PC-Compounds ::= { { id { id cid 70124960 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 21, 21, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 25, 6, 7, 11, 12, 13, 41, 20, 21, 48, 20, 22, 8, 27, 28, 9, 29, 30, 10, 31, 32, 10, 33, 34, 35, 36, 12, 37, 38, 39, 40, 14, 42, 43, 15, 16, 18, 44, 19, 45, 18, 19, 20, 46, 47, 22, 23, 24, 25, 49, 26, 50, 26, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 48, 49, 50, 51 }, conformers { { x { { 90758, 10, -4 }, { -67222, 10, -4 }, { -30449, 10, -4 }, { 4029, 10, -3 }, { 41886, 10, -4 }, { -75026, 10, -4 }, { -71667, 10, -4 }, { -89935, 10, -4 }, { -86465, 10, -4 }, { -95139, 10, -4 }, { -52951, 10, -4 }, { -44683, 10, -4 }, { -22411, 10, -4 }, { -7665, 10, -4 }, { -1495, 10, -4 }, { -176, 10, -4 }, { 19655, 10, -4 }, { 12164, 10, -4 }, { 13484, 10, -4 }, { 3378, 10, -3 }, { 53476, 10, -4 }, { 54216, 10, -4 }, { 64483, 10, -4 }, { 66592, 10, -4 }, { 76722, 10, -4 }, { 77779, 10, -4 }, { -71746, 10, -4 }, { -7349, 10, -3 }, { -70027, 10, -4 }, { -66148, 10, -4 }, { -95577, 10, -4 }, { -9162, 10, -3 }, { -8791, 10, -3 }, { -89653, 10, -4 }, { -95047, 10, -4 }, { -105534, 10, -4 }, { -50265, 10, -4 }, { -5041, 10, -3 }, { -46891, 10, -4 }, { -47148, 10, -4 }, { -28224, 10, -4 }, { -24712, 10, -4 }, { -24799, 10, -4 }, { -7227, 10, -4 }, { -4853, 10, -4 }, { 16769, 10, -4 }, { 1905, 10, -3 }, { 36217, 10, -4 }, { 63507, 10, -4 }, { 67515, 10, -4 }, { 87369, 10, -4 } }, y { { 19332, 10, -4 }, { -49, 10, -4 }, { -2479, 10, -4 }, { 8874, 10, -4 }, { -12932, 10, -4 }, { 766, 10, -4 }, { 10024, 10, -4 }, { -1329, 10, -4 }, { 8234, 10, -4 }, { 8576, 10, -4 }, { 1502, 10, -4 }, { -3863, 10, -4 }, { -7887, 10, -4 }, { -6637, 10, -4 }, { -15356, 10, -4 }, { 3238, 10, -4 }, { -4321, 10, -4 }, { -14197, 10, -4 }, { 4396, 10, -4 }, { -3127, 10, -4 }, { 6667, 10, -4 }, { -7017, 10, -4 }, { 15203, 10, -4 }, { -12692, 10, -4 }, { 9386, 10, -4 }, { -4312, 10, -4 }, { -7022, 10, -4 }, { 10451, 10, -4 }, { 20175, 10, -4 }, { 9216, 10, -4 }, { -228, 10, -4 }, { -11569, 10, -4 }, { -1329, 10, -4 }, { 16127, 10, -4 }, { 18692, 10, -4 }, { 6243, 10, -4 }, { -4341, 10, -4 }, { 11953, 10, -4 }, { 1527, 10, -4 }, { -14436, 10, -4 }, { 7386, 10, -4 }, { -18508, 10, -4 }, { -2797, 10, -4 }, { -23089, 10, -4 }, { 10091, 10, -4 }, { -21077, 10, -4 }, { 12117, 10, -4 }, { 17866, 10, -4 }, { 25823, 10, -4 }, { -23324, 10, -4 }, { -8693, 10, -4 } }, z { { -6034, 10, -4 }, { -4487, 10, -4 }, { 1472, 10, -4 }, { 2448, 10, -4 }, { -1545, 10, -4 }, { -16913, 10, -4 }, { 5248, 10, -4 }, { -14215, 10, -4 }, { 8671, 10, -4 }, { -3862, 10, -4 }, { -7296, 10, -4 }, { 4351, 10, -4 }, { 12338, 10, -4 }, { 9563, 10, -4 }, { 592, 10, -4 }, { 15962, 10, -4 }, { 4415, 10, -4 }, { -1982, 10, -4 }, { 13389, 10, -4 }, { 1754, 10, -4 }, { -605, 10, -4 }, { -3058, 10, -4 }, { -1406, 10, -4 }, { -653, 10, -3 }, { -4874, 10, -4 }, { -7396, 10, -4 }, { -23906, 10, -4 }, { -21854, 10, -4 }, { 1392, 10, -4 }, { 1466, 10, -3 }, { -23545, 10, -4 }, { -10646, 10, -4 }, { 13858, 10, -4 }, { 15574, 10, -4 }, { -8103, 10, -4 }, { -1311, 10, -4 }, { -16205, 10, -4 }, { -9515, 10, -4 }, { 13617, 10, -4 }, { 5958, 10, -4 }, { 127, 10, -4 }, { 13899, 10, -4 }, { 21767, 10, -4 }, { -4454, 10, -4 }, { 22981, 10, -4 }, { -9033, 10, -4 }, { 1864, 10, -3 }, { 4657, 10, -4 }, { 583, 10, -4 }, { -8506, 10, -4 }, { -10082, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E05A000000001" }, { 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 { 38035, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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"Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 58, 40, 35, 33, 78, 47, 60, 39, 75, 89, 69, 27, 55, 54, 92, 45, 51, 96, 93, 68, 14, 42, 67, 52, 84, 15, 23, 86, 62, 73, 41, 50, 56, 6, 3, 82, 34, 91, 8, 79, 63, 22, 16, 97, 12, 59, 32, 53, 13, 61, 24, 17, 70, 87, 21, 66, 20, 28, 74, 65, 10, 90, 37, 31, 11, 5, 80, 64, 71, 36, 48, 2, 95, 77, 9, 46, 7, 81, 18, 4, 26, 25, 76, 85, 30, 44, 72, 19, 29, 88, 57, 43, 49, 38, 94, 83 } } } } }, 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 { "32", "1 -0.18", "11 0.27", "12 0.27", "13 0.41", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.81", "20 0.13", "21 -0.15", "22 0.23", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "3 -0.9", "4 0.03", "41 0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.27", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.27", "7 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 { 72, 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 2 cation", "1 3 cation", "1 3 donor", "1 4 donor", "3 4 5 20 cation", "5 4 5 20 21 22 rings", "6 14 15 16 17 18 19 rings", "6 2 6 7 8 9 10 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 2 } } }