidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluoro butane-1-sulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C12H23N2.C4HF9O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12 -14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-12H,3-9H2,1-2H3;(H,14,15,16) /q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "UOYPBMPPFOQUMO-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 494128568, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C16H23F9N2O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 494416049, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCN1C=C[N+](=C1)C.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)( F)F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCN1C=C[N+](=C1)C.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)( F)F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 744, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 494128568, 10, -6 } } }, count { heavy-atom 31, 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 2, tautomers 1 } }