PC-Compounds ::= { { id { id cid 56951840 }, 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 }, element { br, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 14, 17, 21, 7, 8, 12, 13, 21, 39, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 13, 14, 17, 15, 16, 18, 17, 19, 20, 40, 22, 41, 22, 42, 23, 43, 24, 25, 26, 44, 27, 45, 28, 46, 28, 47 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 74456, 10, -4 }, { -34676, 10, -4 }, { -886, 10, -3 }, { 9825, 10, -4 }, { -7717, 10, -4 }, { 6117, 10, -4 }, { -11268, 10, -4 }, { 2049, 10, -4 }, { 1302, 10, -4 }, { 14835, 10, -4 }, { 11868, 10, -4 }, { -13797, 10, -4 }, { -7509, 10, -4 }, { -28696, 10, -4 }, { -36172, 10, -4 }, { -2948, 10, -3 }, { -14801, 10, -4 }, { -50143, 10, -4 }, { -36714, 10, -4 }, { -57331, 10, -4 }, { 13962, 10, -4 }, { -50625, 10, -4 }, { 28544, 10, -4 }, { 37703, 10, -4 }, { 33072, 10, -4 }, { 51388, 10, -4 }, { 46756, 10, -4 }, { 55914, 10, -4 }, { -16273, 10, -4 }, { -18192, 10, -4 }, { 4422, 10, -4 }, { -2269, 10, -4 }, { -1262, 10, -4 }, { 5473, 10, -4 }, { 2177, 10, -3 }, { 19913, 10, -4 }, { 8311, 10, -4 }, { 2106, 10, -3 }, { 1065, 10, -3 }, { -55614, 10, -4 }, { -3171, 10, -3 }, { -68163, 10, -4 }, { -56229, 10, -4 }, { 34369, 10, -4 }, { 26226, 10, -4 }, { 58393, 10, -4 }, { 50121, 10, -4 } }, y { { 9462, 10, -4 }, { -20416, 10, -4 }, { 25339, 10, -4 }, { 18004, 10, -4 }, { -21737, 10, -4 }, { 2755, 10, -4 }, { -33411, 10, -4 }, { -24206, 10, -4 }, { -39427, 10, -4 }, { -30075, 10, -4 }, { -42473, 10, -4 }, { -9629, 10, -4 }, { 1993, 10, -4 }, { -9935, 10, -4 }, { 2666, 10, -4 }, { 14617, 10, -4 }, { 14843, 10, -4 }, { 2588, 10, -4 }, { 26513, 10, -4 }, { 14451, 10, -4 }, { 10757, 10, -4 }, { 26397, 10, -4 }, { 10446, 10, -4 }, { 13132, 10, -4 }, { 7469, 10, -4 }, { 1284, 10, -3 }, { 7176, 10, -4 }, { 9862, 10, -4 }, { -40862, 10, -4 }, { -30762, 10, -4 }, { -151, 10, -2 }, { -31249, 10, -4 }, { -48585, 10, -4 }, { -3238, 10, -3 }, { -32689, 10, -4 }, { -2265, 10, -3 }, { -50557, 10, -4 }, { -46004, 10, -4 }, { -5155, 10, -4 }, { -6596, 10, -4 }, { 35956, 10, -4 }, { 14368, 10, -4 }, { 35626, 10, -4 }, { 15424, 10, -4 }, { 5535, 10, -4 }, { 14945, 10, -4 }, { 4882, 10, -4 } }, z { { 6549, 10, -4 }, { -4059, 10, -4 }, { 5613, 10, -4 }, { -1432, 10, -3 }, { -2333, 10, -4 }, { 2841, 10, -4 }, { 5752, 10, -4 }, { -12956, 10, -4 }, { 12008, 10, -4 }, { -701, 10, -3 }, { 1405, 10, -4 }, { -701, 10, -4 }, { 1735, 10, -4 }, { -1828, 10, -4 }, { -21, 10, -3 }, { 2312, 10, -4 }, { 3402, 10, -4 }, { -1224, 10, -4 }, { 3825, 10, -4 }, { 286, 10, -4 }, { -5302, 10, -4 }, { 2805, 10, -4 }, { -2446, 10, -4 }, { -12618, 10, -4 }, { 10408, 10, -4 }, { -9938, 10, -4 }, { 13089, 10, -4 }, { 2916, 10, -4 }, { -552, 10, -4 }, { 13837, 10, -4 }, { -18577, 10, -4 }, { -20178, 10, -4 }, { 17447, 10, -4 }, { 19313, 10, -4 }, { -15082, 10, -4 }, { -767, 10, -4 }, { -5099, 10, -4 }, { 6208, 10, -4 }, { 7332, 10, -4 }, { -3184, 10, -4 }, { 5796, 10, -4 }, { -505, 10, -4 }, { 3978, 10, -4 }, { -22705, 10, -4 }, { 1862, 10, -3 }, { -17978, 10, -4 }, { 23168, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0365042000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 939091, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17691683802826721327", "11513181 2 18201999924062301238", "11578080 2 17606671423513326845", "11963148 33 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Scientific Software", release "2019.06.18" }, value fvec { { 5546, 10, -1 }, { 1297, 10, -2 }, { 448, 10, -2 }, { 108, 10, -2 }, { 1203, 10, -2 }, { 598, 10, -2 }, { 9, 10, -2 }, { -1185, 10, -2 }, { -173, 10, -2 }, { -18, 10, -1 }, { -47, 10, -2 }, { 102, 10, -2 }, { 8, 10, -2 }, { -42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 120551, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 4, 5, 6, 7, 3, 1 } } } } }, 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 { "34", "1 -0.11", "12 0.11", "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 0.54", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "3 -0.57", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "6 -0.54", "7 0.37", "8 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 { 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 12 13 14 15 16 17 rings", "6 15 16 18 19 20 22 rings", "6 23 24 25 26 27 28 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 28, 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 } } }