PC-Compounds ::= { { id { id cid 206 }, 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 }, element { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12 }, aid2 { 9, 11, 7, 20, 8, 21, 10, 22, 11, 23, 12, 24, 8, 9, 13, 10, 14, 12, 15, 11, 16, 17, 18, 19 }, order { 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 7, above 2, top 8, bottom 9, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 7, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 8, bottom 11, below 16, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 10, below 17, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, 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 }, conformers { { x { { -6679, 10, -4 }, { -887, 10, -3 }, { 18623, 10, -4 }, { 28609, 10, -4 }, { 11222, 10, -4 }, { -33742, 10, -4 }, { -3727, 10, -4 }, { 10856, 10, -4 }, { -12211, 10, -4 }, { 16082, 10, -4 }, { 6388, 10, -4 }, { -2655, 10, -3 }, { -4248, 10, -4 }, { 12066, 10, -4 }, { -12548, 10, -4 }, { 17952, 10, -4 }, { 5967, 10, -4 }, { -26916, 10, -4 }, { -31564, 10, -4 }, { -8514, 10, -4 }, { 14973, 10, -4 }, { 27165, 10, -4 }, { 14876, 10, -4 }, { -29192, 10, -4 } }, y { { 11587, 10, -4 }, { -24483, 10, -4 }, { -20693, 10, -4 }, { 5414, 10, -4 }, { 26552, 10, -4 }, { 9717, 10, -4 }, { -1247, 10, -3 }, { -10709, 10, -4 }, { -621, 10, -4 }, { 3151, 10, -4 }, { 14132, 10, -4 }, { -1577, 10, -4 }, { -13522, 10, -4 }, { -12487, 10, -4 }, { -98, 10, -4 }, { 3598, 10, -4 }, { 15141, 10, -4 }, { -1535, 10, -4 }, { -10581, 10, -4 }, { -23615, 10, -4 }, { -29356, 10, -4 }, { 4989, 10, -4 }, { 25033, 10, -4 }, { 17652, 10, -4 } }, z { { 257, 10, -3 }, { -3388, 10, -4 }, { 4696, 10, -4 }, { -4619, 10, -4 }, { 2574, 10, -4 }, { -1865, 10, -4 }, { 23, 10, -2 }, { -194, 10, -3 }, { -2375, 10, -4 }, { 1839, 10, -4 }, { -2534, 10, -4 }, { 274, 10, -3 }, { 13206, 10, -4 }, { -12697, 10, -4 }, { -13343, 10, -4 }, { 12636, 10, -4 }, { -1344, 10, -3 }, { 13685, 10, -4 }, { -922, 10, -4 }, { -13066, 10, -4 }, { 22, 10, -2 }, { -14227, 10, -4 }, { 11448, 10, -4 }, { 144, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000000CE00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 275671, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60963, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12423570 1 17341548688410200606", "16945 1 18338792415782022985", "18185500 45 18410572903041433514", "193761 8 18122905588311858698", "21040471 1 18339079405607498497", "23235685 24 18410853278337711372", "2334 1 17834396004942031816", "23402655 69 18267854013893658469", "23552423 10 18120089751981225934", "23559900 14 18270413797459679636", "241688 4 17978794506319527824", "2748010 2 18194117417474202524", "5084963 1 17769667725561077874", "5255222 1 18335976562245387725", "528862 383 18261390018417527851", "528886 8 18411416206831951673", "53812653 166 18412823616180991792", "63268167 104 18410859824078808769", "66348 1 18411141294496697448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 359, 10, -2 }, { 242, 10, -2 }, { 65, 10, -2 }, { 175, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -75, 10, -2 }, { -13, 10, -2 }, { -7, 10, -1 }, { 1, 10, -1 }, { -3, 10, -2 }, { 3, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 421584, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1233, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 26, 5, 62, 60, 49, 57, 8, 17, 59, 44, 39, 50, 6, 51, 32, 64, 43, 41, 31, 24, 56, 11, 58, 30, 53, 16, 28, 18, 46, 42, 13, 12, 23, 36, 29, 19, 1, 25, 45, 27, 20, 34, 35, 2, 38, 54, 63, 48, 47, 33, 21, 37, 7, 10, 40, 15, 55, 22, 14, 52, 9, 3, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.56", "10 0.28", "11 0.56", "12 0.28", "2 -0.68", "20 0.4", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.68", "7 0.28", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 22, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "6 1 7 8 9 10 11 rings" } } }, count { heavy-atom 12, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }