PC-Compounds ::= { { id { id cid 71542576 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 39, 39, 40, 40, 40, 41, 42, 42, 42, 43, 44 }, aid2 { 13, 27, 16, 60, 24, 38, 28, 40, 26, 31, 35, 43, 37, 38, 25, 34, 69, 30, 37, 74, 38, 85, 86, 14, 16, 45, 15, 46, 47, 18, 19, 48, 17, 49, 20, 22, 50, 21, 51, 52, 53, 54, 55, 23, 56, 25, 26, 57, 58, 59, 24, 29, 28, 61, 31, 30, 62, 63, 64, 33, 65, 66, 67, 68, 32, 32, 70, 36, 71, 35, 72, 73, 75, 76, 41, 77, 39, 41, 42, 78, 79, 80, 81, 82, 83, 84, 44, 87 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, triple, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 16, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 18, bottom 19, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 17, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 22, bottom 20, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 23, bottom 28, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 4, top 33, bottom 24, below 65, parity counterclockwise, type tetrahedral }, planar { left 20, ltop 17, lbottom 56, right 23, rtop 29, rbottom 24, parity opposite, type planar }, planar { left 33, ltop 28, lbottom 71, right 36, rtop 41, rbottom 77, parity same, type planar }, planar { left 39, ltop 37, lbottom 42, right 41, rtop 81, rbottom 36, parity opposite, type planar } }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, conformers { { x { { 1136, 10, -4 }, { -17843, 10, -4 }, { -57509, 10, -4 }, { -48289, 10, -4 }, { 15746, 10, -4 }, { 53948, 10, -4 }, { 78161, 10, -4 }, { -6974, 10, -4 }, { -77247, 10, -4 }, { 53896, 10, -4 }, { 7234, 10, -4 }, { -75752, 10, -4 }, { 3472, 10, -4 }, { 13027, 10, -4 }, { 18297, 10, -4 }, { -10131, 10, -4 }, { -18591, 10, -4 }, { 29306, 10, -4 }, { 23676, 10, -4 }, { -3187, 10, -3 }, { 32153, 10, -4 }, { -21784, 10, -4 }, { -36601, 10, -4 }, { -51092, 10, -4 }, { 43082, 10, -4 }, { 21821, 10, -4 }, { 11865, 10, -4 }, { -53708, 10, -4 }, { -28645, 10, -4 }, { 19683, 10, -4 }, { 4352, 10, -3 }, { 30498, 10, -4 }, { -49877, 10, -4 }, { 62095, 10, -4 }, { 69619, 10, -4 }, { -38972, 10, -4 }, { -5038, 10, -4 }, { -70706, 10, -4 }, { -16718, 10, -4 }, { -55975, 10, -4 }, { -27028, 10, -4 }, { -16073, 10, -4 }, { 87764, 10, -4 }, { 96423, 10, -4 }, { 8204, 10, -4 }, { 7896, 10, -4 }, { 21654, 10, -4 }, { 9931, 10, -4 }, { -8353, 10, -4 }, { -12867, 10, -4 }, { 38351, 10, -4 }, { 26315, 10, -4 }, { 32252, 10, -4 }, { 26811, 10, -4 }, { 15938, 10, -4 }, { -38551, 10, -4 }, { -26317, 10, -4 }, { -12775, 10, -4 }, { -28759, 10, -4 }, { -12682, 10, -4 }, { -55937, 10, -4 }, { 21117, 10, -4 }, { 13486, 10, -4 }, { 9117, 10, -4 }, { -64647, 10, -4 }, { -30869, 10, -4 }, { -311, 10, -2 }, { -17856, 10, -4 }, { 54332, 10, -4 }, { 30094, 10, -4 }, { -57563, 10, -4 }, { 6954, 10, -3 }, { 56078, 10, -4 }, { 7204, 10, -4 }, { 75393, 10, -4 }, { 62601, 10, -4 }, { -38809, 10, -4 }, { -51149, 10, -4 }, { -66071, 10, -4 }, { -56455, 10, -4 }, { -26261, 10, -4 }, { -10923, 10, -4 }, { -26013, 10, -4 }, { -10732, 10, -4 }, { -85457, 10, -4 }, { -69931, 10, -4 }, { 104105, 10, -4 } }, y { { -42944, 10, -4 }, { -24084, 10, -4 }, { -5899, 10, -4 }, { 7353, 10, -4 }, { 10181, 10, -4 }, { 31077, 10, -4 }, { -8868, 10, -4 }, { 18315, 10, -4 }, { -12038, 10, -4 }, { 3492, 10, -4 }, { 3217, 10, -3 }, { -9264, 10, -4 }, { -29248, 10, -4 }, { -28905, 10, -4 }, { -14905, 10, -4 }, { -22113, 10, -4 }, { -2636, 10, -3 }, { -1028, 10, -3 }, { -15099, 10, -4 }, { -18941, 10, -4 }, { 4505, 10, -4 }, { -41355, 10, -4 }, { -1031, 10, -3 }, { -5585, 10, -4 }, { 10052, 10, -4 }, { 13481, 10, -4 }, { -48236, 10, -4 }, { 7864, 10, -4 }, { -571, 10, -3 }, { 26371, 10, -4 }, { 24943, 10, -4 }, { 31984, 10, -4 }, { 2046, 10, -3 }, { 8819, 10, -4 }, { -2422, 10, -4 }, { 28234, 10, -4 }, { 27253, 10, -4 }, { -9306, 10, -4 }, { 33696, 10, -4 }, { 15152, 10, -4 }, { 2532, 10, -3 }, { 48167, 10, -4 }, { -15511, 10, -4 }, { -21509, 10, -4 }, { -2439, 10, -3 }, { -33354, 10, -4 }, { -35461, 10, -4 }, { -7824, 10, -4 }, { -11313, 10, -4 }, { -24019, 10, -4 }, { -1627, 10, -3 }, { -1235, 10, -3 }, { -21847, 10, -4 }, { -5125, 10, -4 }, { -18464, 10, -4 }, { -21623, 10, -4 }, { -44892, 10, -4 }, { -47261, 10, -4 }, { -43608, 10, -4 }, { -20562, 10, -4 }, { -13172, 10, -4 }, { -48921, 10, -4 }, { -42396, 10, -4 }, { -58392, 10, -4 }, { 8553, 10, -4 }, { 4707, 10, -4 }, { -1181, 10, -3 }, { -6225, 10, -4 }, { -6513, 10, -4 }, { 41604, 10, -4 }, { 2396, 10, -3 }, { 15677, 10, -4 }, { 14071, 10, -4 }, { 40464, 10, -4 }, { 1881, 10, -4 }, { -98, 10, -2 }, { 37262, 10, -4 }, { 14733, 10, -4 }, { 11047, 10, -4 }, { 25633, 10, -4 }, { 15029, 10, -4 }, { 53971, 10, -4 }, { 52617, 10, -4 }, { 49428, 10, -4 }, { -11565, 10, -4 }, { -6929, 10, -4 }, { -26831, 10, -4 } }, z { { 18567, 10, -4 }, { 25027, 10, -4 }, { -20471, 10, -4 }, { 12596, 10, -4 }, { 24061, 10, -4 }, { -743, 10, -4 }, { -10721, 10, -4 }, { 17949, 10, -4 }, { -10336, 10, -4 }, { -2625, 10, -4 }, { 5493, 10, -4 }, { -33111, 10, -4 }, { 15128, 10, -4 }, { 3091, 10, -4 }, { -561, 10, -4 }, { 13099, 10, -4 }, { 779, 10, -4 }, { 9336, 10, -4 }, { -1494, 10, -3 }, { 447, 10, -4 }, { 8035, 10, -4 }, { 252, 10, -4 }, { -8805, 10, -4 }, { -7711, 10, -4 }, { 2495, 10, -4 }, { 13952, 10, -4 }, { 26189, 10, -4 }, { -583, 10, -4 }, { -20701, 10, -4 }, { 6964, 10, -4 }, { 1267, 10, -4 }, { 1416, 10, -4 }, { -7993, 10, -4 }, { -1317, 10, -3 }, { -20086, 10, -4 }, { -7005, 10, -4 }, { 9759, 10, -4 }, { -20343, 10, -4 }, { 2808, 10, -4 }, { 21604, 10, -4 }, { 582, 10, -4 }, { -1019, 10, -4 }, { -17109, 10, -4 }, { -22859, 10, -4 }, { 23757, 10, -4 }, { -5525, 10, -4 }, { 4692, 10, -4 }, { -385, 10, -4 }, { 12356, 10, -4 }, { -8248, 10, -4 }, { 7783, 10, -4 }, { 19673, 10, -4 }, { -15883, 10, -4 }, { -18172, 10, -4 }, { -21926, 10, -4 }, { 8643, 10, -4 }, { 9577, 10, -4 }, { -1654, 10, -4 }, { -7905, 10, -4 }, { 32478, 10, -4 }, { -1369, 10, -4 }, { 20429, 10, -4 }, { 35305, 10, -4 }, { 29193, 10, -4 }, { 392, 10, -4 }, { -23148, 10, -4 }, { -29452, 10, -4 }, { -19005, 10, -4 }, { -1003, 10, -4 }, { -3591, 10, -4 }, { -14897, 10, -4 }, { -8979, 10, -4 }, { -20682, 10, -4 }, { -394, 10, -4 }, { -28387, 10, -4 }, { -24184, 10, -4 }, { -13066, 10, -4 }, { 3141, 10, -3 }, { 22628, 10, -4 }, { 18505, 10, -4 }, { 3996, 10, -4 }, { 6714, 10, -4 }, { -2085, 10, -4 }, { -10488, 10, -4 }, { -34965, 10, -4 }, { -41084, 10, -4 }, { -27964, 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 "0443A73000000003" }, { 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 { 1270984, 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 { 7108, 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 { "10483366 6 18411424990852818910", "12124843 1 18339912814274019773", "13811026 1 18272649082532695910", "14279260 333 18270118995025311278", "14931854 50 18410282615029137413", "15001296 14 18118110596723847241", "15264996 154 18191002556926265891", "15351339 4 18263357006608518594", "15975801 100 17531805732750199524", "16067689 391 18129955485751293606", "17627616 140 18262794052122415291", "17852330 162 18263099842080640204", "19311894 1 18268431402725132467", "20764821 26 18336253639476131497", "21133410 230 17750255728321088051", "21792965 78 18267597806320631910", "3388396 114 18335692798573185533", "354706 132 18041285365817248709", "437795 70 18271806860340726615", "44880168 125 17131821097418983461", "463206 1 18340208591233706721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 83773, 10, -2 }, { 2004, 10, -2 }, { 591, 10, -2 }, { 244, 10, -2 }, { 2209, 10, -2 }, { 46, 10, -2 }, { 29, 10, -2 }, { 462, 10, -2 }, { 1984, 10, -2 }, { -26, 10, -2 }, { -3, 10, 0 }, { -113, 10, -2 }, { 188, 10, -2 }, { 13, 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 { 1713321, 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 { 4774, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 9, 15, 19, 24, 5, 17, 1, 14, 16, 8, 12, 2, 18, 10, 20, 6, 13, 21, 22, 4, 23, 11, 7 } } } } }, 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 { "51", "1 -0.56", "10 -0.87", "11 -0.54", "12 -0.8", "13 0.28", "16 0.28", "17 0.14", "18 0.14", "2 -0.68", "20 -0.29", "21 -0.12", "23 -0.28", "24 0.42", "25 0.11", "26 0.54", "27 0.28", "28 0.42", "29 0.14", "3 -0.43", "30 0.12", "31 0.54", "32 -0.14", "33 -0.29", "34 0.37", "35 0.28", "36 -0.15", "37 0.62", "38 0.78", "39 -0.12", "4 -0.56", "40 0.28", "41 -0.15", "42 0.14", "43 0.04", "44 -0.18", "5 -0.57", "56 0.15", "6 -0.57", "60 0.4", "69 0.4", "7 -0.32", "70 0.15", "71 0.15", "74 0.37", "77 0.15", "8 -0.57", "81 0.15", "85 0.37", "86 0.37", "87 0.18", "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 { 98, 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 { "14", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 21 25 26 30 31 32 rings" } } }, count { heavy-atom 44, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 824 } } }