PC-Compounds ::= { { id { id cid 21003408 }, 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 { f, f, f, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 28, 28, 28, 23, 29, 24, 30, 10, 11, 14, 12, 13, 15, 14, 21, 17, 21, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 18, 19, 17, 20, 22, 25, 39, 26, 40, 23, 41, 28, 24, 42, 24, 27, 43, 27, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, 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, 49, 50, 51 }, conformers { { x { { -11461, 10, -4 }, { -29763, 10, -4 }, { -10498, 10, -4 }, { -29811, 10, -4 }, { -53592, 10, -4 }, { 666, 10, -3 }, { 32274, 10, -4 }, { -5228, 10, -4 }, { -29304, 10, -4 }, { 13231, 10, -4 }, { 15503, 10, -4 }, { 23188, 10, -4 }, { 25392, 10, -4 }, { -5641, 10, -4 }, { 44991, 10, -4 }, { -17415, 10, -4 }, { -29356, 10, -4 }, { 47346, 10, -4 }, { 55398, 10, -4 }, { -17592, 10, -4 }, { -17246, 10, -4 }, { 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{ -22937, 10, -4 }, { -15756, 10, -4 }, { 4625, 10, -4 }, { -5246, 10, -4 }, { 2189, 10, -4 }, { 3967, 10, -3 }, { -4311, 10, -3 }, { -25606, 10, -4 }, { -807, 10, -3 }, { 4055, 10, -4 }, { 10471, 10, -4 }, { 1888, 10, -4 }, { -18762, 10, -4 }, { -25412, 10, -4 }, { -19685, 10, -4 }, { -8418, 10, -4 }, { 1808, 10, -4 }, { -16133, 10, -4 }, { -21322, 10, -4 }, { 3675, 10, -4 }, { 1042, 10, -3 }, { -7169, 10, -4 }, { 6075, 10, -4 }, { -41121, 10, -4 }, { -40734, 10, -4 }, { -53881, 10, -4 }, { -1657, 10, -3 }, { -32305, 10, -4 }, { -30763, 10, -4 } }, z { { 11202, 10, -4 }, { -433, 10, -4 }, { -1051, 10, -3 }, { 1506, 10, -4 }, { 184, 10, -4 }, { 2241, 10, -4 }, { 2569, 10, -4 }, { 1268, 10, -4 }, { 255, 10, -4 }, { -10463, 10, -4 }, { 13773, 10, -4 }, { -8373, 10, -4 }, { 15285, 10, -4 }, { 1559, 10, -4 }, { -24, 10, -4 }, { 1234, 10, -4 }, { 563, 10, -4 }, { -11588, 10, -4 }, { 8941, 10, -4 }, { 1549, 10, -4 }, { 629, 10, -4 }, { 22, 10, -3 }, { 1195, 10, -4 }, { 529, 10, -4 }, { 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-3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3088, 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 "2010.05.05" }, value ivec { 2, 12, 6, 8, 15, 5, 13, 7, 1, 9, 4, 14, 11, 3, 10 } } } } }, 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 { "36", "1 -0.34", "10 0.37", "11 0.37", "12 0.37", "13 0.37", "14 0.41", "15 0.1", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.48", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 1.16", "29 0.28", "3 -0.34", "30 0.28", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.36", "6 -0.84", "7 -0.84", "8 -0.62", "9 -0.62" } }, { 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "3 6 8 14 cation", "3 8 9 21 cation", "6 15 18 19 25 26 27 rings", "6 16 17 20 22 23 24 rings", "6 6 7 10 11 12 13 rings", "6 8 9 14 16 17 21 rings" } } }, count { heavy-atom 30, 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 } } }