PC-Compound ::= { id { id cid 2335 }, 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 }, element { o, o, 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, 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 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 19, 26, 23, 27, 13, 14, 17, 18, 6, 7, 8, 9, 6, 10, 11, 12, 31, 32, 15, 16, 33, 37, 38, 34, 35, 36, 45, 46, 47, 42, 43, 44, 39, 40, 41, 19, 48, 49, 20, 50, 51, 21, 52, 22, 53, 54, 55, 56, 57, 58, 59, 60, 61, 24, 25, 23, 62, 23, 63, 28, 64, 29, 65, 27, 66, 67, 68, 69, 30, 70, 30, 71, 72 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 55762, 10, -4 }, { 61962, 10, -4 }, { 88162, 10, -4 }, { 81962, 10, -4 }, { 80252, 10, -4 }, { 88722, 10, -4 }, { 90991, 10, -4 }, { 80991, 10, -4 }, { 72522, 10, -4 }, { 70252, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 35981, 10, -4 }, { 29781, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -1433, 10, -3 }, { 567, 10, -3 }, { -3933, 10, -3 }, { 4567, 10, -3 }, { 6067, 10, -3 }, { 5567, 10, -3 }, { 3567, 10, -3 }, { 4567, 10, -3 }, { 4567, 10, -3 }, { 6567, 10, -3 }, { 6933, 10, -3 }, { 5201, 10, -3 }, { -2933, 10, -3 }, { -4933, 10, -3 }, { 3067, 10, -3 }, { 3067, 10, -3 }, { -3933, 10, -3 }, { -3933, 10, -3 }, { -2433, 10, -3 }, { -5433, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { 1567, 10, -3 }, { -4933, 10, -3 }, { -6433, 10, -3 }, { -933, 10, -3 }, { 67, 10, -3 }, { -5433, 10, -3 }, { -6933, 10, -3 }, { -6433, 10, -3 }, { 61496, 10, -4 }, { 54593, 10, -4 }, { 3947, 10, -3 }, { 5187, 10, -3 }, { 4567, 10, -3 }, { 3947, 10, -3 }, { 4567, 10, -3 }, { 5187, 10, -3 }, { 4891, 10, -3 }, { 4664, 10, -3 }, { 5511, 10, -3 }, { 7243, 10, -3 }, { 747, 10, -2 }, { 6623, 10, -3 }, { 603, 10, -2 }, { 6877, 10, -3 }, { 71039, 10, -4 }, { -23504, 10, -4 }, { -30407, 10, -4 }, { -55156, 10, -4 }, { -48254, 10, -4 }, { 3377, 10, -3 }, { 3377, 10, -3 }, { -3313, 10, -3 }, { -3933, 10, -3 }, { -4553, 10, -3 }, { -4553, 10, -3 }, { -3933, 10, -3 }, { -3313, 10, -3 }, { -30156, 10, -4 }, { -23253, 10, -4 }, { 1757, 10, -3 }, { 1757, 10, -3 }, { -4313, 10, -3 }, { -6743, 10, -3 }, { -15156, 10, -4 }, { -8254, 10, -4 }, { 6496, 10, -4 }, { -407, 10, -4 }, { -5123, 10, -3 }, { -7553, 10, -3 }, { -6743, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 15, 16, 20, 20, 21, 22, 24, 25, 28, 29 }, aid2 { 15, 16, 21, 22, 24, 25, 23, 23, 28, 29, 30, 30 } } } } } }, charge 1, 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 { 466, 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 2 }, { 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 0 }, { 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 12 }, { 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 '00000371F07A3000000000000000000000000000000000000000306000 000000000000014000001E00000000000E04E19806320683000400800220420000820800202000 0888000E0C880F262284B11B873828E4C0119AA80790C0F00FA000000000000000400000000000 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 "benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]e thoxy]ethyl]ammonium" }, { 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 "dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-yl )phenoxy]ethoxy]ethyl]ammonium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy ]ethoxy]ethyl]azanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-yl )phenoxy]ethoxy]ethyl]azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]e thoxy]ethyl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24) 30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SIYLLGKDQZGJHK-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 { 67, 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 { 412321555, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C27H42NO2+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 41262788, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2" }, { 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 { 185, 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 { 412321555, 10, -6 } } }, count { heavy-atom 30, 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 } }