PC-Compound ::= { id { id cid 46191760 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { s, s, f, f, f, f, f, f, o, o, o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, 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 14, value 1 }, { aid 15, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 13, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 35, 36, 37, 37, 37 }, aid2 { 9, 10, 15, 38, 11, 12, 15, 39, 38, 39, 39, 39, 38, 38, 31, 33, 34, 33, 36, 37, 17, 18, 40, 41, 19, 42, 43, 20, 44, 45, 21, 46, 47, 22, 48, 49, 23, 50, 51, 24, 52, 53, 25, 54, 55, 26, 56, 57, 27, 58, 59, 29, 60, 61, 28, 62, 63, 30, 64, 65, 31, 66, 67, 32, 68, 69, 70, 71, 35, 72, 73, 74, 36, 75, 76, 77, 78, 79, 80, 81, 82 }, order { double, double, single, single, double, double, 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, 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, single, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 153846, 10, -4 }, { 136526, 10, -4 }, { 171167, 10, -4 }, { 119205, 10, -4 }, { 122866, 10, -4 }, { 132866, 10, -4 }, { 157507, 10, -4 }, { 167507, 10, -4 }, { 148846, 10, -4 }, { 158846, 10, -4 }, { 131526, 10, -4 }, { 141526, 10, -4 }, { 83312, 10, -4 }, { 88312, 10, -4 }, { 145186, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 74651, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 1403, 10, -3 }, { 83312, 10, -4 }, { 1403, 10, -3 }, { 91402, 10, -4 }, { 75222, 10, -4 }, { 5369, 10, -4 }, { 78312, 10, -4 }, { 9419, 10, -3 }, { 162507, 10, -4 }, { 127866, 10, -4 }, { 4655, 10, -3 }, { 42565, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 68112, 10, -4 }, { 72097, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 63871, 10, -4 }, { 59885, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 76772, 10, -4 }, { 80757, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 72531, 10, -4 }, { 68546, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 85432, 10, -4 }, { 89417, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 97298, 10, -4 }, { 69325, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 74667, 10, -4 }, { 99205, 10, -4 }, { 97834, 10, -4 }, { 89174, 10, -4 } }, y { { 81932, 10, -4 }, { 81932, 10, -4 }, { 91932, 10, -4 }, { 91932, 10, -4 }, { 78272, 10, -4 }, { 95592, 10, -4 }, { 95592, 10, -4 }, { 78272, 10, -4 }, { 90592, 10, -4 }, { 73272, 10, -4 }, { 73272, 10, -4 }, { 90592, 10, -4 }, { 140369, 10, -4 }, { 155758, 10, -4 }, { 76932, 10, -4 }, { 80369, 10, -4 }, { 70369, 10, -4 }, { 85369, 10, -4 }, { 65369, 10, -4 }, { 95369, 10, -4 }, { 55369, 10, -4 }, { 100369, 10, -4 }, { 50369, 10, -4 }, { 110369, 10, -4 }, { 40369, 10, -4 }, { 115369, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 125369, 10, -4 }, { 20369, 10, -4 }, { 130369, 10, -4 }, { 10369, 10, -4 }, { 146247, 10, -4 }, { 146247, 10, -4 }, { 5369, 10, -4 }, { 155758, 10, -4 }, { 163848, 10, -4 }, { 86932, 10, -4 }, { 86932, 10, -4 }, { 86195, 10, -4 }, { 79293, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 79543, 10, -4 }, { 86446, 10, -4 }, { 71195, 10, -4 }, { 64293, 10, -4 }, { 101195, 10, -4 }, { 94293, 10, -4 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 94543, 10, -4 }, { 101446, 10, -4 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 116195, 10, -4 }, { 109293, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 109543, 10, -4 }, { 116446, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 131195, 10, -4 }, { 124293, 10, -4 }, { 26196, 10, -4 }, { 19293, 10, -4 }, { 124543, 10, -4 }, { 131446, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 144331, 10, -4 }, { 144331, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 160774, 10, -4 }, { 160204, 10, -4 }, { 168864, 10, -4 }, { 167492, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 34 }, aid2 { 33, 34, 33, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 628, 10, 0 } }, { 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 11 }, { 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 19 }, { 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 '00000371F07B39C0600000000000000000000000000160000000000000 000000000000018000001D04004000000800C102142F90170C1002A0001027647000802D1112A0 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 "bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecyl-imi dazol-1-ium" }, { 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 "bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimid azol-1-ium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimid azol-1-ium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecyl-imi dazol-1-ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "ditriflylazanide;1-methyl-3-stearyl-imidazol-1-ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C22H43N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14- 15-16-17-18-19-24-21-20-23(2)22-24;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h20-22H ,3-19H2,1-2H3;/q+1;-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "DMEDSJKEUMLSKF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 615259918, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C24H43F6N3O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 615736339, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCCCCCCCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(= O)(=O)C(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 "CCCCCCCCCCCCCCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(= O)(=O)C(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 { 948, 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 { 615259918, 10, -6 } } }, count { heavy-atom 39, 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 } }