PC-Compounds ::= { { id { id cid 57207714 }, 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 { cl, o, o, n, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 23, 19, 26, 20, 27, 8, 9, 12, 10, 11, 36, 12, 14, 12, 15, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 15, 17, 16, 18, 21, 22, 19, 37, 20, 38, 20, 23, 39, 24, 40, 25, 25, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -19767, 10, -4 }, { -42037, 10, -4 }, { -27527, 10, -4 }, { 33148, 10, -4 }, { 61491, 10, -4 }, { 13116, 10, -4 }, { 13228, 10, -4 }, { 39914, 10, -4 }, { 40359, 10, -4 }, { 5439, 10, -3 }, { 54826, 10, -4 }, { 19161, 10, -4 }, { -766, 10, -3 }, { -332, 10, -4 }, { -21, 10, -3 }, { -6432, 10, -4 }, { -21708, 10, -4 }, { -7196, 10, -4 }, { -28432, 10, -4 }, { -21164, 10, -4 }, { -9773, 10, -4 }, { -8982, 10, -4 }, { -15663, 10, -4 }, { -14869, 10, -4 }, { -18212, 10, -4 }, { -48704, 10, -4 }, { -30962, 10, -4 }, { 35052, 10, -4 }, { 39588, 10, -4 }, { 40066, 10, -4 }, { 35742, 10, -4 }, { 54683, 10, -4 }, { 59535, 10, -4 }, { 60289, 10, -4 }, { 55139, 10, -4 }, { 71062, 10, -4 }, { -26992, 10, -4 }, { -1668, 10, -4 }, { -7789, 10, -4 }, { -644, 10, -3 }, { -16854, 10, -4 }, { -22795, 10, -4 }, { -59455, 10, -4 }, { -46851, 10, -4 }, { -46288, 10, -4 }, { -36021, 10, -4 }, { -21959, 10, -4 }, { -37765, 10, -4 } }, y { { -47754, 10, -4 }, { 17515, 10, -4 }, { 41191, 10, -4 }, { 4385, 10, -4 }, { 3891, 10, -4 }, { -7506, 10, -4 }, { 16578, 10, -4 }, { 1535, 10, -3 }, { -8385, 10, -4 }, { 16629, 10, -4 }, { -6261, 10, -4 }, { 447, 10, -3 }, { 4845, 10, -4 }, { -699, 10, -3 }, { 16733, 10, -4 }, { -20116, 10, -4 }, { 5126, 10, -4 }, { 2878, 10, -3 }, { 17307, 10, -4 }, { 29144, 10, -4 }, { -2683, 10, -3 }, { -26032, 10, -4 }, { -3946, 10, -3 }, { -38662, 10, -4 }, { -45376, 10, -4 }, { 4916, 10, -4 }, { 4651, 10, -3 }, { 25011, 10, -4 }, { 13447, 10, -4 }, { -13009, 10, -4 }, { -15374, 10, -4 }, { 20229, 10, -4 }, { 24102, 10, -4 }, { -15714, 10, -4 }, { -3355, 10, -4 }, { 5097, 10, -4 }, { -4321, 10, -4 }, { 38151, 10, -4 }, { -22228, 10, -4 }, { -20929, 10, -4 }, { -43268, 10, -4 }, { -55212, 10, -4 }, { 698, 10, -3 }, { -1081, 10, -4 }, { -486, 10, -4 }, { 56084, 10, -4 }, { 4822, 10, -3 }, { 39758, 10, -4 } }, z { { 23137, 10, -4 }, { -2383, 10, -4 }, { -1177, 10, -4 }, { -471, 10, -4 }, { 2902, 10, -4 }, { -1487, 10, -4 }, { -696, 10, -4 }, { 6589, 10, -4 }, { -783, 10, -4 }, { 1859, 10, -4 }, { -5237, 10, -4 }, { -908, 10, -4 }, { -1731, 10, -4 }, { -189, 10, -3 }, { -111, 10, -3 }, { -2521, 10, -4 }, { -216, 10, -3 }, { -933, 10, -4 }, { -197, 10, -3 }, { -1357, 10, -4 }, { 924, 10, -3 }, { -14895, 10, -4 }, { 863, 10, -3 }, { -15506, 10, -4 }, { -3743, 10, -4 }, { -3002, 10, -4 }, { 11603, 10, -4 }, { 4803, 10, -4 }, { 17393, 10, -4 }, { 9165, 10, -4 }, { -7865, 10, -4 }, { -8503, 10, -4 }, { 7996, 10, -4 }, { -4349, 10, -4 }, { -15814, 10, -4 }, { -399, 10, -4 }, { -2632, 10, -4 }, { -465, 10, -4 }, { 18901, 10, -4 }, { -24155, 10, -4 }, { -25139, 10, -4 }, { -4373, 10, -4 }, { -3267, 10, -4 }, { 5975, 10, -4 }, { -1222, 10, -3 }, { 10083, 10, -4 }, { 1759, 10, -3 }, { 16889, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368EBA200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1044452, 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 { 50783, 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 { "10050765 1 17547291108825310417", "10074138 170 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"2012.11.26" }, value fvec { { 52585, 10, -2 }, { 92, 10, -1 }, { 695, 10, -2 }, { 118, 10, -2 }, { 1742, 10, -2 }, { 157, 10, -2 }, { -33, 10, -2 }, { -276, 10, -2 }, { -51, 10, -2 }, { -1084, 10, -2 }, { -202, 10, -2 }, { -92, 10, -2 }, { 152, 10, -2 }, { 61, 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 { 1140155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2901, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 5, 1, 6, 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 { "32", "1 -0.18", "10 0.27", "11 0.27", "12 0.72", "14 0.31", "15 0.31", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "36 0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "5 -0.9", "6 -0.62", "7 -0.62", "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 { 52, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "4 4 6 7 12 cation", "6 13 15 17 18 19 20 rings", "6 16 21 22 23 24 25 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 } } }