PC-Compound ::= { id { id cid 53377449 }, 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 }, element { br, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 14, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 13, 15, 11, 16, 8, 11, 26, 13, 16, 31, 12, 13, 9, 22, 23, 10, 24, 25, 27, 28, 29, 12, 15, 16, 17, 18, 30, 19, 20, 32, 21, 33, 21, 34, 35 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single } }, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -33936, 10, -4 }, { 6376, 10, -4 }, { 46963, 10, -4 }, { -11691, 10, -4 }, { 38921, 10, -4 }, { -106, 10, -2 }, { 12709, 10, -4 }, { 51668, 10, -4 }, { 57773, 10, -4 }, { 49108, 10, -4 }, { 37591, 10, -4 }, { 23741, 10, -4 }, { 2793, 10, -4 }, { -31902, 10, -4 }, { 1994, 10, -3 }, { -17123, 10, -4 }, { -40498, 10, -4 }, { -37109, 10, -4 }, { -54301, 10, -4 }, { -50913, 10, -4 }, { -5951, 10, -3 }, { 58503, 10, -4 }, { 50124, 10, -4 }, { 59396, 10, -4 }, { 67595, 10, -4 }, { 30586, 10, -4 }, { 39483, 10, -4 }, { 47205, 10, -4 }, { 54157, 10, -4 }, { 2503, 10, -3 }, { -16459, 10, -4 }, { -30558, 10, -4 }, { -61159, 10, -4 }, { -54969, 10, -4 }, { -70257, 10, -4 } }, y { { 15823, 10, -4 }, { -25473, 10, -4 }, { -14768, 10, -4 }, { 13895, 10, -4 }, { 6976, 10, -4 }, { -9611, 10, -4 }, { -3845, 10, -4 }, { 13477, 10, -4 }, { 16991, 10, -4 }, { 26566, 10, -4 }, { -6831, 10, -4 }, { -1198, 10, -3 }, { -12351, 10, -4 }, { 2703, 10, -4 }, { -25121, 10, -4 }, { 2961, 10, -4 }, { 7938, 10, -4 }, { -3019, 10, -4 }, { 745, 10, -3 }, { -3508, 10, -4 }, { 1727, 10, -4 }, { 6948, 10, -4 }, { 22532, 10, -4 }, { 7871, 10, -4 }, { 21577, 10, -4 }, { 12779, 10, -4 }, { 22051, 10, -4 }, { 35783, 10, -4 }, { 29251, 10, -4 }, { -34643, 10, -4 }, { -17866, 10, -4 }, { -7096, 10, -4 }, { 11477, 10, -4 }, { -7952, 10, -4 }, { 1348, 10, -4 } }, z { { 23629, 10, -4 }, { -141, 10, -4 }, { 3867, 10, -4 }, { 728, 10, -4 }, { 4695, 10, -4 }, { -629, 10, -4 }, { 1744, 10, -4 }, { 5973, 10, -4 }, { -7541, 10, -4 }, { -15599, 10, -4 }, { 3732, 10, -4 }, { 2195, 10, -4 }, { 361, 10, -4 }, { -1994, 10, -4 }, { 1055, 10, -4 }, { -417, 10, -4 }, { 7663, 10, -4 }, { -13599, 10, -4 }, { 5716, 10, -4 }, { -15547, 10, -4 }, { -589, 10, -3 }, { 1151, 10, -3 }, { 11937, 10, -4 }, { -13407, 10, -4 }, { -5925, 10, -4 }, { 4387, 10, -4 }, { -18195, 10, -4 }, { -10008, 10, -4 }, { -24934, 10, -4 }, { 911, 10, -4 }, { -1631, 10, -4 }, { -21257, 10, -4 }, { 13127, 10, -4 }, { -24589, 10, -4 }, { -741, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E79A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 357021, 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 { 40596, 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 { "10090160 65 18334008389271352842", "10595046 47 18060413595412510895", "10670039 82 18200886106177626968", "10763959 59 17894907387602158716", "10912923 1 18130500838986157059", "11045977 3 16370728149482742944", "12107183 9 16980691862908861899", "12236239 1 18130784538977096103", "12390115 104 18266475354691797986", "12523318 42 15430329073976036593", "13583140 156 16660358199161390488", "13631057 29 18197489826539482991", "14251764 30 12967127241912871893", "14251764 75 17753624734748636556", "14341114 328 18202562856481398113", "14528608 73 18272646865775787100", "14767858 380 18271235127558811463", "14774955 27 18260829336670939212", "14787075 74 18341607114410513867", "14840074 17 18335140912028640933", "15183329 4 16415209966126017500", "15342168 16 18188209909545050054", "15806764 133 14476949065649963411", "17834072 33 17917704699925048299", "17844677 252 18189617150641253092", "19784866 140 12463579469117718182", "204376 136 18334857233754812242", "20567600 234 17168147887568435188", "21033648 29 16950277378108087135", "21033650 10 16773256023284494794", "2297311 6 16056880247873451977", "23559900 14 15719676424939568770", "245318 6 17678756741497280324", "312425 54 14056988443479575888", "3472631 163 18264777734877698276", "34797466 226 15769488832672899544", "474 4 18335421287751783232", "543368 44 18202280333865249577", "6034566 193 17826249650715388764" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40556, 10, -2 }, { 1517, 10, -2 }, { 238, 10, -2 }, { 144, 10, -2 }, { 363, 10, -2 }, { 34, 10, -2 }, { -15, 10, -2 }, { -752, 10, -2 }, { 306, 10, -2 }, { 342, 10, -2 }, { -5, 10, -2 }, { -124, 10, -2 }, { -86, 10, -2 }, { -28, 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 { 839631, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 69, 68, 14, 49, 65, 47, 70, 37, 22, 62, 24, 18, 43, 50, 53, 35, 48, 71, 20, 58, 57, 4, 56, 23, 60, 55, 34, 66, 30, 54, 6, 64, 5, 17, 46, 67, 36, 63, 51, 12, 33, 19, 7, 61, 59, 21, 52, 10, 44, 45, 32, 40, 31, 28, 9, 13, 25, 27, 42, 16, 26, 29, 11, 39, 41, 8, 15, 38, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "26", "1 -0.11", "11 0.72", "12 0.14", "13 0.54", "14 0.09", "15 -0.01", "16 0.54", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "26 0.37", "3 -0.57", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.73", "6 -0.49", "7 -0.57", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 hydrophobe", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 7 12 13 15 rings", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 6 } }