PC-Compounds ::= { { id { id cid 60363987 }, 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 }, element { f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 16, 17, 30, 9, 11, 34, 17, 23, 42, 27, 30, 50, 8, 9, 10, 11, 14, 13, 12, 32, 33, 15, 17, 35, 36, 19, 20, 16, 37, 18, 38, 18, 39, 21, 40, 22, 41, 24, 43, 24, 44, 25, 26, 45, 27, 46, 28, 47, 29, 29, 48, 49, 31, 51, 52, 53 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 9828, 10, -4 }, { 9666, 10, -4 }, { -39809, 10, -4 }, { 14402, 10, -4 }, { -3882, 10, -4 }, { -46545, 10, -4 }, { 21697, 10, -4 }, { 16953, 10, -4 }, { 19996, 10, -4 }, { 27422, 10, -4 }, { 12435, 10, -4 }, { 16999, 10, -4 }, { 23131, 10, -4 }, { 16068, 10, -4 }, { 7056, 10, -4 }, { 10709, 10, -4 }, { 7187, 10, -4 }, { 6278, 10, -4 }, { 36287, 10, -4 }, { 13003, 10, -4 }, { 39317, 10, -4 }, { 16031, 10, -4 }, { -14956, 10, -4 }, { 29188, 10, -4 }, { -25288, 10, -4 }, { -15543, 10, -4 }, { -36205, 10, -4 }, { -26461, 10, -4 }, { -36792, 10, -4 }, { -47712, 10, -4 }, { -60458, 10, -4 }, { 34513, 10, -4 }, { 33322, 10, -4 }, { 12046, 10, -4 }, { 22053, 10, -4 }, { 1156, 10, -3 }, { 19476, 10, -4 }, { 3601, 10, -4 }, { 2149, 10, -4 }, { 44346, 10, -4 }, { 2691, 10, -4 }, { -4291, 10, -4 }, { 49563, 10, -4 }, { 8143, 10, -4 }, { 31545, 10, -4 }, { -24254, 10, -4 }, { -7946, 10, -4 }, { -26926, 10, -4 }, { -45239, 10, -4 }, { -54142, 10, -4 }, { -60901, 10, -4 }, { -6908, 10, -3 }, { -60765, 10, -4 } }, y { { 55827, 10, -4 }, { -22228, 10, -4 }, { 17594, 10, -4 }, { 8975, 10, -4 }, { -5048, 10, -4 }, { -4942, 10, -4 }, { 8102, 10, -4 }, { 2128, 10, -3 }, { 772, 10, -4 }, { 3218, 10, -4 }, { 2156, 10, -3 }, { 402, 10, -4 }, { -13027, 10, -4 }, { 33034, 10, -4 }, { 33053, 10, -4 }, { 44605, 10, -4 }, { -10388, 10, -4 }, { 44592, 10, -4 }, { -17547, 10, -4 }, { -21835, 10, -4 }, { -30879, 10, -4 }, { -35165, 10, -4 }, { -1204, 10, -3 }, { -39687, 10, -4 }, { -5038, 10, -4 }, { -25942, 10, -4 }, { -1194, 10, -3 }, { -32844, 10, -4 }, { -25844, 10, -4 }, { 8892, 10, -4 }, { 12488, 10, -4 }, { 10673, 10, -4 }, { -5877, 10, -4 }, { 6254, 10, -4 }, { -3028, 10, -4 }, { 9543, 10, -4 }, { 33224, 10, -4 }, { 33051, 10, -4 }, { 53691, 10, -4 }, { -1082, 10, -3 }, { -18499, 10, -4 }, { 5064, 10, -4 }, { -34395, 10, -4 }, { -42024, 10, -4 }, { -50065, 10, -4 }, { 5717, 10, -4 }, { -32048, 10, -4 }, { -43671, 10, -4 }, { -31353, 10, -4 }, { -10696, 10, -4 }, { 233, 10, -2 }, { 9406, 10, -4 }, { 7477, 10, -4 } }, z { { -10687, 10, -4 }, { -25515, 10, -4 }, { 4534, 10, -4 }, { 16975, 10, -4 }, { -16927, 10, -4 }, { 6139, 10, -4 }, { -3972, 10, -4 }, { -1458, 10, -4 }, { 7547, 10, -4 }, { -16704, 10, -4 }, { 11752, 10, -4 }, { -27712, 10, -4 }, { 1042, 10, -3 }, { -918, 10, -3 }, { 17652, 10, -4 }, { -341, 10, -3 }, { -23401, 10, -4 }, { 9801, 10, -4 }, { 9403, 10, -4 }, { 14214, 10, -4 }, { 12179, 10, -4 }, { 1699, 10, -3 }, { -11585, 10, -4 }, { 15972, 10, -4 }, { -5356, 10, -4 }, { -12548, 10, -4 }, { -9, 10, -3 }, { -7281, 10, -4 }, { -1052, 10, -4 }, { 8041, 10, -4 }, { 15257, 10, -4 }, { -20529, 10, -4 }, { -15178, 10, -4 }, { 26423, 10, -4 }, { -36814, 10, -4 }, { -30362, 10, -4 }, { -19491, 10, -4 }, { 27936, 10, -4 }, { 14078, 10, -4 }, { 6565, 10, -4 }, { 15073, 10, -4 }, { -15873, 10, -4 }, { 11409, 10, -4 }, { 19939, 10, -4 }, { 18136, 10, -4 }, { -4904, 10, -4 }, { -1722, 10, -3 }, { -8023, 10, -4 }, { 3008, 10, -4 }, { 9717, 10, -4 }, { 16833, 10, -4 }, { 9277, 10, -4 }, { 24973, 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 "039914D300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 788464, 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 { 50839, 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 { "11421498 54 18115039502133742324", "12156800 1 17332260697026126398", "12293681 4 16825306121896566048", "12633257 1 18343301431991031107", "12788726 201 18121510059528590410", "13135754 10 17544751236331709994", "13583140 156 18262507204521776295", "13642711 20 17613489670826059936", "13965767 371 17846197952459249424", "15210252 30 18127440923574386373", "16114785 44 17190328125456826746", "17921350 177 18412832369630270093", "17974551 9 18260551121706703995", "20600515 1 18059287665166577835", "20764821 26 17836947602775556173", "21756936 100 16680896277805762756", "238918 7 17409634464217338299", "3052486 1 17838913528911307281", "35225 105 17191467172226731642", "392239 28 17615406300087687323", "469060 322 13210555375580928457", "550186 83 18196672712593580289", "6086070 43 18411128122676130535", "7097593 13 18338785788890572195", "8509985 295 18341049593364495087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60401, 10, -2 }, { 776, 10, -2 }, { 661, 10, -2 }, { 233, 10, -2 }, { 1369, 10, -2 }, { 633, 10, -2 }, { 111, 10, -2 }, { -303, 10, -2 }, { -373, 10, -2 }, { -41, 10, -1 }, { -144, 10, -2 }, { -122, 10, -2 }, { -7, 10, -1 }, { -28, 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 { 1325621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3265, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 95, 33, 72, 124, 49, 69, 134, 94, 56, 32, 38, 66, 121, 76, 70, 57, 65, 68, 12, 98, 91, 52, 62, 131, 53, 132, 21, 133, 89, 34, 101, 3, 103, 7, 83, 51, 25, 73, 1, 86, 43, 35, 136, 123, 22, 102, 48, 93, 59, 28, 122, 127, 115, 96, 85, 108, 47, 60, 117, 78, 97, 90, 84, 6, 19, 5, 31, 80, 125, 111, 24, 16, 75, 112, 37, 42, 61, 26, 50, 126, 10, 20, 100, 105, 40, 87, 79, 41, 64, 4, 81, 14, 55, 128, 13, 8, 92, 104, 129, 107, 135, 118, 82, 18, 58, 9, 63, 130, 119, 106, 30, 67, 88, 71, 46, 27, 113, 29, 17, 77, 11, 120, 23, 44, 99, 74, 15, 39, 116, 45, 109, 36, 110, 54, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.19", "10 0.18", "11 -0.15", "12 0.06", "13 0.05", "14 -0.15", "15 -0.15", "16 0.19", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.57", "31 0.06", "34 0.27", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.37", "6 -0.55", "7 -0.18", "9 -0.2" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "5 4 7 8 9 11 rings", "6 13 19 20 21 22 24 rings", "6 23 25 26 27 28 29 rings", "6 8 11 14 15 16 18 rings" } } }, count { heavy-atom 31, 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 9 } } }