PC-Compounds ::= { { id { id cid 821463 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 24, 8, 9, 10, 10, 14, 12, 14, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 11, 12, 13, 15, 16, 35, 17, 18, 36, 18, 19, 20, 37, 21, 38, 22, 39, 23, 40, 23, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 43736, 10, -4 }, { 11444, 10, -4 }, { -9669, 10, -4 }, { -11358, 10, -4 }, { 26002, 10, -4 }, { 22313, 10, -4 }, { 27704, 10, -4 }, { 9865, 10, -4 }, { 1522, 10, -3 }, { 3902, 10, -4 }, { 10266, 10, -4 }, { 2049, 10, -4 }, { 24272, 10, -4 }, { -16487, 10, -4 }, { 8235, 10, -4 }, { 30188, 10, -4 }, { -30847, 10, -4 }, { 22158, 10, -4 }, { -38572, 10, -4 }, { -37178, 10, -4 }, { -52487, 10, -4 }, { -51093, 10, -4 }, { -5875, 10, -3 }, { 49087, 10, -4 }, { 18172, 10, -4 }, { 3529, 10, -3 }, { 30727, 10, -4 }, { 20631, 10, -4 }, { 29886, 10, -4 }, { 36322, 10, -4 }, { 8282, 10, -4 }, { 1021, 10, -4 }, { 6876, 10, -4 }, { 1727, 10, -3 }, { 30736, 10, -4 }, { 2163, 10, -4 }, { 26026, 10, -4 }, { -34001, 10, -4 }, { -31506, 10, -4 }, { -58449, 10, -4 }, { -55972, 10, -4 }, { -69584, 10, -4 }, { 46386, 10, -4 }, { 46283, 10, -4 }, { 59996, 10, -4 } }, y { { 20923, 10, -4 }, { -18407, 10, -4 }, { -771, 10, -3 }, { 16319, 10, -4 }, { -43284, 10, -4 }, { -37002, 10, -4 }, { -32462, 10, -4 }, { -28217, 10, -4 }, { -2374, 10, -3 }, { -6612, 10, -4 }, { 5949, 10, -4 }, { 17336, 10, -4 }, { 7133, 10, -4 }, { 3853, 10, -4 }, { 29808, 10, -4 }, { 19721, 10, -4 }, { 2844, 10, -4 }, { 31069, 10, -4 }, { 12947, 10, -4 }, { -8248, 10, -4 }, { 1197, 10, -3 }, { -9225, 10, -4 }, { 885, 10, -4 }, { 34149, 10, -4 }, { -50312, 10, -4 }, { -49008, 10, -4 }, { -30924, 10, -4 }, { -44845, 10, -4 }, { -37062, 10, -4 }, { -26185, 10, -4 }, { -23109, 10, -4 }, { -34411, 10, -4 }, { -29575, 10, -4 }, { -15601, 10, -4 }, { -1606, 10, -4 }, { 3884, 10, -3 }, { 41199, 10, -4 }, { 2167, 10, -3 }, { -16253, 10, -4 }, { 19829, 10, -4 }, { -17847, 10, -4 }, { 125, 10, -4 }, { 39836, 10, -4 }, { 39357, 10, -4 }, { 33223, 10, -4 } }, z { { -938, 10, -4 }, { 319, 10, -4 }, { 183, 10, -4 }, { -454, 10, -4 }, { 1764, 10, -4 }, { -11618, 10, -4 }, { 12359, 10, -4 }, { -10478, 10, -4 }, { 13486, 10, -4 }, { 6, 10, -3 }, { -322, 10, -4 }, { -572, 10, -4 }, { -448, 10, -4 }, { -81, 10, -4 }, { -95, 10, -3 }, { -827, 10, -4 }, { 36, 10, -4 }, { -1079, 10, -4 }, { 5853, 10, -4 }, { -5661, 10, -4 }, { 5966, 10, -4 }, { -5545, 10, -4 }, { 265, 10, -4 }, { -1317, 10, -4 }, { 4854, 10, -4 }, { 761, 10, -4 }, { -15183, 10, -4 }, { -19082, 10, -4 }, { 22061, 10, -4 }, { 9764, 10, -4 }, { -20055, 10, -4 }, { -8543, 10, -4 }, { 17572, 10, -4 }, { 20551, 10, -4 }, { -301, 10, -4 }, { -1152, 10, -4 }, { -1377, 10, -4 }, { 10467, 10, -4 }, { -10357, 10, -4 }, { 10512, 10, -4 }, { -1, 10, 0 }, { 354, 10, -4 }, { 7645, 10, -4 }, { -10535, 10, -4 }, { -1354, 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 "000C88D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894133, 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 { 35686, 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 { "10411042 1 17977947882335192970", "1100329 8 18409161134865720802", "11421498 54 17774176681213029873", "12107183 9 17909838635417499809", "12553582 1 18049722910933581535", "12592029 89 18408885169651205345", "12788726 201 17397842180187068411", "13009979 54 17772759269017227427", "13083527 12 18263631880003911954", "13140716 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version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4731, 10, -1 }, { 991, 10, -2 }, { 53, 10, -1 }, { 92, 10, -2 }, { 1368, 10, -2 }, { 298, 10, -2 }, { 7, 10, -2 }, { -36, 10, -1 }, { 23, 10, -2 }, { -984, 10, -2 }, { -2, 10, -1 }, { -25, 10, -2 }, { 74, 10, -2 }, { -91, 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 { 10365, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2534, 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, 4, 2, 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 { "27", "1 -0.36", "10 0.41", "12 0.31", "13 -0.15", "14 0.62", "15 -0.15", "16 0.08", "18 -0.15", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "3 -0.62", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "8 0.37", "9 0.37" } }, { 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 { 42, 10, -1 } }, { 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 { "7", "1 1 acceptor", "3 2 3 10 cation", "3 3 4 14 cation", "6 11 12 13 15 16 18 rings", "6 17 19 20 21 22 23 rings", "6 2 5 6 7 8 9 rings", "6 3 4 10 11 12 14 rings" } } }, count { heavy-atom 24, 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 } } }