PC-Compounds ::= { { id { id cid 54705741 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 11, 33, 10, 4, 6, 10, 5, 8, 7, 12, 7, 15, 16, 11, 13, 10, 11, 14, 17, 21, 17, 22, 20, 23, 24, 18, 25, 19, 26, 27, 19, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -36648, 10, -4 }, { -649, 10, -3 }, { 1817, 10, -4 }, { -48, 10, -3 }, { 11629, 10, -4 }, { 15483, 10, -4 }, { 21793, 10, -4 }, { -12954, 10, -4 }, { -22505, 10, -4 }, { -878, 10, -3 }, { -24328, 10, -4 }, { 11457, 10, -4 }, { -12907, 10, -4 }, { -34023, 10, -4 }, { 22907, 10, -4 }, { 35884, 10, -4 }, { -888, 10, -4 }, { 36846, 10, -4 }, { 43267, 10, -4 }, { -4108, 10, -3 }, { 20677, 10, -4 }, { -22264, 10, -4 }, { -41152, 10, -4 }, { -30651, 10, -4 }, { 18122, 10, -4 }, { 41038, 10, -4 }, { -1112, 10, -4 }, { 42733, 10, -4 }, { 54111, 10, -4 }, { -45321, 10, -4 }, { -49303, 10, -4 }, { -34236, 10, -4 }, { -43633, 10, -4 } }, y { { -10732, 10, -4 }, { 27064, 10, -4 }, { 5996, 10, -4 }, { -7565, 10, -4 }, { -14201, 10, -4 }, { 833, 10, -3 }, { -4178, 10, -4 }, { -13827, 10, -4 }, { 8839, 10, -4 }, { 15087, 10, -4 }, { -4557, 10, -4 }, { -28264, 10, -4 }, { -27805, 10, -4 }, { 18469, 10, -4 }, { 20265, 10, -4 }, { -4698, 10, -4 }, { -34896, 10, -4 }, { 19459, 10, -4 }, { 7162, 10, -4 }, { 20053, 10, -4 }, { -3396, 10, -3 }, { -33341, 10, -4 }, { 15111, 10, -4 }, { 28306, 10, -4 }, { 29974, 10, -4 }, { -14241, 10, -4 }, { -45755, 10, -4 }, { 28596, 10, -4 }, { 6751, 10, -4 }, { 10639, 10, -4 }, { 27223, 10, -4 }, { 23844, 10, -4 }, { -4078, 10, -4 } }, z { { 1954, 10, -4 }, { 2215, 10, -4 }, { 869, 10, -4 }, { 37, 10, -3 }, { -507, 10, -4 }, { 318, 10, -4 }, { -545, 10, -4 }, { 686, 10, -4 }, { 2161, 10, -4 }, { 1786, 10, -4 }, { 1647, 10, -4 }, { -1127, 10, -4 }, { 6, 10, -3 }, { 3139, 10, -4 }, { 495, 10, -4 }, { -1242, 10, -4 }, { -832, 10, -4 }, { -21, 10, -3 }, { -1069, 10, -4 }, { -10167, 10, -4 }, { -1823, 10, -4 }, { 261, 10, -4 }, { 10769, 10, -4 }, { 6601, 10, -4 }, { 1159, 10, -4 }, { -1916, 10, -4 }, { -1307, 10, -4 }, { -84, 10, -4 }, { -1608, 10, -4 }, { -13795, 10, -4 }, { -9217, 10, -4 }, { -17836, 10, -4 }, { 293, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BE4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 509296, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35832, 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 { "10319926 262 18055332877710784144", "10411042 1 17257935321849286606", "10608611 8 18269274732702386840", "10693767 8 17770771321560809223", "10967382 1 18194966231813321202", "1100329 8 18120935010051280107", "11370993 70 18410005520486726957", "11578080 2 12419216228290566196", "11680986 33 18265623069565364899", "12173636 292 18266738159150027254", "12553582 1 17329998404723101806", "12730499 353 18263927649122569309", "13140716 1 18265623091351262683", "13380535 76 18411135792738634210", "13583140 156 17023170673776158936", "138480 1 17618222801953328875", "13897977 150 18338235938766433321", "14790565 3 18339656636802641025", "15042514 8 18049165771601504482", "15196674 1 18410857663757828896", "15309172 13 18339371789690559936", "15442244 35 18410009953641906730", "16087824 20 18051131690767735183", "16752209 62 18339352088833899882", "16945 1 18123193394275897187", "18186145 218 18271255949381173716", "19591789 44 18411423937752284227", "20510252 161 18271813466016317249", "21267235 1 18338247066984609722", "21524375 3 18334294270789719650", "22182313 1 18338816540877458583", "2334 1 18339363079491446224", "23402539 116 18199462332391175231", "23419403 2 16757140253464419785", "23493267 7 17967531280998118185", "23558518 356 18117558642392618834", "23559900 14 18272655650007410700", "238 59 17539932158402423469", "25 1 18337388227853991189", "2748010 2 18410303501254689199", "3091708 16 9121756812904242403", "335352 9 18338517409485067886", "350125 39 18337961202403603553", "352729 6 18412269432345245434", "474 4 18267584602936574521", "5104073 3 18409730664407970216", "54173680 148 18050289464184910882", "58051976 378 18269271266352432260", "58807428 26 18410576145688949634", "7364860 26 18123753045631384918", "81228 2 17904755935909919906", "8272917 22 18124877846374889517", "84936 182 18129092316929780009", "9709674 26 18271534207801867934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 653, 10, -2 }, { 367, 10, -2 }, { 67, 10, -2 }, { 45, 10, -2 }, { 207, 10, -2 }, { 5, 10, -2 }, { -44, 10, -1 }, { 65, 10, -2 }, { -73, 10, -2 }, { 12, 10, -2 }, { -23, 10, -2 }, { -11, 10, -2 }, { 34, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 901067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.53", "10 0.56", "11 0.05", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "21 0.15", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.29", "33 0.45", "4 -0.15", "6 -0.15", "8 0.03", "9 -0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 1 donor", "1 2 acceptor", "1 20 hydrophobe", "5 3 4 5 6 7 rings", "6 3 4 8 9 10 11 rings", "6 4 5 8 12 13 17 rings", "6 6 7 15 16 18 19 rings" } } }, count { heavy-atom 20, 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 3 } } }