PC-Compounds ::= { { id { id cid 70198784 }, 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, 115, 116, 117, 118, 119 }, element { br, o, o, 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, 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, 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, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 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, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 37, 39, 39, 39, 41, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 45, 46, 46 }, aid2 { 47, 38, 111, 38, 40, 112, 40, 48, 119, 48, 9, 10, 49, 50, 11, 51, 52, 12, 53, 54, 13, 55, 56, 14, 57, 58, 15, 59, 60, 16, 61, 62, 17, 63, 64, 21, 65, 66, 28, 67, 68, 19, 20, 69, 70, 22, 71, 72, 25, 73, 74, 33, 75, 76, 29, 77, 78, 24, 26, 79, 80, 27, 81, 82, 32, 83, 84, 30, 85, 86, 31, 87, 88, 38, 89, 90, 34, 91, 92, 35, 93, 94, 36, 95, 96, 37, 97, 98, 99, 100, 101, 35, 102, 103, 39, 104, 105, 40, 106, 107, 108, 109, 110, 42, 43, 45, 44, 48, 46, 113, 47, 114, 115, 116, 117, 47, 118 }, order { single, single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 34, ltop 29, lbottom 102, right 35, rtop 30, rbottom 103, parity any, type planar } }, 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, 115, 116, 117, 118, 119 }, conformers { { x { { 107647, 10, -4 }, { 2702, 10, -3 }, { 3568, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 98987, 10, -4 }, { 81666, 10, -4 }, { 96302, 10, -4 }, { 87642, 10, -4 }, { 104962, 10, -4 }, { 78982, 10, -4 }, { 113623, 10, -4 }, { 70321, 10, -4 }, { 122283, 10, -4 }, { 61661, 10, -4 }, { 130943, 10, -4 }, { 53001, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 139603, 10, -4 }, { 74651, 10, -4 }, { 126613, 10, -4 }, { 135273, 10, -4 }, { 4001, 10, -3 }, { 117953, 10, -4 }, { 143933, 10, -4 }, { 4434, 10, -3 }, { 83312, 10, -4 }, { 109292, 10, -4 }, { 152594, 10, -4 }, { 3135, 10, -3 }, { 148264, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 161254, 10, -4 }, { 2269, 10, -3 }, { 3568, 10, -3 }, { 169914, 10, -4 }, { 1403, 10, -3 }, { 81666, 10, -4 }, { 90326, 10, -4 }, { 81666, 10, -4 }, { 98987, 10, -4 }, { 73006, 10, -4 }, { 90326, 10, -4 }, { 98987, 10, -4 }, { 90326, 10, -4 }, { 100287, 10, -4 }, { 92317, 10, -4 }, { 83656, 10, -4 }, { 91627, 10, -4 }, { 100977, 10, -4 }, { 108948, 10, -4 }, { 82967, 10, -4 }, { 74996, 10, -4 }, { 117608, 10, -4 }, { 109637, 10, -4 }, { 66336, 10, -4 }, { 74306, 10, -4 }, { 118297, 10, -4 }, { 126268, 10, -4 }, { 65646, 10, -4 }, { 57676, 10, -4 }, { 134928, 10, -4 }, { 126958, 10, -4 }, { 49016, 10, -4 }, { 56986, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 135618, 10, -4 }, { 143589, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 130598, 10, -4 }, { 122628, 10, -4 }, { 131288, 10, -4 }, { 139258, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 147919, 10, -4 }, { 139948, 10, -4 }, { 48326, 10, -4 }, { 40355, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 148608, 10, -4 }, { 156579, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 151364, 10, -4 }, { 153633, 10, -4 }, { 145164, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 165239, 10, -4 }, { 157269, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 166814, 10, -4 }, { 175284, 10, -4 }, { 173014, 10, -4 }, { 21651, 10, -4 }, { 0, 10, 0 }, { 76297, 10, -4 }, { 104356, 10, -4 }, { 76106, 10, -4 }, { 67637, 10, -4 }, { 69906, 10, -4 }, { 90326, 10, -4 }, { 98987, 10, -4 } }, y { { 62, 10, -2 }, { 824, 10, -2 }, { 674, 10, -2 }, { 122769, 10, -4 }, { 107769, 10, -4 }, { 412, 10, -2 }, { 412, 10, -2 }, { 824, 10, -2 }, { 774, 10, -2 }, { 774, 10, -2 }, { 824, 10, -2 }, { 824, 10, -2 }, { 774, 10, -2 }, { 774, 10, -2 }, { 824, 10, -2 }, { 824, 10, -2 }, { 774, 10, -2 }, { 122769, 10, -4 }, { 117769, 10, -4 }, { 117769, 10, -4 }, { 774, 10, -2 }, { 122769, 10, -4 }, { 122769, 10, -4 }, { 117769, 10, -4 }, { 122769, 10, -4 }, { 117769, 10, -4 }, { 122769, 10, -4 }, { 824, 10, -2 }, { 117769, 10, -4 }, { 122769, 10, -4 }, { 117769, 10, -4 }, { 117769, 10, -4 }, { 824, 10, -2 }, { 122769, 10, -4 }, { 117769, 10, -4 }, { 122769, 10, -4 }, { 122769, 10, -4 }, { 774, 10, -2 }, { 117769, 10, -4 }, { 117769, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 362, 10, -2 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 11302, 10, -3 }, { 11302, 10, -3 }, { 11302, 10, -3 }, { 11302, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 11302, 10, -3 }, { 11302, 10, -3 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 11302, 10, -3 }, { 11302, 10, -3 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 11302, 10, -3 }, { 11302, 10, -3 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 11302, 10, -3 }, { 11302, 10, -3 }, { 11302, 10, -3 }, { 11302, 10, -3 }, { 77031, 10, -4 }, { 855, 10, -2 }, { 87769, 10, -4 }, { 128969, 10, -4 }, { 111569, 10, -4 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 127519, 10, -4 }, { 1124, 10, -2 }, { 114669, 10, -4 }, { 123139, 10, -4 }, { 793, 10, -2 }, { 119669, 10, -4 }, { 81, 10, -2 }, { 243, 10, -2 }, { 31569, 10, -4 }, { 293, 10, -2 }, { 20831, 10, -4 }, { 0, 10, 0 }, { 474, 10, -2 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 34, 41, 41, 42, 43, 44, 46 }, aid2 { 35, 42, 43, 44, 46, 47, 47 } } } } } }, 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 { 559, 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 6 }, { 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 3 }, { 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 29 }, { 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 '00000371F07C38000010000000000000000000000000000000003000 00000000000000010000001A0040080001AC00809800320880000200880220D208000200002400 040888010008E808263280151080710024C001089B9788C8A08E82000010001000000400002000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-bromo-2-methyl-benzoic acid;nonadec-10-enoic acid;tetradecanoic acid" }, { 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 "5-bromo-2-methylbenzoic acid;10-nonadecenoic acid;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-bromo-2-methylbenzoic acid;nonadec-10-enoic acid;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-bromo-2-methylbenzoic acid;nonadec-10-enoic acid;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-bromanyl-2-methyl-benzoic acid;nonadec-10-enoic acid;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-bromo-2-methyl-benzoic acid;myristic acid;nonadec-10-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H36O2.C14H28O2.C8H7BrO2/c1-2-3-4-5-6-7-8-9-10- 11-12-13-14-15-16-17-18-19(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-5-2- 3-6(9)4-7(5)8(10)11/h9-10H,2-8,11-18H2,1H3,(H,20,21);2-13H2,1H3,(H,15,16);2-4H ,1H3,(H,10,11)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YZTMLVSPGKVOAA-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 "738.44340" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C41H71BrO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "739.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCC(=O)O.CC1=C(C=C(C= C1)Br)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCC(=O)O.CC1=C(C=C(C= C1)Br)C(=O)O" }, { 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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "738.44340" } }, count { heavy-atom 48, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 3, tautomers -1 } } }