PC-Compound ::= { id { id cid 21597607 }, 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 }, element { br, br, 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, 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, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 30, 30, 30, 31, 31, 31 }, aid2 { 14, 15, 25, 28, 27, 28, 29, 30, 29, 9, 10, 12, 14, 11, 13, 15, 16, 24, 32, 17, 24, 33, 18, 25, 34, 19, 25, 35, 20, 22, 21, 23, 17, 20, 36, 21, 37, 19, 22, 38, 23, 39, 26, 40, 26, 41, 27, 42, 27, 43, 28, 44, 45, 29, 46, 31, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, 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 } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 13, below 15, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 16, bottom 24, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 24, below 33, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 18, bottom 25, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 19, bottom 25, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 8, bottom 20, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 9, bottom 21, below 23, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 17, bottom 20, below 36, parity any, type tetrahedral }, tetrahedral { center 17, above 11, top 16, bottom 21, below 37, parity any, type tetrahedral }, tetrahedral { center 18, above 12, top 19, bottom 22, below 38, parity any, type tetrahedral }, tetrahedral { center 19, above 13, top 18, bottom 23, below 39, parity any, type tetrahedral }, tetrahedral { center 20, above 14, top 16, bottom 26, below 40, parity any, type tetrahedral }, tetrahedral { center 21, above 15, top 17, bottom 26, below 41, parity any, type tetrahedral }, tetrahedral { center 22, above 14, top 18, bottom 27, below 42, parity any, type tetrahedral }, tetrahedral { center 23, above 15, top 19, bottom 27, below 43, 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 }, conformers { { x { { 35718, 10, -4 }, { 75484, 10, -4 }, { 65426, 10, -4 }, { 2, 10, 0 }, { 81049, 10, -4 }, { 32283, 10, -4 }, { 26902, 10, -4 }, { 51898, 10, -4 }, { 56252, 10, -4 }, { 59988, 10, -4 }, { 66243, 10, -4 }, { 48802, 10, -4 }, { 46579, 10, -4 }, { 43808, 10, -4 }, { 65543, 10, -4 }, { 56898, 10, -4 }, { 59945, 10, -4 }, { 38861, 10, -4 }, { 30856, 10, -4 }, { 46898, 10, -4 }, { 51898, 10, -4 }, { 35781, 10, -4 }, { 22861, 10, -4 }, { 68852, 10, -4 }, { 55597, 10, -4 }, { 43851, 10, -4 }, { 25899, 10, -4 }, { 71235, 10, -4 }, { 34345, 10, -4 }, { 22778, 10, -4 }, { 20716, 10, -4 }, { 64663, 10, -4 }, { 70238, 10, -4 }, { 46357, 10, -4 }, { 45047, 10, -4 }, { 63098, 10, -4 }, { 65178, 10, -4 }, { 40769, 10, -4 }, { 29547, 10, -4 }, { 50542, 10, -4 }, { 51898, 10, -4 }, { 41681, 10, -4 }, { 16966, 10, -4 }, { 73666, 10, -4 }, { 54351, 10, -4 }, { 42889, 10, -4 }, { 16582, 10, -4 }, { 21904, 10, -4 }, { 26783, 10, -4 }, { 19437, 10, -4 }, { 14649, 10, -4 } }, y { { -5272, 10, -4 }, { -3859, 10, -4 }, { -32963, 10, -4 }, { -8973, 10, -4 }, { -26926, 10, -4 }, { 20714, 10, -4 }, { 4251, 10, -4 }, { -17028, 10, -4 }, { -26069, 10, -4 }, { -1115, 10, -3 }, { -25138, 10, -4 }, { -26474, 10, -4 }, { -29025, 10, -4 }, { -1115, 10, -3 }, { -4948, 10, -4 }, { -1639, 10, -4 }, { 7823, 10, -4 }, { -26466, 10, -4 }, { -3226, 10, -3 }, { -1639, 10, -4 }, { 13659, 10, -4 }, { -17014, 10, -4 }, { -26452, 10, -4 }, { -15449, 10, -4 }, { -33606, 10, -4 }, { 7823, 10, -4 }, { -17048, 10, -4 }, { -25007, 10, -4 }, { 10929, 10, -4 }, { 23821, 10, -4 }, { 33606, 10, -4 }, { -7077, 10, -4 }, { -29879, 10, -4 }, { -32172, 10, -4 }, { -23018, 10, -4 }, { -1631, 10, -4 }, { 11148, 10, -4 }, { -32364, 10, -4 }, { -3832, 10, -3 }, { -6655, 10, -4 }, { 19859, 10, -4 }, { -1892, 10, -3 }, { -28373, 10, -4 }, { -11542, 10, -4 }, { -3968, 10, -3 }, { 13948, 10, -4 }, { 23615, 10, -4 }, { 17683, 10, -4 }, { 34885, 10, -4 }, { 39673, 10, -4 }, { 32328, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, aid2 { 14, 8, 24, 24, 25, 25, 1, 2, 10, 11, 12, 13, 26, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 112, 10, 1 } }, { 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 5 }, { 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 '00000371E0783800001800000000000000000000000183060C18000000 00068D180000000000001A00400000018F14A08002020800000400080080900800000000000000 00000100002000001200000002000004000000000188CCF0CF8000000000000000800004000020 000188000C400000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C24H20Br2O5/c1-2-30-19(28)8-11-3-4-10-7-9(3)21-15-5 -6-14(17(27)13(5)23(11,21)25)24(26,12(4)8)22(10,21)16(6)18(15)31-20(7)29/h3-16 ,18H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "MLOKJKAHXLJTGQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 17, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 547965701, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H20Br2O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 5482206, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1C2C3C4C1C5(C6C7C8C9C1C7C55C4C(C3C59C2(C8C6=O)Br)C( =O)O1)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1C2C3C4C1C5(C6C7C8C9C1C7C55C4C(C3C59C2(C8C6=O)Br)C( =O)O1)Br" }, { 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 { 697, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 545967748, 10, -6 } } }, count { heavy-atom 31, atom-chiral 16, atom-chiral-def 0, atom-chiral-undef 16, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }