PC-Compound ::= { id { id cid 44409351 }, 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 }, element { bi, cl, cl, f, f, f, f, f, f, f, f, f, 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 } }, bonds { aid1 { 1, 1, 1, 1, 1, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 2, 3, 13, 14, 15, 32, 32, 32, 33, 33, 33, 31, 31, 31, 16, 20, 18, 19, 17, 21, 24, 36, 22, 34, 23, 35, 26, 38, 27, 39, 25, 37, 28, 40, 29, 41, 30, 42, 28, 43, 29, 44, 30, 45, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 51602, 10, -4 }, { 61112, 10, -4 }, { 42091, 10, -4 }, { 93054, 10, -4 }, { 90355, 10, -4 }, { 79171, 10, -4 }, { 51602, 10, -4 }, { 41602, 10, -4 }, { 61602, 10, -4 }, { 22212, 10, -4 }, { 2, 10, 0 }, { 3618, 10, -3 }, { 51602, 10, -4 }, { 59892, 10, -4 }, { 45724, 10, -4 }, { 42941, 10, -4 }, { 49791, 10, -4 }, { 6888, 10, -3 }, { 59194, 10, -4 }, { 60262, 10, -4 }, { 35778, 10, -4 }, { 43913, 10, -4 }, { 7717, 10, -3 }, { 42941, 10, -4 }, { 29901, 10, -4 }, { 67485, 10, -4 }, { 60262, 10, -4 }, { 33968, 10, -4 }, { 76473, 10, -4 }, { 51602, 10, -4 }, { 2809, 10, -3 }, { 84763, 10, -4 }, { 51602, 10, -4 }, { 55957, 10, -4 }, { 69312, 10, -4 }, { 37572, 10, -4 }, { 33257, 10, -4 }, { 53622, 10, -4 }, { 65631, 10, -4 }, { 46435, 10, -4 }, { 82743, 10, -4 }, { 37572, 10, -4 }, { 23735, 10, -4 }, { 67052, 10, -4 }, { 65631, 10, -4 } }, y { { 4775, 10, -4 }, { 1684, 10, -4 }, { 1684, 10, -4 }, { 32734, 10, -4 }, { 18852, 10, -4 }, { 35433, 10, -4 }, { -45225, 10, -4 }, { -35225, 10, -4 }, { -35225, 10, -4 }, { 45225, 10, -4 }, { 31257, 10, -4 }, { 43013, 10, -4 }, { -5225, 10, -4 }, { 10366, 10, -4 }, { 12865, 10, -4 }, { -10225, 10, -4 }, { 22, 10, -1 }, { 5983, 10, -4 }, { 20342, 10, -4 }, { -10225, 10, -4 }, { 1182, 10, -3 }, { 3009, 10, -3 }, { 11575, 10, -4 }, { -20225, 10, -4 }, { 1991, 10, -3 }, { 25934, 10, -4 }, { -20225, 10, -4 }, { 29045, 10, -4 }, { 2155, 10, -3 }, { -25225, 10, -4 }, { 37135, 10, -4 }, { 27142, 10, -4 }, { -35225, 10, -4 }, { 22648, 10, -4 }, { -202, 10, -4 }, { -7125, 10, -4 }, { 6155, 10, -4 }, { 2306, 10, -3 }, { -7125, 10, -4 }, { 35754, 10, -4 }, { 8857, 10, -4 }, { -23325, 10, -4 }, { 19262, 10, -4 }, { 32119, 10, -4 }, { -23325, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 16, 20, 18, 19, 17, 21, 24, 22, 23, 26, 27, 25, 28, 29, 30, 28, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 574, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07801C00600000000000000200000000000000000003060C0 000000000000015000001900000000000C00801810300080000000800220420000020000200000 0888000000880820228011108020002080000888070080000E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "dichloro-tris[4-(trifluoromethyl)phenyl]bismuth" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "dichloro-tris[4-(trifluoromethyl)phenyl]bismuth" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "dichloro-tris[4-(trifluoromethyl)phenyl]bismuth" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "bis(chloranyl)-tris[4-(trifluoromethyl)phenyl]bismuth" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "dichloro-tris[4-(trifluoromethyl)phenyl]bismuth" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/3C7H4F3.Bi.2ClH/c3*8-7(9,10)6-4-2-1-3-5-6;;;/h3*2-5 H;;2*1H/q;;;+2;;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "VOZWPVZQISDWJM-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 713997633, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C21H12BiCl2F9" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 715192009, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC(=CC=C1C(F)(F)F)[Bi](C2=CC=C(C=C2)C(F)(F)F)(C3=CC=C(C=C 3)C(F)(F)F)(Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC(=CC=C1C(F)(F)F)[Bi](C2=CC=C(C=C2)C(F)(F)F)(C3=CC=C(C=C 3)C(F)(F)F)(Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 713997633, 10, -6 } } }, count { heavy-atom 33, 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 } }