PC-Compounds ::= { { id { id cid 5281411 }, 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, 88, 89, 90, 91, 92 }, element { 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, 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, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46 }, aid2 { 45, 91, 46, 92, 9, 19, 25, 33, 10, 20, 26, 34, 11, 30, 31, 12, 29, 32, 9, 11, 13, 23, 10, 12, 14, 24, 15, 47, 16, 48, 21, 49, 22, 50, 19, 51, 52, 20, 53, 54, 17, 55, 56, 18, 57, 58, 21, 27, 59, 22, 28, 60, 61, 62, 63, 64, 29, 30, 31, 35, 32, 36, 27, 65, 66, 28, 67, 68, 37, 38, 69, 70, 39, 40, 71, 72, 73, 74, 75, 76, 41, 77, 42, 78, 45, 79, 46, 80, 43, 81, 44, 82, 43, 83, 44, 84, 85, 86, 87, 88, 89, 90 }, order { 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, 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, double, single, double, single, double, 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, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 9, top 19, bottom 25, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 10, top 20, bottom 26, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 9, top 11, bottom 13, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 10, top 12, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 15, bottom 7, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 16, bottom 8, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 21, bottom 7, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 22, bottom 8, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 27, bottom 21, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 16, top 28, bottom 22, below 60, parity counterclockwise, type tetrahedral }, planar { left 21, ltop 11, lbottom 17, right 29, rtop 6, rbottom 69, parity same, type planar }, planar { left 22, ltop 12, lbottom 18, right 30, rtop 5, rbottom 70, parity same, type planar }, planar { left 27, ltop 17, lbottom 25, right 37, rtop 45, rbottom 79, parity same, type planar }, planar { left 28, ltop 18, lbottom 26, right 38, rtop 46, rbottom 80, parity same, 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, 88, 89, 90, 91, 92 }, conformers { { x { { 38835, 10, -4 }, { -3879, 10, -3 }, { 48951, 10, -4 }, { -48953, 10, -4 }, { 6865, 10, -4 }, { -6869, 10, -4 }, { 28997, 10, -4 }, { -29004, 10, -4 }, { 40784, 10, -4 }, { -40789, 10, -4 }, { 15094, 10, -4 }, { -15099, 10, -4 }, { 33601, 10, -4 }, { -33608, 10, -4 }, { 36513, 10, -4 }, { -36518, 10, -4 }, { 28123, 10, -4 }, { -28124, 10, -4 }, { 48079, 10, -4 }, { -48083, 10, -4 }, { 15626, 10, -4 }, { -15627, 10, -4 }, { 25803, 10, -4 }, { -25812, 10, -4 }, { 42976, 10, -4 }, { -42974, 10, -4 }, { 37009, 10, -4 }, { -37002, 10, -4 }, { 5683, 10, -4 }, { -5684, 10, -4 }, { 13409, 10, -4 }, { -13416, 10, -4 }, { 63455, 10, -4 }, { -63456, 10, -4 }, { 33647, 10, -4 }, { -3366, 10, -3 }, { 39663, 10, -4 }, { -39641, 10, -4 }, { 8728, 10, -4 }, { -8735, 10, -4 }, { 28936, 10, -4 }, { -28948, 10, -4 }, { 16541, 10, -4 }, { -16551, 10, -4 }, { 33943, 10, -4 }, { -33917, 10, -4 }, { 47496, 10, -4 }, { -47505, 10, -4 }, { 1022, 10, -3 }, { -10228, 10, -4 }, { 27643, 10, -4 }, { 3278, 10, -3 }, { -27647, 10, -4 }, { -32789, 10, -4 }, { 45313, 10, -4 }, { 3079, 10, -3 }, { -45317, 10, -4 }, { -30799, 10, -4 }, { 24859, 10, -4 }, { -24862, 10, -4 }, { 54946, 10, -4 }, { 50995, 10, -4 }, { -54954, 10, -4 }, { -50995, 10, -4 }, { 35153, 10, -4 }, { 50934, 10, -4 }, { -35151, 10, -4 }, { -5093, 10, -3 }, { 7284, 10, -4 }, { -7284, 10, -4 }, { 69062, 10, -4 }, { 63773, 10, -4 }, { 67514, 10, -4 }, { -67518, 10, -4 }, { -69061, 10, -4 }, { -63772, 10, -4 }, { 43318, 10, -4 }, { -43334, 10, -4 }, { 46252, 10, -4 }, { -46239, 10, -4 }, { -905, 10, -4 }, { 9, 10, -2 }, { 34919, 10, -4 }, { -34934, 10, -4 }, { 12942, 10, -4 }, { -12952, 10, -4 }, { 3708, 10, -3 }, { 23033, 10, -4 }, { -37146, 10, -4 }, { -22996, 10, -4 }, { 34985, 10, -4 }, { -3525, 10, -3 } }, y { { 46399, 10, -4 }, { -46418, 10, -4 }, { 2455, 10, -4 }, { -2459, 10, -4 }, { -16251, 10, -4 }, { 16257, 10, -4 }, { -1141, 10, -3 }, { 11412, 10, -4 }, { -852, 10, -3 }, { 8519, 10, -4 }, { -5209, 10, -4 }, { 5213, 10, -4 }, { -6585, 10, -4 }, { 6586, 10, -4 }, { -4255, 10, -4 }, { 4256, 10, -4 }, { 8422, 10, -4 }, { -8417, 10, -4 }, { -2148, 10, -4 }, { 2143, 10, -4 }, { 6447, 10, -4 }, { -644, 10, -3 }, { -26151, 10, -4 }, { 26153, 10, -4 }, { 1666, 10, -3 }, { -16662, 10, -4 }, { 1941, 10, -3 }, { -1941, 10, -3 }, { 15486, 10, -4 }, { -15479, 10, -4 }, { -2831, 10, -3 }, { 28314, 10, -4 }, { 253, 10, -3 }, { -2539, 10, -4 }, { -36758, 10, -4 }, { 3676, 10, -3 }, { 30641, 10, -4 }, { -30649, 10, -4 }, { -41319, 10, -4 }, { 41324, 10, -4 }, { -49763, 10, -4 }, { 49767, 10, -4 }, { -52033, 10, -4 }, { 52038, 10, -4 }, { 33747, 10, -4 }, { -33755, 10, -4 }, { -17174, 10, -4 }, { 17171, 10, -4 }, { -177, 10, -3 }, { 1772, 10, -4 }, { 1953, 10, -4 }, { -14197, 10, -4 }, { -1948, 10, -4 }, { 14199, 10, -4 }, { -2651, 10, -4 }, { -12316, 10, -4 }, { 2649, 10, -4 }, { 1232, 10, -3 }, { 10546, 10, -4 }, { -1054, 10, -3 }, { -10597, 10, -4 }, { 609, 10, -3 }, { 10589, 10, -4 }, { -6096, 10, -4 }, { 17819, 10, -4 }, { 23736, 10, -4 }, { -17818, 10, -4 }, { -23742, 10, -4 }, { 23855, 10, -4 }, { -23848, 10, -4 }, { 9403, 10, -4 }, { 5855, 10, -4 }, { -7587, 10, -4 }, { 7577, 10, -4 }, { -9413, 10, -4 }, { -5864, 10, -4 }, { -3503, 10, -3 }, { 35031, 10, -4 }, { 38049, 10, -4 }, { -38045, 10, -4 }, { -43385, 10, -4 }, { 43391, 10, -4 }, { -58175, 10, -4 }, { 58177, 10, -4 }, { -62209, 10, -4 }, { 62214, 10, -4 }, { 26346, 10, -4 }, { 3437, 10, -3 }, { -26425, 10, -4 }, { -34265, 10, -4 }, { 48184, 10, -4 }, { -53129, 10, -4 } }, z { { 32196, 10, -4 }, { 32187, 10, -4 }, { -7208, 10, -4 }, { -7201, 10, -4 }, { 319, 10, -4 }, { 317, 10, -4 }, { -9511, 10, -4 }, { -9504, 10, -4 }, { 1, 10, -3 }, { 17, 10, -4 }, { -518, 10, -3 }, { -5176, 10, -4 }, { -23427, 10, -4 }, { -23419, 10, -4 }, { 13965, 10, -4 }, { 13972, 10, -4 }, { 13201, 10, -4 }, { 13209, 10, -4 }, { -21781, 10, -4 }, { -21774, 10, -4 }, { 4698, 10, -4 }, { 4704, 10, -4 }, { -9192, 10, -4 }, { -9186, 10, -4 }, { -5749, 10, -4 }, { -5741, 10, -4 }, { 7737, 10, -4 }, { 7744, 10, -4 }, { 5948, 10, -4 }, { 5954, 10, -4 }, { -314, 10, -3 }, { -3139, 10, -4 }, { -2563, 10, -4 }, { -2556, 10, -4 }, { -13621, 10, -4 }, { -13612, 10, -4 }, { 1457, 10, -3 }, { 1457, 10, -3 }, { -1468, 10, -4 }, { -1471, 10, -4 }, { -11948, 10, -4 }, { -11941, 10, -4 }, { -5884, 10, -4 }, { -5885, 10, -4 }, { 2798, 10, -3 }, { 27979, 10, -4 }, { 8, 10, -2 }, { 806, 10, -4 }, { -14384, 10, -4 }, { -1438, 10, -3 }, { -26857, 10, -4 }, { -31263, 10, -4 }, { -26852, 10, -4 }, { -31254, 10, -4 }, { 20325, 10, -4 }, { 18733, 10, -4 }, { 20331, 10, -4 }, { 1874, 10, -3 }, { 23452, 10, -4 }, { 23461, 10, -4 }, { -23046, 10, -4 }, { -2837, 10, -3 }, { -23039, 10, -4 }, { -28363, 10, -4 }, { -13323, 10, -4 }, { -8365, 10, -4 }, { -13316, 10, -4 }, { -8356, 10, -4 }, { 12686, 10, -4 }, { 12693, 10, -4 }, { -8965, 10, -4 }, { 7843, 10, -4 }, { -3468, 10, -4 }, { -346, 10, -3 }, { -8959, 10, -4 }, { 7849, 10, -4 }, { -1823, 10, -3 }, { -18216, 10, -4 }, { 10095, 10, -4 }, { 10087, 10, -4 }, { 3086, 10, -4 }, { 3078, 10, -4 }, { -1533, 10, -3 }, { -15321, 10, -4 }, { -463, 10, -3 }, { -4634, 10, -4 }, { 35404, 10, -4 }, { 27608, 10, -4 }, { 35429, 10, -4 }, { 27789, 10, -4 }, { 40947, 10, -4 }, { 26099, 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 "0050968300000001" }, { 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 { 1934699, 10, -4 } }, { urn { label "Feature", name "Self Overlap", 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software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4736, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "56", "1 -0.68", "10 0.5", "11 0.51", "12 0.51", "17 0.28", "18 0.28", "19 0.5", "2 -0.68", "20 0.5", "21 -0.28", "22 -0.28", "23 -0.14", "24 -0.14", "25 0.64", "26 0.64", "27 -0.28", "28 -0.28", "29 -0.05", "3 -1.01", "30 -0.05", "31 0.1", "32 0.1", "33 0.5", "34 0.5", "35 -0.15", "36 -0.15", "37 -0.29", "38 -0.29", "39 -0.15", "4 -1.01", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "45 0.42", "46 0.42", "5 -0.57", "6 -0.57", "69 0.15", "7 0.14", "70 0.15", "77 0.15", "78 0.15", "79 0.15", "8 0.14", "80 0.15", "81 0.15", "82 0.15", "83 0.15", "84 0.15", "85 0.15", "86 0.15", "9 0.5", "91 0.4", "92 0.4" } }, { 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 { 36, 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 { "18", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 4 cation", "1 5 cation", "1 6 cation", "5 3 7 9 13 19 rings", "5 4 8 10 14 20 rings", "5 5 7 11 23 31 rings", "5 6 8 12 24 32 rings", "6 23 31 35 39 41 43 rings", "6 24 32 36 40 42 44 rings", "6 3 9 15 17 25 27 rings", "6 4 10 16 18 26 28 rings", "6 7 9 11 15 17 21 rings", "6 8 10 12 16 18 22 rings" } } }, count { heavy-atom 46, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }