PC-Compounds ::= { { id { id cid 46951386 }, 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 }, element { n, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 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, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 8, 9, 11, 10, 14, 37, 14, 24, 15, 25, 6, 7, 10, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 12, 13, 35, 36, 15, 38, 16, 17, 15, 19, 39, 20, 40, 19, 20, 21, 41, 42, 22, 23, 43, 44, 45, 46, 47, 48, 49, 25, 50, 51 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 10214, 10, -4 }, { -4282, 10, -3 }, { -65869, 10, -4 }, { -56428, 10, -4 }, { -18316, 10, -4 }, { -13222, 10, -4 }, { -7447, 10, -4 }, { 243, 10, -4 }, { 5812, 10, -4 }, { -31475, 10, -4 }, { 2316, 10, -3 }, { -34637, 10, -4 }, { 34482, 10, -4 }, { -53204, 10, -4 }, { -48374, 10, -4 }, { 42807, 10, -4 }, { 36643, 10, -4 }, { 55454, 10, -4 }, { 53293, 10, -4 }, { 47129, 10, -4 }, { 66646, 10, -4 }, { 77074, 10, -4 }, { 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source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.81", "10 -0.33", "11 0.41", "12 -0.15", "13 -0.14", "14 0.11", "15 0.26", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 0.03", "20 -0.15", "21 0.14", "24 0.16", "25 0.16", "3 -0.57", "37 0.27", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 0.18", "50 0.15", "51 0.15", "8 0.27", "9 0.27" } }, { 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 { 52, 10, -1 } }, { 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 { "9", "1 1 cation", "1 2 donor", "1 4 acceptor", "3 2 3 14 cation", "3 21 22 23 hydrophobe", "5 2 10 12 14 15 rings", "6 1 5 6 7 8 9 rings", "6 13 16 17 18 19 20 rings", "6 3 4 14 15 24 25 rings" } } }, count { heavy-atom 25, 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 3 } } }