PC-Compounds ::= { { id { id cid 9939880 }, 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 }, element { br, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 45, 45, 45 }, aid2 { 43, 44, 102, 44, 46, 103, 46, 8, 10, 12, 13, 9, 11, 14, 15, 9, 47, 48, 49, 50, 11, 16, 17, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 18, 63, 19, 64, 19, 20, 21, 22, 65, 23, 66, 23, 24, 67, 25, 26, 33, 68, 34, 69, 28, 29, 70, 71, 30, 72, 73, 31, 74, 75, 32, 76, 77, 35, 78, 79, 36, 80, 81, 37, 84, 37, 85, 38, 82, 83, 39, 86, 87, 44, 40, 88, 89, 41, 90, 91, 42, 92, 93, 43, 94, 95, 45, 96, 97, 46, 98, 99, 100, 101 }, order { single, single, single, double, single, single, 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, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 43, above 1, top 41, bottom 46, below 98, parity any, type tetrahedral } }, 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 }, conformers { { x { { 126613, 10, -4 }, { 25994, 10, -4 }, { 34712, 10, -4 }, { 143933, 10, -4 }, { 135273, 10, -4 }, { 113497, 10, -4 }, { 113497, 10, -4 }, { 122558, 10, -4 }, { 122558, 10, -4 }, { 104558, 10, -4 }, { 104558, 10, -4 }, { 118397, 10, -4 }, { 108397, 10, -4 }, { 118397, 10, -4 }, { 108397, 10, -4 }, { 95897, 10, -4 }, { 95897, 10, -4 }, { 87237, 10, -4 }, { 87237, 10, -4 }, { 78298, 10, -4 }, { 78298, 10, -4 }, { 69237, 10, -4 }, { 69237, 10, -4 }, { 60596, 10, -4 }, { 60635, 10, -4 }, { 51917, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 48671, 10, -4 }, { 91972, 10, -4 }, { 51994, 10, -4 }, { 43276, 10, -4 }, { 4001, 10, -3 }, { 100632, 10, -4 }, { 43314, 10, -4 }, { 3135, 10, -3 }, { 109292, 10, -4 }, { 2269, 10, -3 }, { 117953, 10, -4 }, { 1403, 10, -3 }, { 126613, 10, -4 }, { 34673, 10, -4 }, { 5369, 10, -4 }, { 135273, 10, -4 }, { 128666, 10, -4 }, { 124648, 10, -4 }, { 124648, 10, -4 }, { 128666, 10, -4 }, { 123801, 10, -4 }, { 121434, 10, -4 }, { 112992, 10, -4 }, { 11373, 10, -3 }, { 105235, 10, -4 }, { 103064, 10, -4 }, { 112992, 10, -4 }, { 121434, 10, -4 }, { 123801, 10, -4 }, { 103064, 10, -4 }, { 105235, 10, -4 }, { 11373, 10, -3 }, { 95897, 10, -4 }, { 95897, 10, -4 }, { 78369, 10, -4 }, { 78369, 10, -4 }, { 6388, 10, -3 }, { 66016, 10, -4 }, { 51893, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 52018, 10, -4 }, { 37894, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 121244, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 20636, 10, -4 }, { 149303, 10, -4 } }, y { { 0, 10, 0 }, { 90017, 10, -4 }, { 104984, 10, -4 }, { 1, 10, 0 }, { 25, 10, -1 }, { 79989, 10, -4 }, { 59296, 10, -4 }, { 74851, 10, -4 }, { 64434, 10, -4 }, { 74642, 10, -4 }, { 64642, 10, -4 }, { 88706, 10, -4 }, { 88591, 10, -4 }, { 50578, 10, -4 }, { 50694, 10, -4 }, { 79642, 10, -4 }, { 59642, 10, -4 }, { 74642, 10, -4 }, { 64642, 10, -4 }, { 79989, 10, -4 }, { 59296, 10, -4 }, { 74851, 10, -4 }, { 64434, 10, -4 }, { 79884, 10, -4 }, { 89884, 10, -4 }, { 74917, 10, -4 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 94917, 10, -4 }, { 79951, 10, -4 }, { 1, 10, 0 }, { 15, 10, -1 }, { 89951, 10, -4 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 94984, 10, -4 }, { 1, 10, 0 }, { 15, 10, -1 }, { 7379, 10, -3 }, { 80688, 10, -4 }, { 58597, 10, -4 }, { 65495, 10, -4 }, { 85669, 10, -4 }, { 94111, 10, -4 }, { 91744, 10, -4 }, { 91753, 10, -4 }, { 93924, 10, -4 }, { 85429, 10, -4 }, { 47541, 10, -4 }, { 45174, 10, -4 }, { 53616, 10, -4 }, { 53856, 10, -4 }, { 45361, 10, -4 }, { 47532, 10, -4 }, { 85842, 10, -4 }, { 53442, 10, -4 }, { 86189, 10, -4 }, { 53096, 10, -4 }, { 61314, 10, -4 }, { 92963, 10, -4 }, { 68717, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 101117, 10, -4 }, { 76871, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 69, 10, -2 }, { 15369, 10, -4 }, { 69, 10, -2 }, { 4631, 10, -4 }, { 93138, 10, -4 }, { 131, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 10, 10, 11, 16, 17, 18, 18, 19, 20, 21, 22, 24, 24, 25, 26, 33, 34, 43 }, aid2 { 11, 16, 17, 18, 19, 19, 20, 21, 22, 23, 23, 25, 26, 33, 34, 37, 37, 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 762, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 16 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07C38000010000000000000000000000000000000003060 C1800000000000C15400001A0040080001CE008098003208C0000200880220D208000200002400 000888010008E828263280151080710024C00108998788C8F08FC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-bromohexadecanoic acid;4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-bromohexadecanoic acid;4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-bromohexadecanoic acid;4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-bromohexadecanoic acid;4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-bromanylhexadecanoic acid;4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-bromopalmitic acid;4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26O2.C16H31BrO2/c1-24(2)11-12-25(3,4)22-15-20 -13-18(9-10-19(20)14-21(22)24)16-5-7-17(8-6-16)23(26)27;1-2-3-4-5-6-7-8-9-10-1 1-12-13-14-15(17)16(18)19/h5-10,13-15H,11-12H2,1-4H3,(H,26,27);15H,2-14H2,1H3, (H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WZTOTQGFEDOPFO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "692.34402" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C41H57BrO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "693.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCC(C(=O)O)Br.CC1(CCC(C2=C1C=C3C=CC(=CC3=C2)C4 =CC=C(C=C4)C(=O)O)(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCC(C(=O)O)Br.CC1(CCC(C2=C1C=C3C=CC(=CC3=C2)C4 =CC=C(C=C4)C(=O)O)(C)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 746, 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 "692.34402" } }, count { heavy-atom 46, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }