PC-Compounds ::= { { id { id cid 3009 }, 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 { f, f, o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11 }, aid2 { 10, 10, 12, 24, 12, 7, 20, 21, 11, 22, 23, 8, 10, 12, 9, 13, 14, 11, 15, 16, 17, 18, 19 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 12, 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 { { 20114, 10, -4 }, { 29712, 10, -4 }, { 7462, 10, -4 }, { 8536, 10, -4 }, { 5789, 10, -4 }, { -4444, 10, -3 }, { 6196, 10, -4 }, { -71, 10, -2 }, { -19731, 10, -4 }, { 18456, 10, -4 }, { -32583, 10, -4 }, { 759, 10, -3 }, { -8121, 10, -4 }, { -6701, 10, -4 }, { -18821, 10, -4 }, { -20759, 10, -4 }, { 17755, 10, -4 }, { -33764, 10, -4 }, { -31852, 10, -4 }, { -1386, 10, -4 }, { 14642, 10, -4 }, { -45402, 10, -4 }, { -52742, 10, -4 }, { 8248, 10, -4 } }, y { { -12315, 10, -4 }, { -486, 10, -3 }, { 11225, 10, -4 }, { 22206, 10, -4 }, { -25, 10, -4 }, { 1073, 10, -4 }, { -2196, 10, -4 }, { -8614, 10, -4 }, { -441, 10, -4 }, { -10867, 10, -4 }, { -6829, 10, -4 }, { 11643, 10, -4 }, { -18522, 10, -4 }, { -1038, 10, -3 }, { 9627, 10, -4 }, { 755, 10, -4 }, { -20828, 10, -4 }, { -16854, 10, -4 }, { -7971, 10, -4 }, { 6793, 10, -4 }, { 3915, 10, -4 }, { 201, 10, -3 }, { -3883, 10, -4 }, { 20174, 10, -4 } }, z { { -12473, 10, -4 }, { 5582, 10, -4 }, { -16176, 10, -4 }, { 3547, 10, -4 }, { 18431, 10, -4 }, { 136, 10, -4 }, { 3897, 10, -4 }, { -737, 10, -4 }, { 2416, 10, -4 }, { 916, 10, -4 }, { -2943, 10, -4 }, { -2595, 10, -4 }, { 3896, 10, -4 }, { -11567, 10, -4 }, { -1833, 10, -4 }, { 13266, 10, -4 }, { 5401, 10, -4 }, { 1322, 10, -4 }, { -13814, 10, -4 }, { 20839, 10, -4 }, { 21602, 10, -4 }, { 10239, 10, -4 }, { -3085, 10, -4 }, { -20114, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000BC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 89472, 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 { 35582, 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 { "10219947 1 18342735212976822810", "12423570 1 16687448877490773574", "12725867 57 18131349700232344753", "12932764 1 17168412840565820771", "14344429 50 18333448759311775099", "16945 1 18341620325503153802", "20233049 118 17822843174618772125", "20339313 130 18342187660902884555", "20653091 64 18040999565650188761", "20820808 20 16370739139976713446", "21524375 3 17174899056641277845", "230 275 17458895059217003805", "3248919 1 13542186138819410967", "3250762 1 16881911025056507170", "5084963 1 18272650147579259195", "5337951 7 17749680669936512443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21071, 10, -2 }, { 483, 10, -2 }, { 148, 10, -2 }, { 116, 10, -2 }, { 631, 10, -2 }, { 7, 10, -1 }, { -4, 10, -2 }, { -102, 10, -2 }, { 21, 10, -2 }, { -84, 10, -2 }, { 16, 10, -2 }, { -56, 10, -2 }, { 7, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 404607, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1282, 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 { 1, 58, 85, 63, 29, 43, 57, 66, 47, 22, 59, 61, 36, 83, 42, 74, 2, 80, 77, 52, 6, 64, 78, 62, 82, 65, 20, 28, 10, 76, 48, 39, 56, 69, 34, 75, 60, 50, 46, 44, 15, 55, 16, 79, 13, 67, 84, 45, 53, 86, 35, 51, 12, 32, 27, 54, 87, 41, 72, 71, 30, 26, 37, 31, 25, 68, 24, 81, 40, 11, 70, 9, 33, 23, 7, 49, 5, 19, 4, 73, 21, 38, 3, 17, 8, 18, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.34", "10 0.68", "11 0.27", "12 0.66", "2 -0.34", "20 0.36", "21 0.36", "22 0.36", "23 0.36", "24 0.5", "3 -0.65", "4 -0.57", "5 -0.99", "6 -0.99", "7 0.33" } }, { 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 { 5, 10, 0 } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 3 4 12 anion" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }