PC-Compounds ::= { { id { id cid 67105901 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 13, 22, 14, 18, 25, 18, 6, 8, 11, 7, 14, 9, 10, 9, 12, 30, 16, 17, 13, 31, 15, 32, 15, 18, 33, 19, 34, 20, 35, 21, 36, 21, 37, 38, 23, 24, 26, 39, 27, 40, 29, 41, 42, 28, 43, 28, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 3797, 10, -3 }, { -5427, 10, -4 }, { -7122, 10, -4 }, { -23775, 10, -4 }, { 1779, 10, -4 }, { -9543, 10, -4 }, { -20378, 10, -4 }, { -1921, 10, -4 }, { -15586, 10, -4 }, { -33874, 10, -4 }, { 14981, 10, -4 }, { 8406, 10, -4 }, { 24652, 10, -4 }, { -9556, 10, -4 }, { 21176, 10, -4 }, { -4103, 10, -3 }, { -39827, 10, -4 }, { -14576, 10, -4 }, { -54139, 10, -4 }, { -52935, 10, -4 }, { -60092, 10, -4 }, { 43331, 10, -4 }, { 40452, 10, -4 }, { 51673, 10, -4 }, { -10555, 10, -4 }, { 45915, 10, -4 }, { 57135, 10, -4 }, { 54256, 10, -4 }, { -1391, 10, -4 }, { -21424, 10, -4 }, { 169, 10, -2 }, { 5902, 10, -4 }, { 29127, 10, -4 }, { -36546, 10, -4 }, { -3447, 10, -3 }, { -59709, 10, -4 }, { -57577, 10, -4 }, { -70299, 10, -4 }, { 34174, 10, -4 }, { 53947, 10, -4 }, { -20967, 10, -4 }, { -9388, 10, -4 }, { 43712, 10, -4 }, { 6363, 10, -3 }, { 58518, 10, -4 }, { 9074, 10, -4 }, { -2327, 10, -4 }, { -3741, 10, -4 } }, y { { 17174, 10, -4 }, { -7358, 10, -4 }, { -22607, 10, -4 }, { -2566, 10, -3 }, { 12865, 10, -4 }, { 5628, 10, -4 }, { 11956, 10, -4 }, { 23878, 10, -4 }, { 23466, 10, -4 }, { 7168, 10, -4 }, { 10225, 10, -4 }, { 3276, 10, -3 }, { 18663, 10, -4 }, { -6434, 10, -4 }, { 30277, 10, -4 }, { 3885, 10, -4 }, { 5795, 10, -4 }, { -1961, 10, -3 }, { -771, 10, -4 }, { 114, 10, -3 }, { -2144, 10, -4 }, { 466, 10, -3 }, { -2883, 10, -4 }, { -546, 10, -4 }, { -34874, 10, -4 }, { -15632, 10, -4 }, { -13294, 10, -4 }, { -20837, 10, -4 }, { -36891, 10, -4 }, { 30701, 10, -4 }, { 1448, 10, -4 }, { 4145, 10, -3 }, { 36961, 10, -4 }, { 4855, 10, -4 }, { 8378, 10, -4 }, { -3336, 10, -4 }, { 87, 10, -4 }, { -5768, 10, -4 }, { 1002, 10, -4 }, { 5284, 10, -4 }, { -34421, 10, -4 }, { -43194, 10, -4 }, { -21489, 10, -4 }, { -17347, 10, -4 }, { -3076, 10, -3 }, { -37173, 10, -4 }, { -28558, 10, -4 }, { -4621, 10, -3 } }, z { { -3643, 10, -4 }, { -23539, 10, -4 }, { 4633, 10, -4 }, { -11307, 10, -4 }, { -1038, 10, -4 }, { -4022, 10, -4 }, { 1681, 10, -4 }, { 6626, 10, -4 }, { 8399, 10, -4 }, { 618, 10, -4 }, { -471, 10, -3 }, { 10824, 10, -4 }, { -702, 10, -4 }, { -11813, 10, -4 }, { 7316, 10, -4 }, { 12132, 10, -4 }, { -11922, 10, -4 }, { -6171, 10, -4 }, { 11108, 10, -4 }, { -12947, 10, -4 }, { -1432, 10, -4 }, { -2188, 10, -4 }, { 9187, 10, -4 }, { -12081, 10, -4 }, { 11136, 10, -4 }, { 10668, 10, -4 }, { -10601, 10, -4 }, { 774, 10, -4 }, { 23016, 10, -4 }, { 13936, 10, -4 }, { -1076, 10, -3 }, { 16813, 10, -4 }, { 10453, 10, -4 }, { 21992, 10, -4 }, { -21026, 10, -4 }, { 20072, 10, -4 }, { -22709, 10, -4 }, { -2231, 10, -4 }, { 17162, 10, -4 }, { -20964, 10, -4 }, { 14524, 10, -4 }, { 4101, 10, -4 }, { 19546, 10, -4 }, { -18304, 10, -4 }, { 1931, 10, -4 }, { 19804, 10, -4 }, { 30058, 10, -4 }, { 28233, 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 "03FFF46D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 848178, 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 { 40701, 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 { "1100329 8 18411133654050954691", "11135926 11 18268983362559480468", "11607047 403 15045490246462778969", "12422481 6 17346044363743775813", "12553582 1 18341043039502818820", "12633257 1 18273219706991529020", "12788726 201 18342184315324184936", "13140716 1 17986953135969456577", "13533116 47 18273213114665447184", "13782708 43 18260264192263613915", "13862211 1 18201998820138796997", "14705955 166 16414913025061726330", "14787075 74 18335702706831128659", "15420108 30 17483972479921494873", "17349148 13 17703795829222182621", "19319366 153 18040996233431352850", "20028762 73 17846776325872677655", "21033648 29 18189317104833369653", "21279426 13 18410287047461890431", "23559900 14 18200589336505838136", "3004659 81 18335421249524573092", "3178227 256 18337121111680958273", "3298306 158 18188197707216108971", "3383291 50 18412263913466134554", "34797466 226 16805610321284857301", "3680242 22 18272377459725879921", "3729539 64 18335136449499499987", "392239 28 18193003607900798859", "404807 14 15405029079149753702", "465052 167 18342746233857688165", "5104073 3 17489028287936323993", "54039377 194 18191028903294629030", "563151 74 15984234445226837154", "6138700 20 18342460283503611909", "9896288 288 17765706924480675840", "9981440 41 16549429798565639041" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56835, 10, -2 }, { 1229, 10, -2 }, { 384, 10, -2 }, { 158, 10, -2 }, { 293, 10, -2 }, { 14, 10, -1 }, { 3, 10, -2 }, { 318, 10, -2 }, { 199, 10, -2 }, { 142, 10, -2 }, { -221, 10, -2 }, { -41, 10, -2 }, { 85, 10, -2 }, { -8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1256319, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3051, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 123, 45, 111, 72, 106, 71, 114, 119, 129, 38, 30, 6, 58, 41, 50, 118, 80, 93, 64, 98, 37, 33, 103, 56, 125, 86, 105, 77, 112, 124, 117, 3, 74, 76, 109, 128, 113, 20, 87, 127, 92, 83, 79, 91, 36, 85, 49, 115, 4, 23, 14, 82, 104, 9, 61, 16, 28, 67, 65, 100, 126, 39, 52, 62, 96, 73, 120, 59, 29, 116, 10, 21, 88, 51, 122, 40, 110, 44, 78, 12, 107, 121, 2, 42, 34, 11, 32, 46, 68, 17, 84, 57, 130, 25, 94, 108, 89, 43, 54, 63, 81, 75, 18, 15, 7, 60, 27, 35, 90, 48, 26, 102, 95, 97, 69, 19, 5, 66, 13, 47, 101, 99, 31, 8, 22, 53, 24, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.16", "10 0.05", "11 -0.18", "12 -0.11", "13 0.08", "14 0.65", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.72", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.33", "6 -0.24", "7 -0.05", "8 -0.2", "9 -0.15" } }, { 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 { 7, 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 4 acceptor", "1 5 cation", "5 5 6 7 8 9 rings", "6 10 16 17 19 20 21 rings", "6 22 23 24 26 27 28 rings", "6 5 8 11 12 13 15 rings" } } }, count { heavy-atom 29, 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 } } }