PC-Compounds ::= { { id { id cid 57109260 }, 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 }, element { br, br, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 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, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 18, 22, 56, 22, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 19, 47, 48, 20, 21, 49, 50, 22, 51, 52, 53, 54, 55 }, order { 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, single, single, single, single, single, single, 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 }, conformers { { x { { 144904, 10, -4 }, { 154904, 10, -4 }, { 175885, 10, -4 }, { 167224, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 3732, 10, -3 }, { 149904, 10, -4 }, { 2866, 10, -3 }, { 158564, 10, -4 }, { 2, 10, 0 }, { 167224, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 181254, 10, -4 } }, y { { 933, 10, -3 }, { -799, 10, -3 }, { 567, 10, -3 }, { -933, 10, -3 }, { -433, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { 567, 10, -3 }, { -433, 10, -3 }, { 67, 10, -3 }, { -908, 10, -3 }, { -908, 10, -3 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { -908, 10, -3 }, { -908, 10, -3 }, { -908, 10, -3 }, { -908, 10, -3 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { -908, 10, -3 }, { -908, 10, -3 }, { -908, 10, -3 }, { -908, 10, -3 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { -908, 10, -3 }, { -908, 10, -3 }, { -908, 10, -3 }, { -908, 10, -3 }, { 5419, 10, -4 }, { 5419, 10, -4 }, { 10419, 10, -4 }, { 10419, 10, -4 }, { 1039, 10, -4 }, { -743, 10, -3 }, { -9699, 10, -4 }, { 257, 10, -3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 268, 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 2 }, { 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 1 }, { 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 16 }, { 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 '00000371F07830000018000000000000000000000000000000000000 00000000000000000000001A004008000188008080000208000002000800009008000000000000 0000000100002000001200000000400004000000000188C8A08000000000000000000000000000 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 "3,3-dibromooctadecanoic 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 "3,3-dibromooctadecanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,3-dibromooctadecanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,3-dibromooctadecanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,3-bis(bromanyl)octadecanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,3-dibromostearic 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/C18H34Br2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15- 18(19,20)16-17(21)22/h2-16H2,1H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DLGRZBOUROGMTA-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 { 9, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.09051" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H34Br2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCC(CC(=O)O)(Br)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCC(CC(=O)O)(Br)Br" }, { 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 { 373, 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 "440.09256" } }, count { heavy-atom 22, 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 } } }