PC-Compounds ::= { { id { id cid 56928031 }, 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 }, element { o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 17, 27, 7, 8, 11, 9, 10, 12, 13, 27, 44, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 14, 18, 19, 17, 15, 16, 20, 17, 21, 22, 42, 23, 43, 24, 45, 26, 46, 25, 47, 25, 48, 26, 49, 50, 51, 28, 29, 30, 31, 52, 32, 53, 33, 54, 33, 55, 56 }, order { double, double, double, 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, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, 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, 53, 54, 55, 56 }, conformers { { x { { 11002, 10, -4 }, { 39378, 10, -4 }, { 22144, 10, -4 }, { -2965, 10, -4 }, { -31768, 10, -4 }, { 12229, 10, -4 }, { -10615, 10, -4 }, { -10545, 10, -4 }, { -23931, 10, -4 }, { -24511, 10, -4 }, { 10679, 10, -4 }, { -45673, 10, -4 }, { 18014, 10, -4 }, { 17471, 10, 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10, -4 }, { 10304, 10, -4 }, { 12568, 10, -4 }, { -872, 10, -4 }, { 23552, 10, -4 }, { 24003, 10, -4 }, { 12312, 10, -4 }, { -703, 10, -4 }, { 761, 10, -3 }, { 18088, 10, -4 }, { 36324, 10, -4 }, { 12893, 10, -4 }, { 8171, 10, -4 }, { 18651, 10, -4 }, { 3688, 10, -3 }, { 13692, 10, -4 }, { 25181, 10, -4 }, { -23651, 10, -4 }, { -36385, 10, -4 }, { -48541, 10, -4 }, { -3618, 10, -3 }, { -60491, 10, -4 }, { -4813, 10, -3 }, { -60286, 10, -4 }, { -6479, 10, -4 }, { 3219, 10, -4 }, { 28897, 10, -4 }, { 1863, 10, -3 }, { 20744, 10, -4 }, { 4849, 10, -4 }, { 2548, 10, -4 }, { 18975, 10, -4 }, { 3109, 10, -4 }, { 22175, 10, -4 }, { -13458, 10, -4 }, { 45596, 10, -4 }, { 3906, 10, -4 }, { 428, 10, -3 }, { 22979, 10, -4 }, { 46444, 10, -4 }, { 14129, 10, -4 }, { 25625, 10, -4 }, { -48913, 10, -4 }, { -27029, 10, -4 }, { -69958, 10, -4 }, { -47974, 10, -4 }, { -6959, 10, -3 } }, z { { -1382, 10, -4 }, { 4086, 10, -4 }, { -14767, 10, -4 }, { 834, 10, -4 }, { 84, 10, -4 }, { 3759, 10, -4 }, { 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uintvec, release "2012.11.26" }, value ivec { 1, 9, 3, 10, 16, 2, 6, 5, 8, 14, 11, 13, 12, 4, 15, 7, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "48", "1 -0.57", "10 0.37", "11 0.11", "12 0.1", "13 0.12", "14 0.47", "15 0.09", "16 0.09", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.54", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.84", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.54", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 62, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "6 11 13 14 15 16 17 rings", "6 12 18 19 22 23 25 rings", "6 15 16 20 21 24 26 rings", "6 28 29 30 31 32 33 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 33, 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 4 } } }