PC-Compounds ::= { { id { id cid 69462387 }, 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 }, element { f, f, f, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 32, 32, 32, 19, 49, 19, 31, 32, 9, 11, 12, 9, 10, 14, 15, 11, 13, 19, 18, 33, 34, 20, 35, 36, 16, 37, 17, 38, 17, 21, 39, 22, 23, 40, 41, 42, 24, 25, 26, 43, 27, 44, 28, 45, 29, 46, 30, 47, 30, 48, 31, 50, 31, 51, 52 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 86263, 10, -4 }, { 69175, 10, -4 }, { 76259, 10, -4 }, { -46234, 10, -4 }, { -50184, 10, -4 }, { 65742, 10, -4 }, { -29539, 10, -4 }, { -9007, 10, -4 }, { -16471, 10, -4 }, { -18047, 10, -4 }, { -30591, 10, -4 }, { -40571, 10, -4 }, { -14537, 10, -4 }, { 4852, 10, -4 }, { -10744, 10, -4 }, { 10717, 10, -4 }, { 3019, 10, -4 }, { -45567, 10, -4 }, { -42852, 10, -4 }, { -12366, 10, -4 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}, value slist { "41", "1 -0.34", "10 -0.18", "11 -0.24", "12 0.4", "13 0.18", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.14", "19 0.81", "2 -0.34", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.08", "32 1.3", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.36", "7 0.05", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 20 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "3 4 5 19 anion", "5 7 8 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