PC-Compounds ::= { { id { id cid 70192475 }, 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 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 12, 21, 14, 22, 7, 17, 9, 17, 17, 32, 33, 7, 9, 10, 8, 11, 15, 13, 12, 23, 16, 18, 14, 14, 24, 19, 25, 20, 26, 27, 28, 29, 20, 30, 31, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -24649, 10, -4 }, { -43814, 10, -4 }, { 1369, 10, -3 }, { -9564, 10, -4 }, { 7368, 10, -4 }, { -3579, 10, -4 }, { 9742, 10, -4 }, { 20866, 10, -4 }, { -13161, 10, -4 }, { -7456, 10, -4 }, { 26257, 10, -4 }, { -20956, 10, -4 }, { -266, 10, -2 }, { -30536, 10, -4 }, { 26187, 10, -4 }, { 36969, 10, -4 }, { 3664, 10, -4 }, { 20816, 10, -4 }, { 369, 10, -2 }, { 42292, 10, -4 }, { -1418, 10, -3 }, { -50256, 10, -4 }, { 321, 10, -4 }, { -34242, 10, -4 }, { 2211, 10, -3 }, { 41294, 10, -4 }, { 10466, 10, -4 }, { 21273, 10, -4 }, { 26567, 10, -4 }, { 41043, 10, -4 }, { 50631, 10, -4 }, { 181, 10, -4 }, { 17163, 10, -4 }, { -8225, 10, -4 }, { -8018, 10, -4 }, { -18933, 10, -4 }, { -60753, 10, -4 }, { -45657, 10, -4 }, { -49791, 10, -4 } }, y { { -25756, 10, -4 }, { -5627, 10, -4 }, { 21118, 10, -4 }, { 27435, 10, -4 }, { 43671, 10, -4 }, { 4214, 10, -4 }, { 825, 10, -3 }, { -1033, 10, -4 }, { 14482, 10, -4 }, { -9295, 10, -4 }, { -5836, 10, -4 }, { -12657, 10, -4 }, { 10833, 10, -4 }, { -2579, 10, -4 }, { -5156, 10, -4 }, { -14765, 10, -4 }, { 30049, 10, -4 }, { -1638, 10, -4 }, { -14086, 10, -4 }, { -18891, 10, -4 }, { -35449, 10, -4 }, { -7283, 10, -4 }, { -16839, 10, -4 }, { 18592, 10, -4 }, { -1512, 10, -4 }, { -18617, 10, -4 }, { -5002, 10, -4 }, { 9244, 10, -4 }, { -5936, 10, -4 }, { -17299, 10, -4 }, { -25845, 10, -4 }, { 50775, 10, -4 }, { 46154, 10, -4 }, { -35011, 10, -4 }, { -34697, 10, -4 }, { -45312, 10, -4 }, { -9753, 10, -4 }, { -15463, 10, -4 }, { 1996, 10, -4 } }, z { { 2387, 10, -4 }, { 2236, 10, -4 }, { 1143, 10, -4 }, { 1296, 10, -4 }, { 829, 10, -4 }, { 1629, 10, -4 }, { 141, 10, -3 }, { 1431, 10, -4 }, { 156, 10, -3 }, { 1906, 10, -4 }, { -10502, 10, -4 }, { 2116, 10, -4 }, { 1774, 10, -4 }, { 205, 10, -3 }, { 13648, 10, -4 }, { -10219, 10, -4 }, { 1102, 10, -4 }, { -23781, 10, -4 }, { 13931, 10, -4 }, { 1998, 10, -4 }, { 2437, 10, -4 }, { -1038, 10, -3 }, { 1944, 10, -4 }, { 1732, 10, -4 }, { 23049, 10, -4 }, { -19415, 10, -4 }, { -24962, 10, -4 }, { -24911, 10, -4 }, { -32059, 10, -4 }, { 23443, 10, -4 }, { 222, 10, -3 }, { 789, 10, -4 }, { 676, 10, -4 }, { -6748, 10, -4 }, { 11462, 10, -4 }, { 2661, 10, -4 }, { -857, 10, -3 }, { -16014, 10, -4 }, { -16169, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F0D5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95311, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40632, 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 17979891850060250898", "10967382 1 18338517542238631225", "11578080 2 17532066381293510732", "11582403 64 16040768863442106424", "12236239 1 17677338204167381354", "12363563 72 18412546487631796941", "12553582 1 18339093634739581434", "12788726 201 18262809454044021570", "13083527 12 17763439000774471218", "13140716 1 18338520871323926939", "14022347 108 18267609955753917831", "14115302 16 18041001747393614687", "14178342 30 17985554346915218049", "14223421 5 17833836345265907699", "14790565 3 18051431568687714305", "14863182 85 16821377558423780295", "15848700 24 18343861113025850023", "16752209 62 18261950730946163067", "16945 1 18410862053277507675", "17349148 13 17988646328595466839", "1813 80 18272094881053383037", "20028762 73 18202003270385065199", "20369508 70 18335976558177202083", "20510252 161 18126281939813628216", "20600515 1 18342736308209197464", "20645477 70 18196089065651578303", "20905425 154 17908710874887295580", "21197605 99 13940490135836350418", "21421861 104 17760650660819732027", "23184049 29 18337952401883745322", "232386 152 18408604747305433246", "23366157 5 17971752426396519829", "23402539 116 18270953540781179439", "23419403 2 17176817614669475868", "23557571 272 18200600203131273388", "23559900 14 18341329014908748130", "2748010 2 18049165759190738971", "3084891 72 18194118512880611043", "3091708 16 9354786212205196904", "314173 41 18409736195977836410", "34934 24 18339079423003730036", "350125 39 16825881660356784545", "5902787 121 18410294756585262594", "7364860 26 18197500838123258896", "74978 22 18337957916859201627", "77492 1 17460893795399674480", "81228 2 18128554677197112448", "9709674 26 18195243549726328679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 735, 10, -2 }, { 376, 10, -2 }, { 123, 10, -2 }, { 217, 10, -2 }, { 265, 10, -2 }, { 56, 10, -2 }, { -527, 10, -2 }, { 66, 10, -2 }, { 7, 10, -1 }, { -47, 10, -2 }, { -118, 10, -2 }, { -31, 10, -2 }, { -2, 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 { 938991, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 6, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 -0.15", "11 -0.14", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.72", "18 0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "4 -0.62", "5 -0.9", "7 0.31", "9 0.31" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "4 3 4 5 17 cation", "6 3 4 6 7 9 17 rings", "6 6 9 10 12 13 14 rings", "6 8 11 15 16 19 20 rings" } } }, count { heavy-atom 22, 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 4 } } }