PC-Compounds ::= { { id { id cid 34055 }, 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 }, element { 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, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 2, 4, 6, 7, 3, 8, 22, 5, 23, 24, 9, 25, 26, 10, 11, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 12, 14, 13, 15, 16, 40, 17, 41, 18, 42, 19, 43, 20, 44, 21, 45, 20, 46, 21, 47, 48, 49 }, 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, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 8, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { -33045, 10, -4 }, { -20244, 10, -4 }, { -8579, 10, -4 }, { -3605, 10, -3 }, { 5247, 10, -4 }, { -32309, 10, -4 }, { -44694, 10, -4 }, { -21672, 10, -4 }, { -4926, 10, -3 }, { 10212, 10, -4 }, { 15906, 10, -4 }, { 18301, 10, -4 }, { 23576, 10, -4 }, { 6462, 10, -4 }, { 17464, 10, -4 }, { 22849, 10, -4 }, { 33309, 10, -4 }, { 1101, 10, -3 }, { 27197, 10, -4 }, { 19202, 10, -4 }, { 35119, 10, -4 }, { -18882, 10, -4 }, { -771, 10, -3 }, { -10353, 10, -4 }, { -36723, 10, -4 }, { -28289, 10, -4 }, { 3939, 10, -4 }, { -27529, 10, -4 }, { -42389, 10, -4 }, { -26595, 10, -4 }, { -48081, 10, -4 }, { -53006, 10, -4 }, { -41315, 10, -4 }, { -13532, 10, -4 }, { -20777, 10, -4 }, { -30727, 10, -4 }, { -51244, 10, -4 }, { -49289, 10, -4 }, { -57806, 10, -4 }, { 21198, 10, -4 }, { 22323, 10, -4 }, { 306, 10, -4 }, { 1132, 10, -3 }, { 29232, 10, -4 }, { 39439, 10, -4 }, { 8215, 10, -4 }, { 28599, 10, -4 }, { 22753, 10, -4 }, { 42685, 10, -4 } }, y { { 547, 10, -4 }, { -4081, 10, -4 }, { 4604, 10, -4 }, { 15003, 10, -4 }, { 1443, 10, -4 }, { -37, 10, -4 }, { -8294, 10, -4 }, { -3244, 10, -4 }, { 1926, 10, -3 }, { -12665, 10, -4 }, { 11846, 10, -4 }, { -18898, 10, -4 }, { 1002, 10, -3 }, { -1877, 10, -3 }, { 22685, 10, -4 }, { -31819, 10, -4 }, { 1952, 10, -3 }, { -31692, 10, -4 }, { 32185, 10, -4 }, { -38216, 10, -4 }, { 30601, 10, -4 }, { -14546, 10, -4 }, { 4515, 10, -4 }, { 151, 10, -2 }, { 1572, 10, -3 }, { 21677, 10, -4 }, { 1982, 10, -4 }, { -9473, 10, -4 }, { 136, 10, -4 }, { 8494, 10, -4 }, { -522, 10, -3 }, { -7427, 10, -4 }, { -18706, 10, -4 }, { -8911, 10, -4 }, { 6953, 10, -4 }, { -7783, 10, -4 }, { 29623, 10, -4 }, { 1931, 10, -3 }, { 13471, 10, -4 }, { -13994, 10, -4 }, { 1709, 10, -4 }, { -14026, 10, -4 }, { 24013, 10, -4 }, { -36897, 10, -4 }, { 18325, 10, -4 }, { -36659, 10, -4 }, { 40821, 10, -4 }, { -48271, 10, -4 }, { 38008, 10, -4 } }, z { { -2111, 10, -4 }, { 3934, 10, -4 }, { -1084, 10, -4 }, { 2014, 10, -4 }, { 5259, 10, -4 }, { -17414, 10, -4 }, { 249, 10, -3 }, { 19087, 10, -4 }, { -401, 10, -3 }, { 2381, 10, -4 }, { 1871, 10, -4 }, { 11655, 10, -4 }, { -942, 10, -3 }, { -9406, 10, -4 }, { 10226, 10, -4 }, { 9021, 10, -4 }, { -12516, 10, -4 }, { -12039, 10, -4 }, { 7129, 10, -4 }, { -2824, 10, -4 }, { -4243, 10, -4 }, { 989, 10, -4 }, { -11991, 10, -4 }, { 1479, 10, -4 }, { 12894, 10, -4 }, { -1772, 10, -4 }, { 16157, 10, -4 }, { -20235, 10, -4 }, { -21655, 10, -4 }, { -21176, 10, -4 }, { 12421, 10, -4 }, { -4575, 10, -4 }, { 2547, 10, -4 }, { 23774, 10, -4 }, { 22969, 10, -4 }, { 23155, 10, -4 }, { -1002, 10, -4 }, { -14939, 10, -4 }, { -417, 10, -4 }, { 20899, 10, -4 }, { -16253, 10, -4 }, { -16951, 10, -4 }, { 19077, 10, -4 }, { 16192, 10, -4 }, { -21403, 10, -4 }, { -21284, 10, -4 }, { 13563, 10, -4 }, { -4881, 10, -4 }, { -6664, 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 "000085070000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 85864, 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 { 15223, 10, -3 } }, { urn { label "Fingerprint", name 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10, -2 }, { 455, 10, -2 }, { 14, 10, -1 }, { 966, 10, -2 }, { 201, 10, -2 }, { 0, 10, 0 }, { -498, 10, -2 }, { -104, 10, -2 }, { -611, 10, -2 }, { -16, 10, -2 }, { 8, 10, -2 }, { 2, 10, -1 }, { -11, 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 { 887326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2446, 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 "2012.02.08" }, value ivec { 10, 9, 15, 7, 8, 11, 6, 14, 5, 4, 1, 12, 2, 3, 13 } } } } }, 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 -1.01", "10 -0.14", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.5", "20 -0.15", "21 -0.15", "4 0.5", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.29", "6 0.5", "7 0.5" } }, { 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 { 6, 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 { "3", "1 1 cation", "6 10 12 14 16 18 20 rings", "6 11 13 15 17 19 21 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }