PC-Compound ::= { id { id cid 10911 }, 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 }, element { si, si, si, si, si, si, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 7, 8, 13, 14, 7, 9, 15, 16, 8, 10, 17, 18, 9, 11, 19, 20, 10, 12, 21, 22, 11, 12, 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 }, order { 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 } }, 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 }, conformers { { x { { -15615, 10, -4 }, { 8318, 10, -4 }, { -33189, 10, -4 }, { 33195, 10, -4 }, { -8338, 10, -4 }, { 15643, 10, -4 }, { -782, 10, -4 }, { -27606, 10, -4 }, { 20836, 10, -4 }, { -2084, 10, -3 }, { 27637, 10, -4 }, { 809, 10, -4 }, { -15531, 10, -4 }, { -1903, 10, -3 }, { 15191, 10, -4 }, { -2313, 10, -4 }, { -47418, 10, -4 }, { -39945, 10, -4 }, { 47448, 10, -4 }, { 399, 10, -2 }, { 2254, 10, -4 }, { -1524, 10, -3 }, { 15564, 10, -4 }, { 19051, 10, -4 }, { -13668, 10, -4 }, { -7714, 10, -4 }, { -25163, 10, -4 }, { -19501, 10, -4 }, { -28574, 10, -4 }, { -11133, 10, -4 }, { 21552, 10, -4 }, { 7074, 10, -4 }, { 21167, 10, -4 }, { -6531, 10, -4 }, { -1055, 10, -3 }, { 3675, 10, -4 }, { -44057, 10, -4 }, { -51235, 10, -4 }, { -55605, 10, -4 }, { -47954, 10, -4 }, { -43995, 10, -4 }, { -32087, 10, -4 }, { 55642, 10, -4 }, { 44117, 10, -4 }, { 51247, 10, -4 }, { 43932, 10, -4 }, { 32023, 10, -4 }, { 47914, 10, -4 }, { -3762, 10, -4 }, { 6499, 10, -4 }, { 10472, 10, -4 }, { -21186, 10, -4 }, { -21634, 10, -4 }, { -7136, 10, -4 }, { 13705, 10, -4 }, { 7744, 10, -4 }, { 25196, 10, -4 }, { 11153, 10, -4 }, { 19519, 10, -4 }, { 28595, 10, -4 } }, y { { -19045, 10, -4 }, { -21543, 10, -4 }, { 2648, 10, -4 }, { -2681, 10, -4 }, { 21552, 10, -4 }, { 1906, 10, -3 }, { -16635, 10, -4 }, { -12105, 10, -4 }, { -10684, 10, -4 }, { 10678, 10, -4 }, { 12088, 10, -4 }, { 16613, 10, -4 }, { -11446, 10, -4 }, { -37444, 10, -4 }, { -3881, 10, -3 }, { -22274, 10, -4 }, { -282, 10, -4 }, { 12965, 10, -4 }, { 201, 10, -4 }, { -1301, 10, -3 }, { 2236, 10, -3 }, { 38793, 10, -4 }, { 11529, 10, -4 }, { 3747, 10, -3 }, { -685, 10, -4 }, { -15985, 10, -4 }, { -13019, 10, -4 }, { -42386, 10, -4 }, { -39018, 10, -4 }, { -42185, 10, -4 }, { -4189, 10, -3 }, { -46073, 10, -4 }, { -39054, 10, -4 }, { -12438, 10, -4 }, { -29357, 10, -4 }, { -25472, 10, -4 }, { -631, 10, -3 }, { 9235, 10, -4 }, { -5565, 10, -4 }, { 759, 10, -3 }, { 22427, 10, -4 }, { 15211, 10, -4 }, { 5466, 10, -4 }, { 6232, 10, -4 }, { -9327, 10, -4 }, { -22484, 10, -4 }, { -15231, 10, -4 }, { -7653, 10, -4 }, { 25563, 10, -4 }, { 12544, 10, -4 }, { 29467, 10, -4 }, { 38991, 10, -4 }, { 41888, 10, -4 }, { 46071, 10, -4 }, { 766, 10, -4 }, { 16088, 10, -4 }, { 13125, 10, -4 }, { 42231, 10, -4 }, { 42372, 10, -4 }, { 39068, 10, -4 } }, z { { -11463, 10, -4 }, { 9108, 10, -4 }, { 3536, 10, -4 }, { 3529, 10, -4 }, { 9092, 10, -4 }, { -11425, 10, -4 }, { -4068, 10, -4 }, { -2072, 10, -4 }, { 11481, 10, -4 }, { 11473, 10, -4 }, { -2062, 10, -4 }, { -4043, 10, -4 }, { -28668, 10, -4 }, { -13515, 10, -4 }, { 6144, 10, -4 }, { 24629, 10, -4 }, { 15549, 10, -4 }, { -1067, 10, -3 }, { 15524, 10, -4 }, { -10694, 10, -4 }, { 24636, 10, -4 }, { 6043, 10, -4 }, { -2866, 10, -3 }, { -13403, 10, -4 }, { -28134, 10, -4 }, { -34828, 10, -4 }, { -3361, 10, -3 }, { -3767, 10, -4 }, { -18623, 10, -4 }, { -19416, 10, -4 }, { 14495, 10, -4 }, { 5141, 10, -4 }, { -3013, 10, -4 }, { 26875, 10, -4 }, { 23354, 10, -4 }, { 33208, 10, -4 }, { 24036, 10, -4 }, { 19359, 10, -4 }, { 10578, 10, -4 }, { -15833, 10, -4 }, { -696, 10, -3 }, { -17938, 10, -4 }, { 10545, 10, -4 }, { 2402, 10, -3 }, { 19322, 10, -4 }, { -6996, 10, -4 }, { -1795, 10, -3 }, { -15867, 10, -4 }, { 33192, 10, -4 }, { 26916, 10, -4 }, { 23358, 10, -4 }, { -3135, 10, -4 }, { 14361, 10, -4 }, { 5042, 10, -4 }, { -28168, 10, -4 }, { -34804, 10, -4 }, { -33595, 10, -4 }, { -19286, 10, -4 }, { -3636, 10, -4 }, { -18503, 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 "00002A9F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -4926, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10708813 3 18194686956092292980", "1100329 8 18338797930514743578", 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668, 10, -2 }, { 483, 10, -2 }, { 257, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -6, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { -21, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -172, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1000023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "24", "1 0.76", "10 -0.59", "11 -0.59", "12 -0.59", "13 -0.08", "14 -0.08", "15 -0.08", "16 -0.08", "17 -0.08", "18 -0.08", "19 -0.08", "2 0.76", "20 -0.08", "21 -0.08", "22 -0.08", "23 -0.08", "24 -0.08", "3 0.76", "4 0.76", "5 0.76", "6 0.76", "7 -0.59", "8 -0.59", "9 -0.59" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "0" } } }, 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 } }