PC-Compounds ::= { { id { id cid 69631933 }, 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, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114 }, element { 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, 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 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, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 26, 30, 35, 30, 38, 4, 5, 41, 42, 6, 43, 44, 7, 45, 46, 9, 47, 48, 13, 49, 50, 10, 11, 51, 52, 15, 53, 54, 12, 55, 56, 14, 57, 58, 16, 59, 60, 18, 61, 62, 17, 63, 64, 20, 65, 66, 19, 67, 68, 21, 69, 70, 22, 71, 72, 23, 73, 74, 24, 75, 76, 25, 77, 78, 26, 79, 80, 27, 81, 82, 28, 83, 84, 29, 85, 86, 87, 88, 30, 89, 90, 31, 91, 92, 32, 93, 94, 33, 95, 96, 34, 97, 98, 36, 99, 100, 37, 101, 102, 38, 103, 39, 104, 105, 40, 106, 107, 108, 109, 110, 111, 112, 113, 114 }, order { 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, 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, 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, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114 }, conformers { { x { { 97942, 10, -4 }, { 102942, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 166369, 10, -4 }, { 54641, 10, -4 }, { 156858, 10, -4 }, { 173801, 10, -4 }, { 149427, 10, -4 }, { 80622, 10, -4 }, { 183311, 10, -4 }, { 54641, 10, -4 }, { 139916, 10, -4 }, { 190743, 10, -4 }, { 89282, 10, -4 }, { 132485, 10, -4 }, { 45981, 10, -4 }, { 200253, 10, -4 }, { 89282, 10, -4 }, { 122974, 10, -4 }, { 45981, 10, -4 }, { 207685, 10, -4 }, { 97942, 10, -4 }, { 115543, 10, -4 }, { 3732, 10, -3 }, { 217195, 10, -4 }, { 106032, 10, -4 }, { 3732, 10, -3 }, { 224627, 10, -4 }, { 2866, 10, -3 }, { 234137, 10, -4 }, { 89852, 10, -4 }, { 2866, 10, -3 }, { 241569, 10, -4 }, { 92942, 10, -4 }, { 2, 10, 0 }, { 251079, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 163458, 10, -4 }, { 171255, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 159769, 10, -4 }, { 151973, 10, -4 }, { 176711, 10, -4 }, { 168915, 10, -4 }, { 146516, 10, -4 }, { 154313, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 1804, 10, -2 }, { 188197, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 142827, 10, -4 }, { 135031, 10, -4 }, { 193653, 10, -4 }, { 185857, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 129574, 10, -4 }, { 137371, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 197342, 10, -4 }, { 205139, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 125885, 10, -4 }, { 118089, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 210595, 10, -4 }, { 202799, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 112632, 10, -4 }, { 120429, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 214284, 10, -4 }, { 222081, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 227537, 10, -4 }, { 219741, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 231226, 10, -4 }, { 239023, 10, -4 }, { 83956, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 244479, 10, -4 }, { 236683, 10, -4 }, { 89298, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 249163, 10, -4 }, { 256976, 10, -4 }, { 252995, 10, -4 } }, y { { 50156, 10, -4 }, { 65545, 10, -4 }, { -4843, 10, -4 }, { -9843, 10, -4 }, { 5157, 10, -4 }, { -19844, 10, -4 }, { 10156, 10, -4 }, { 63748, 10, -4 }, { -24844, 10, -4 }, { 66838, 10, -4 }, { 70439, 10, -4 }, { 60146, 10, -4 }, { 20156, 10, -4 }, { 67349, 10, -4 }, { -34844, 10, -4 }, { 63237, 10, -4 }, { 7404, 10, -3 }, { 25156, 10, -4 }, { 56545, 10, -4 }, { -39844, 10, -4 }, { 7095, 10, -3 }, { 35156, 10, -4 }, { 59636, 10, -4 }, { -49844, 10, -4 }, { 77641, 10, -4 }, { 40156, 10, -4 }, { 52944, 10, -4 }, { -54844, 10, -4 }, { 74551, 10, -4 }, { 56034, 10, -4 }, { -64844, 10, -4 }, { 81242, 10, -4 }, { -69844, 10, -4 }, { 78152, 10, -4 }, { 56034, 10, -4 }, { -79844, 10, -4 }, { 84843, 10, -4 }, { 65545, 10, -4 }, { -84843, 10, -4 }, { 81753, 10, -4 }, { -1067, 10, -3 }, { -3767, 10, -4 }, { -4017, 10, -4 }, { -1092, 10, -3 }, { 10983, 10, -4 }, { 408, 10, -3 }, { -2567, 10, -3 }, { -18767, 10, -4 }, { 433, 10, -3 }, { 11233, 10, -4 }, { 58273, 10, -4 }, { 5993, 10, -3 }, { -19017, 10, -4 }, { -2592, 10, -3 }, { 72312, 10, -4 }, { 70655, 10, -4 }, { 75913, 10, -4 }, { 74256, 10, -4 }, { 54672, 10, -4 }, { 56329, 10, -4 }, { 25983, 10, -4 }, { 1908, 10, -3 }, { 61874, 10, -4 }, { 63532, 10, -4 }, { -4067, 10, -3 }, { -33767, 10, -4 }, { 68711, 10, -4 }, { 67054, 10, -4 }, { 79514, 10, -4 }, { 77857, 10, -4 }, { 1933, 10, -3 }, { 26233, 10, -4 }, { 51071, 10, -4 }, { 52728, 10, -4 }, { -34017, 10, -4 }, { -4092, 10, -3 }, { 65476, 10, -4 }, { 67133, 10, -4 }, { 40983, 10, -4 }, { 3408, 10, -3 }, { 6511, 10, -3 }, { 63453, 10, -4 }, { -5567, 10, -3 }, { -48767, 10, -4 }, { 83116, 10, -4 }, { 81458, 10, -4 }, { 3433, 10, -3 }, { 41233, 10, -4 }, { 4747, 10, -3 }, { 49127, 10, -4 }, { -49017, 10, -4 }, { -5592, 10, -3 }, { 69077, 10, -4 }, { 70734, 10, -4 }, { -7067, 10, -3 }, { -63767, 10, -4 }, { 86717, 10, -4 }, { 85059, 10, -4 }, { -64017, 10, -4 }, { -7092, 10, -3 }, { 72678, 10, -4 }, { 74335, 10, -4 }, { 54118, 10, -4 }, { -8567, 10, -3 }, { -78767, 10, -4 }, { 90318, 10, -4 }, { 88661, 10, -4 }, { 70561, 10, -4 }, { -79474, 10, -4 }, { -87944, 10, -4 }, { -90213, 10, -4 }, { 75857, 10, -4 }, { 79837, 10, -4 }, { 8765, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 35 }, aid2 { 30, 35, 30, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 464, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 33 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07F00000000000000000000000000000001600000000000 00000000000000018000001C00000000000800C103042F90170C1000A0001227640000802D1112 A00940003830008048020088001400000800028000211080800000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-heptadecyl-1-octadecyl-imidazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-heptadecyl-1-octadecylimidazole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-heptadecyl-1-octadecylimidazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-heptadecyl-1-octadecylimidazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-heptadecyl-1-octadecyl-imidazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-heptadecyl-1-stearyl-imidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C38H74N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29 -31-33-36-40-37-35-39-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35 ,37H,3-34,36H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MXBDTTJHWLCSGK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 176, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "558.58520037" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C38H74N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCCN1C=CN=C1CCCCCCCCCCCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCCN1C=CN=C1CCCCCCCCCCCCCCCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 178, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "558.58520037" } }, count { heavy-atom 40, 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 -1 } } }