PC-Compound ::= { id { id cid 53300836 }, 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 }, element { f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28 }, aid2 { 28, 28, 28, 22, 27, 29, 58, 29, 9, 12, 16, 13, 16, 10, 13, 11, 30, 31, 14, 32, 33, 15, 34, 35, 17, 18, 36, 37, 19, 38, 39, 40, 20, 41, 42, 21, 43, 44, 22, 23, 45, 46, 47, 48, 49, 50, 24, 25, 51, 26, 52, 26, 53, 54, 55, 56, 57, 29 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, single, double, 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 }, conformers { { x { { 33021, 10, -4 }, { 36681, 10, -4 }, { 46681, 10, -4 }, { 1403, 10, -3 }, { 59002, 10, -4 }, { 50341, 10, -4 }, { 4001, 10, -3 }, { 3501, 10, -3 }, { 48101, 10, -4 }, { 57611, 10, -4 }, { 65043, 10, -4 }, { 4001, 10, -3 }, { 4501, 10, -3 }, { 74553, 10, -4 }, { 3135, 10, -3 }, { 3192, 10, -3 }, { 50888, 10, -4 }, { 81985, 10, -4 }, { 3135, 10, -3 }, { 46821, 10, -4 }, { 91495, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 41681, 10, -4 }, { 50341, 10, -4 }, { 547, 10, -2 }, { 62497, 10, -4 }, { 67953, 10, -4 }, { 60157, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 71642, 10, -4 }, { 79439, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 26024, 10, -4 }, { 55195, 10, -4 }, { 56028, 10, -4 }, { 84895, 10, -4 }, { 77099, 10, -4 }, { 52485, 10, -4 }, { 44299, 10, -4 }, { 41157, 10, -4 }, { 89579, 10, -4 }, { 97392, 10, -4 }, { 93411, 10, -4 }, { 4538, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 64371, 10, -4 } }, y { { 366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 6986, 10, -3 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 9486, 10, -3 }, { 110249, 10, -4 }, { 100738, 10, -4 }, { 97648, 10, -4 }, { 104339, 10, -4 }, { 8486, 10, -3 }, { 110249, 10, -4 }, { 101249, 10, -4 }, { 7986, 10, -3 }, { 100738, 10, -4 }, { 118339, 10, -4 }, { 10794, 10, -3 }, { 6986, 10, -3 }, { 127474, 10, -4 }, { 10485, 10, -3 }, { 6486, 10, -3 }, { 6486, 10, -3 }, { 5486, 10, -3 }, { 5486, 10, -3 }, { 4986, 10, -3 }, { 6486, 10, -3 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 92174, 10, -4 }, { 93831, 10, -4 }, { 109814, 10, -4 }, { 108156, 10, -4 }, { 79034, 10, -4 }, { 85937, 10, -4 }, { 95775, 10, -4 }, { 97432, 10, -4 }, { 85686, 10, -4 }, { 78784, 10, -4 }, { 98822, 10, -4 }, { 113879, 10, -4 }, { 121806, 10, -4 }, { 113415, 10, -4 }, { 111757, 10, -4 }, { 129996, 10, -4 }, { 133138, 10, -4 }, { 124953, 10, -4 }, { 98954, 10, -4 }, { 102934, 10, -4 }, { 110747, 10, -4 }, { 6796, 10, -3 }, { 5176, 10, -3 }, { 5176, 10, -3 }, { 4366, 10, -3 }, { 7023, 10, -3 }, { 6176, 10, -3 }, { 59491, 10, -4 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 19, 19, 22, 23, 24, 25 }, aid2 { 9, 16, 13, 16, 13, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 381, 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 7 }, { 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 1 }, { 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 '00000371E07B3180000000000000000000000000000160000000300000 00000000000001C000001F00000800000C0CC19E16379E970C1600A80324F36C0002882D3130A0 09D8003E58888C6E22C4B91B9430202CC013C8E827B0C0A00E0000000000080000000000000010 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 "4-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-pentyl-imidazole;2,2, 2-trifluoroacetic acid" }, { 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 "4-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2 -trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2 -trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-pentyl-imidazole;2,2, 2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "5-amyl-4-ethyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-t rifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C19H28N2O.C2HF3O2/c1-4-6-7-11-18-17(5-2)20-15-21(18 )14-13-16-10-8-9-12-19(16)22-3;3-2(4,5)1(6)7/h8-10,12,15H,4-7,11,13-14H2,1-3H3 ;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "GWKMECMXQASUJB-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 { 414213027, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C21H29F3N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 41446177, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)CC.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)CC.C(=O)(C(F)(F)F)O" }, { 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 { 644, 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 { 414213027, 10, -6 } } }, count { heavy-atom 29, 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 } }