PC-Compounds ::= { { id { id cid 11204146 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { f, f, f, f, f, f, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 39, 39, 40, 40, 40, 41, 41, 42 }, aid2 { 37, 37, 37, 38, 38, 38, 16, 17, 19, 66, 21, 13, 15, 18, 21, 22, 31, 18, 27, 16, 19, 43, 20, 21, 24, 25, 17, 44, 45, 46, 47, 48, 49, 26, 50, 51, 28, 29, 23, 27, 26, 30, 52, 53, 54, 55, 56, 57, 58, 59, 32, 60, 33, 61, 35, 36, 62, 63, 64, 34, 38, 34, 37, 65, 39, 40, 41, 67, 42, 68, 69, 70, 71, 42, 72, 73 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 10, top 16, bottom 19, below 43, parity clockwise, type tetrahedral } }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 4999, 10, -3 }, { 28833, 10, -4 }, { 35265, 10, -4 }, { 55534, 10, -4 }, { 55039, 10, -4 }, { 69634, 10, -4 }, { -81961, 10, -4 }, { -48727, 10, -4 }, { -2431, 10, -4 }, { -54576, 10, -4 }, { -505, 10, -4 }, { -37615, 10, -4 }, { -5936, 10, -3 }, { 19549, 10, -4 }, { -64576, 10, -4 }, { -72375, 10, -4 }, { -77191, 10, -4 }, { -41021, 10, -4 }, { -61384, 10, -4 }, { 29293, 10, -4 }, { 4594, 10, -4 }, { -14462, 10, -4 }, { -18359, 10, -4 }, { 22538, 10, -4 }, { 21383, 10, -4 }, { -31872, 10, -4 }, { -24389, 10, -4 }, { 38201, 10, -4 }, { 29243, 10, -4 }, { -8593, 10, -4 }, { 753, 10, -3 }, { 4706, 10, -3 }, { 38103, 10, -4 }, { 47011, 10, -4 }, { -3281, 10, -4 }, { -4518, 10, -4 }, { 38053, 10, -4 }, { 56594, 10, -4 }, { 6106, 10, -4 }, { -7405, 10, -4 }, { 4868, 10, -4 }, { 10179, 10, -4 }, { -5216, 10, -3 }, { -60689, 10, -4 }, { -66961, 10, -4 }, { -70495, 10, -4 }, { -768, 10, -2 }, { -85075, 10, -4 }, { -7539, 10, -3 }, { -67414, 10, -4 }, { -66224, 10, -4 }, { 20048, 10, -4 }, { 33123, 10, -4 }, { 16675, 10, -4 }, { 30735, 10, -4 }, { 21835, 10, -4 }, { 13251, 10, -4 }, { -35006, 10, -4 }, { -22033, 10, -4 }, { 38531, 10, -4 }, { 22187, 10, -4 }, { 13153, 10, -4 }, { 916, 10, -4 }, { 14227, 10, -4 }, { 53915, 10, -4 }, { -50192, 10, -4 }, { -8659, 10, -4 }, { 10326, 10, -4 }, { -18154, 10, -4 }, { -4878, 10, -4 }, { -2294, 10, -4 }, { 8017, 10, -4 }, { 17485, 10, -4 } }, y { { -25557, 10, -4 }, { -23235, 10, -4 }, { -32928, 10, -4 }, { 19957, 10, -4 }, { -1168, 10, -4 }, { 6322, 10, -4 }, { -3825, 10, -4 }, { -7169, 10, -4 }, { 19746, 10, -4 }, { 2524, 10, -4 }, { 16024, 10, -4 }, { 18244, 10, -4 }, { -9688, 10, -4 }, { 24036, 10, -4 }, { 12959, 10, -4 }, { -14387, 10, -4 }, { 6817, 10, -4 }, { 5903, 10, -4 }, { -6985, 10, -4 }, { 12974, 10, -4 }, { 19758, 10, -4 }, { 12061, 10, -4 }, { -536, 10, -4 }, { 26625, 10, -4 }, { 37718, 10, -4 }, { -3752, 10, -4 }, { 21009, 10, -4 }, { 15195, 10, -4 }, { 702, 10, -4 }, { -10476, 10, -4 }, { 15922, 10, -4 }, { 5141, 10, -4 }, { -9352, 10, -4 }, { -7133, 10, -4 }, { -19486, 10, -4 }, { -10936, 10, -4 }, { -22476, 10, -4 }, { 7518, 10, -4 }, { -28954, 10, -4 }, { -19289, 10, -4 }, { -20406, 10, -4 }, { -29414, 10, -4 }, { -17885, 10, -4 }, { 20435, 10, -4 }, { 18105, 10, -4 }, { -18028, 10, -4 }, { -22682, 10, -4 }, { 14385, 10, -4 }, { 3073, 10, -4 }, { -14908, 10, -4 }, { 2618, 10, -4 }, { 18104, 10, -4 }, { 29008, 10, -4 }, { 35111, 10, -4 }, { 42443, 10, -4 }, { 37812, 10, -4 }, { 44533, 10, -4 }, { -13472, 10, -4 }, { 31038, 10, -4 }, { 24657, 10, -4 }, { -1175, 10, -4 }, { 25026, 10, -4 }, { 1545, 10, -3 }, { 7317, 10, -4 }, { -14973, 10, -4 }, { -556, 10, -3 }, { -4123, 10, -4 }, { -36067, 10, -4 }, { -21119, 10, -4 }, { -9714, 10, -4 }, { -27074, 10, -4 }, { -20786, 10, -4 }, { -36788, 10, -4 } }, z { { -23788, 10, -4 }, { -27957, 10, -4 }, { -9584, 10, -4 }, { 23073, 10, -4 }, { 27958, 10, -4 }, { 13684, 10, -4 }, { 4575, 10, -4 }, { -23777, 10, -4 }, { -21248, 10, -4 }, { 4249, 10, -4 }, { 1561, 10, -4 }, { -76, 10, -3 }, { -2538, 10, -4 }, { -12331, 10, -4 }, { 6834, 10, -4 }, { 4057, 10, -4 }, { 12779, 10, -4 }, { 3583, 10, -4 }, { -17487, 10, -4 }, { -8067, 10, -4 }, { -1104, 10, -3 }, { 2433, 10, -4 }, { 6848, 10, -4 }, { -27376, 10, -4 }, { -5334, 10, -4 }, { 7463, 10, -4 }, { -1223, 10, -4 }, { 2434, 10, -4 }, { -14694, 10, -4 }, { 10858, 10, -4 }, { 13858, 10, -4 }, { 631, 10, -3 }, { -10821, 10, -4 }, { -318, 10, -4 }, { 1628, 10, -4 }, { 24191, 10, -4 }, { -17908, 10, -4 }, { 17533, 10, -4 }, { 5731, 10, -4 }, { -12744, 10, -4 }, { 28292, 10, -4 }, { 19064, 10, -4 }, { -1459, 10, -4 }, { 13854, 10, -4 }, { -2545, 10, -4 }, { 14237, 10, -4 }, { -1561, 10, -4 }, { 13414, 10, -4 }, { 2293, 10, -3 }, { -22048, 10, -4 }, { -19487, 10, -4 }, { -33802, 10, -4 }, { -2901, 10, -3 }, { -31127, 10, -4 }, { -8626, 10, -4 }, { 5512, 10, -4 }, { -8138, 10, -4 }, { 11159, 10, -4 }, { -4654, 10, -4 }, { 7709, 10, -4 }, { -22737, 10, -4 }, { 15245, 10, -4 }, { 22562, 10, -4 }, { 13843, 10, -4 }, { 2704, 10, -4 }, { -33253, 10, -4 }, { 31586, 10, -4 }, { -1316, 10, -4 }, { -13733, 10, -4 }, { -17398, 10, -4 }, { -18521, 10, -4 }, { 3868, 10, -3 }, { 22258, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AAF63200000001" }, { 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 { 1600317, 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 { 50747, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 18263371428803100405", "11093857 51 18195557920179450494", "11578080 2 16772658000443803706", "11991303 11 15213592251461476787", "12156800 1 16545727575838193710", "12608794 3 18042668676041188094", "131258 38 16660636414959537938", "1361 2 18340778069410661510", "13811026 1 18409726223079261503", "14725015 67 18186799158580221304", "15001296 14 18409448133291368735", "15183329 4 17822015319820329773", "15328829 1 18269850735673448817", "15849732 13 17749096825299778448", "16728300 4 16589962977090472794", "19315092 285 17274547508125742214", "20028762 73 18334859432915062011", "21781051 124 16951147147998864571", "21792938 703 18200589324048529255", "21814621 53 17702951314509220409", "22149856 69 18129683958256288307", "23559900 14 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10, -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 { 4349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 51, 25, 54, 36, 49, 63, 14, 56, 45, 8, 60, 66, 40, 43, 59, 28, 52, 23, 33, 20, 17, 46, 29, 44, 65, 57, 53, 61, 32, 27, 2, 38, 35, 26, 55, 62, 21, 39, 47, 48, 37, 31, 4, 18, 34, 9, 7, 50, 58, 12, 16, 15, 30, 24, 11, 41, 6, 64, 19, 13, 10, 22, 5, 3 } } } } }, 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 -0.34", "10 -0.84", "11 -0.48", "12 -0.62", "13 0.37", "14 0.2", "15 0.37", "16 0.28", "17 0.28", "18 0.41", "19 0.28", "2 -0.34", "20 -0.14", "21 0.57", "22 0.12", "26 -0.15", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.34", "31 0.3", "32 -0.14", "33 -0.14", "34 -0.15", "35 -0.14", "36 -0.15", "37 1.16", "38 1.16", "39 -0.15", "4 -0.34", "40 0.14", "41 -0.15", "42 -0.15", "5 -0.34", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "65 0.15", "66 0.4", "67 0.15", "68 0.15", "7 -0.56", "72 0.15", "73 0.15", "8 -0.68", "9 -0.57" } }, { 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 { 102, 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 7 acceptor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "3 10 12 18 cation", "3 14 24 25 hydrophobe", "6 12 18 22 23 26 27 rings", "6 20 28 29 32 33 34 rings", "6 30 35 36 39 41 42 rings", "6 7 10 13 15 16 17 rings" } } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }