PC-Compounds ::= { { id { id cid 399362 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, o, o, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32 }, aid2 { 13, 27, 14, 28, 19, 20, 29, 31, 30, 32, 11, 19, 41, 12, 20, 42, 15, 17, 43, 16, 18, 44, 16, 21, 22, 15, 23, 24, 17, 19, 25, 18, 20, 26, 33, 34, 35, 36, 37, 38, 39, 40, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 29, 63, 64, 30, 65, 66, 67, 68, 69, 70, 32, 71, 72, 73, 74 }, order { single, single, single, single, double, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 19, bottom 17, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 20, bottom 18, below 26, parity counterclockwise, 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, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -24984, 10, -4 }, { 15939, 10, -4 }, { -17017, 10, -4 }, { 11229, 10, -4 }, { -28998, 10, -4 }, { -5772, 10, -4 }, { -11875, 10, -4 }, { 29131, 10, -4 }, { 2088, 10, -4 }, { 15453, 10, -4 }, { -6994, 10, -4 }, { 26337, 10, -4 }, { -20884, 10, -4 }, { 25825, 10, -4 }, { 14659, 10, -4 }, { 4278, 10, -4 }, { -8743, 10, -4 }, { 26667, 10, -4 }, { -16548, 10, -4 }, { 21212, 10, -4 }, { -18686, 10, -4 }, { -1719, 10, -4 }, { 2376, 10, -3 }, { 39006, 10, -4 }, { -31999, 10, -4 }, { 39757, 10, -4 }, { -3768, 10, -3 }, { 16267, 10, -4 }, { -36671, 10, -4 }, { 2327, 10, -4 }, { -26584, 10, -4 }, { -18781, 10, -4 }, { 17536, 10, -4 }, { 13159, 10, -4 }, { 7846, 10, -4 }, { 223, 10, -4 }, { -11786, 10, -4 }, { -5237, 10, -4 }, { 2835, 10, -3 }, { 35572, 10, -4 }, { -12071, 10, -4 }, { 37084, 10, -4 }, { 3611, 10, -4 }, { 18947, 10, -4 }, { -15524, 10, -4 }, { -26934, 10, -4 }, { -22714, 10, -4 }, { 2651, 10, -4 }, { 5843, 10, -4 }, { -9836, 10, -4 }, { 31913, 10, -4 }, { 1448, 10, -3 }, { 22966, 10, -4 }, { 41515, 10, -4 }, { 47669, 10, -4 }, { 37673, 10, -4 }, { -28305, 10, -4 }, { -36399, 10, -4 }, { -40116, 10, -4 }, { 42259, 10, -4 }, { 40257, 10, -4 }, { 47601, 10, -4 }, { -45105, 10, -4 }, { -40593, 10, -4 }, { 23295, 10, -4 }, { 19473, 10, -4 }, { -46646, 10, -4 }, { -31688, 10, -4 }, { 2928, 10, -4 }, { -2192, 10, -4 }, { -20791, 10, -4 }, { -36138, 10, -4 }, { -23839, 10, -4 }, { -17837, 10, -4 } }, y { { -7707, 10, -4 }, { 19095, 10, -4 }, { 62, 10, -4 }, { 104, 10, -2 }, { 19633, 10, -4 }, { 33384, 10, -4 }, { -21281, 10, -4 }, { -436, 10, -3 }, { -15466, 10, -4 }, { -1129, 10, -3 }, { -18003, 10, -4 }, { -11612, 10, -4 }, { -18222, 10, -4 }, { 10075, 10, -4 }, { -21751, 10, -4 }, { -7266, 10, -4 }, { -25083, 10, -4 }, { -1865, 10, -4 }, { -1206, 10, -3 }, { 5541, 10, -4 }, { -12835, 10, -4 }, { -30987, 10, -4 }, { -1909, 10, -4 }, { -19719, 10, -4 }, { -28674, 10, -4 }, { 16612, 10, -4 }, { -1621, 10, -4 }, { 32585, 10, -4 }, { 13076, 10, -4 }, { 38587, 10, -4 }, { 33376, 10, -4 }, { 39285, 10, -4 }, { -29047, 10, -4 }, { -27268, 10, -4 }, { -5644, 10, -4 }, { 2286, 10, -4 }, { -28983, 10, -4 }, { -33521, 10, -4 }, { 1904, 10, -4 }, { -7801, 10, -4 }, { -31116, 10, -4 }, { -767, 10, -3 }, { -10291, 10, -4 }, { -20304, 10, -4 }, { -11061, 10, -4 }, { -20053, 10, -4 }, { -3419, 10, -4 }, { -29067, 10, -4 }, { -35908, 10, -4 }, { -38246, 10, -4 }, { 5357, 10, -4 }, { 375, 10, -3 }, { -7324, 10, -4 }, { -26818, 10, -4 }, { -13126, 10, -4 }, { -25414, 10, -4 }, { -37799, 10, -4 }, { -31429, 10, -4 }, { -2485, 10, -3 }, { 21494, 10, -4 }, { 24258, 10, -4 }, { 9312, 10, -4 }, { -6685, 10, -4 }, { -2445, 10, -4 }, { 38177, 10, -4 }, { 33079, 10, -4 }, { 17572, 10, -4 }, { 14198, 10, -4 }, { 49479, 10, -4 }, { 35955, 10, -4 }, { 34146, 10, -4 }, { 38603, 10, -4 }, { 37112, 10, -4 }, { 5012, 10, -3 } }, z { { 17111, 10, -4 }, { -14542, 10, -4 }, { -7305, 10, -4 }, { 9989, 10, -4 }, { 8468, 10, -4 }, { -572, 10, -4 }, { -14509, 10, -4 }, { 10331, 10, -4 }, { 17147, 10, -4 }, { -19322, 10, -4 }, { -28074, 10, -4 }, { 22949, 10, -4 }, { 8253, 10, -4 }, { -9333, 10, -4 }, { 21092, 10, -4 }, { -27824, 10, -4 }, { 15095, 10, -4 }, { -19305, 10, -4 }, { -5274, 10, -4 }, { 4684, 10, -4 }, { -36655, 10, -4 }, { -34517, 10, -4 }, { 34629, 10, -4 }, { 26472, 10, -4 }, { 6411, 10, -4 }, { -8634, 10, -4 }, { 14669, 10, -4 }, { -9834, 10, -4 }, { 18566, 10, -4 }, { -11145, 10, -4 }, { 11324, 10, -4 }, { -346, 10, -4 }, { 13406, 10, -4 }, { 30459, 10, -4 }, { -38081, 10, -4 }, { -24378, 10, -4 }, { 24887, 10, -4 }, { 9036, 10, -4 }, { -29482, 10, -4 }, { -16864, 10, -4 }, { -12006, 10, -4 }, { 4964, 10, -4 }, { 8526, 10, -4 }, { -2255, 10, -3 }, { -46996, 10, -4 }, { -36839, 10, -4 }, { -32775, 10, -4 }, { -44378, 10, -4 }, { -28308, 10, -4 }, { -35832, 10, -4 }, { 35565, 10, -4 }, { 33405, 10, -4 }, { 44125, 10, -4 }, { 18502, 10, -4 }, { 27772, 10, -4 }, { 35738, 10, -4 }, { 1613, 10, -4 }, { 1606, 10, -3 }, { 127, 10, -4 }, { -18119, 10, -4 }, { -806, 10, -4 }, { -6365, 10, -4 }, { 20911, 10, -4 }, { 4146, 10, -4 }, { -16092, 10, -4 }, { 624, 10, -4 }, { 18941, 10, -4 }, { 28257, 10, -4 }, { -10157, 10, -4 }, { -2077, 10, -3 }, { 2059, 10, -3 }, { 12469, 10, -4 }, { -9821, 10, -4 }, { 946, 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 "0006180200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 965219, 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 { 71078, 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 { "10165383 225 16953940061877898476", "10721379 63 16615282861525734103", "10816530 23 17774454870171227824", "11578080 2 16733253574094878652", "12107698 1 17979656828283403862", "12156800 1 17035030813937658150", "12293681 4 17830482787746435164", "12717326 25 16977819986109364618", "13615921 28 17974552891318398448", "13642711 20 16824168127530434531", "14251757 17 17333974891477133407", "14279260 333 17685805771100022276", "15274700 242 18259991479526427452", "15403338 16 18044099179624433987", "16114785 44 17687701049497763792", "17921350 177 18335433326313551349", "19930381 70 15603166043788637257", "20397935 3 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double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1200588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3521, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 4, 2, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 -0.9", "11 0.3", "12 0.3", "13 0.34", "14 0.34", "15 0.27", "16 0.27", "17 0.27", "18 0.27", "19 0.57", "2 -0.56", "20 0.57", "27 0.28", "28 0.28", "29 0.28", "3 -0.57", "30 0.28", "31 0.28", "32 0.28", "4 -0.57", "41 0.37", "42 0.37", "43 0.36", "44 0.36", "5 -0.56", "6 -0.56", "7 -0.73", "8 -0.73", "9 -0.9" } }, { 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 { 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 { "14", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 11 21 22 hydrophobe", "3 12 23 24 hydrophobe" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }