PC-Compounds ::= { { id { id cid 22118182 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 2, 3, 4, 8, 49, 6, 8, 9, 10, 11, 8, 12, 13, 14, 15, 24, 12, 18, 16, 17, 25, 19, 20, 21, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 22, 39, 23, 40, 41, 42, 43, 44, 45, 46, 23, 47, 48 }, order { single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, 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, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -26799, 10, -4 }, { -36152, 10, -4 }, { -25667, 10, -4 }, { -31564, 10, -4 }, { 502, 10, -4 }, { 1312, 10, -3 }, { -9804, 10, -4 }, { -10938, 10, -4 }, { -648, 10, -4 }, { 14451, 10, -4 }, { 2521, 10, -3 }, { 2817, 10, -4 }, { -22316, 10, -4 }, { 5602, 10, -4 }, { 5397, 10, -4 }, { 33895, 10, -4 }, { 33698, 10, -4 }, { 27071, 10, -4 }, { 4145, 10, -4 }, { -23597, 10, -4 }, { -2339, 10, -3 }, { 28204, 10, -4 }, { 16764, 10, -4 }, { -10297, 10, -4 }, { 23299, 10, -4 }, { -31638, 10, -4 }, { 15801, 10, -4 }, { -17, 10, -3 }, { 5024, 10, -4 }, { 12787, 10, -4 }, { 954, 10, -3 }, { -2666, 10, -4 }, { 39551, 10, -4 }, { 41371, 10, -4 }, { 27794, 10, -4 }, { 41784, 10, -4 }, { 27605, 10, -4 }, { 38763, 10, -4 }, { 36564, 10, -4 }, { -3883, 10, -4 }, { -19485, 10, -4 }, { -34265, 10, -4 }, { -19396, 10, -4 }, { -15779, 10, -4 }, { -23332, 10, -4 }, { -32981, 10, -4 }, { 38016, 10, -4 }, { 17677, 10, -4 }, { -33875, 10, -4 } }, y { { 11984, 10, -4 }, { 2305, 10, -4 }, { 24722, 10, -4 }, { 11253, 10, -4 }, { 12349, 10, -4 }, { 64, 10, -2 }, { -9479, 10, -4 }, { 4425, 10, -4 }, { 27282, 10, -4 }, { -758, 10, -3 }, { 15291, 10, -4 }, { -1564, 10, -3 }, { -17769, 10, -4 }, { 33544, 10, -4 }, { 33654, 10, -4 }, { 13342, 10, -4 }, { 13454, 10, -4 }, { -13739, 10, -4 }, { -29619, 10, -4 }, { -26435, 10, -4 }, { -26529, 10, -4 }, { -27644, 10, -4 }, { -3557, 10, -3 }, { 31676, 10, -4 }, { 25833, 10, -4 }, { -12691, 10, -4 }, { 37358, 10, -4 }, { 42475, 10, -4 }, { 26795, 10, -4 }, { 41465, 10, -4 }, { 26468, 10, -4 }, { 38668, 10, -4 }, { 4087, 10, -4 }, { 21368, 10, -4 }, { 14226, 10, -4 }, { 6171, 10, -4 }, { 1093, 10, -3 }, { 22917, 10, -4 }, { -8713, 10, -4 }, { -36767, 10, -4 }, { -36512, 10, -4 }, { -27941, 10, -4 }, { -2146, 10, -3 }, { -34116, 10, -4 }, { -20176, 10, -4 }, { -31873, 10, -4 }, { -32304, 10, -4 }, { -46394, 10, -4 }, { 2124, 10, -4 } }, z { { -395, 10, -4 }, { 8836, 10, -4 }, { 6487, 10, -4 }, { -14085, 10, -4 }, { -152, 10, -4 }, { -26, 10, -4 }, { -144, 10, -4 }, { -211, 10, -4 }, { -226, 10, -4 }, { 44, 10, -4 }, { 3, 10, -3 }, { -15, 10, -4 }, { -216, 10, -4 }, { -12809, 10, -4 }, { 124, 10, -2 }, { -12498, 10, -4 }, { 1271, 10, -3 }, { 173, 10, -4 }, { 55, 10, -4 }, { 12411, 10, -4 }, { -12798, 10, -4 }, { 243, 10, -4 }, { 184, 10, -4 }, { -1727, 10, -4 }, { 321, 10, -4 }, { -1805, 10, -4 }, { -12034, 10, -4 }, { -15631, 10, -4 }, { -2143, 10, -3 }, { 1032, 10, -3 }, { 19528, 10, -4 }, { 17921, 10, -4 }, { -13354, 10, -4 }, { -12944, 10, -4 }, { -21566, 10, -4 }, { 11894, 10, -4 }, { 21459, 10, -4 }, { 15038, 10, -4 }, { 522, 10, -4 }, { 304, 10, -4 }, { 11705, 10, -4 }, { 1453, 10, -3 }, { 21225, 10, -4 }, { -14463, 10, -4 }, { -21754, 10, -4 }, { -12782, 10, -4 }, { 424, 10, -4 }, { 316, 10, -4 }, { 18431, 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 "01517F2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1349619, 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 { 45752, 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 { "10967382 1 18410857620581224666", "1100329 8 18193840344802254987", "11578080 2 17345449605220544683", "11680986 33 18410012113314215387", "12035759 4 17974602137677139694", "12553582 1 18195529186251997190", "13140716 1 18410572860181633130", "14178342 30 18341325694872895224", "14223421 5 18263926716486860195", "14790565 3 17832448735853960241", "16752209 62 18193550301597578958", "16945 1 18194399987773172518", "19591789 44 17833285481028554491", "20028762 73 17120027967539053470", "20510252 161 18054795245502700248", "20905425 154 18342182163154952286", "22182313 1 18411421738955882046", "2334 1 18410574032660153814", "23419403 2 15963057717477893026", "23559900 14 18270407088662623926", "238 59 17830412350098191431", "2748010 2 18411139151561503686", "350125 39 18409739460237422786", "589210 1 18410572864197031698", "7364860 26 18269551650739810986", "81228 2 17977378339807140290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45957, 10, -2 }, { 514, 10, -2 }, { 489, 10, -2 }, { 114, 10, -2 }, { 12, 10, -2 }, { 114, 10, -2 }, { -7, 10, -2 }, { -47, 10, -2 }, { 4, 10, -2 }, { 11, 10, -2 }, { 7, 10, -2 }, { -11, 10, -2 }, { -42, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 970778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2615, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.49", "11 0.14", "13 0.14", "18 -0.15", "19 -0.15", "2 -0.68", "22 -0.15", "23 -0.15", "3 -0.65", "39 0.15", "4 -0.65", "40 0.15", "47 0.15", "48 0.15", "49 0.5", "5 -0.14", "6 -0.14", "7 -0.14", "8 -0.01", "9 0.14" } }, { 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 { 4, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 11 16 17 hydrophobe", "3 13 20 21 hydrophobe", "3 9 14 15 hydrophobe", "4 1 2 3 4 anion", "6 10 12 18 19 22 23 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 23, 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 1 } } }