PC-Compounds ::= { { id { id cid 60158428 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 38, 38, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 44, 44, 44 }, aid2 { 11, 25, 14, 15, 19, 30, 40, 29, 37, 44, 12, 15, 19, 14, 17, 18, 20, 21, 29, 12, 13, 14, 16, 45, 15, 46, 47, 22, 23, 20, 48, 49, 21, 50, 51, 24, 52, 53, 54, 55, 27, 56, 28, 57, 26, 58, 59, 31, 32, 33, 60, 61, 30, 62, 30, 63, 34, 35, 64, 36, 65, 38, 39, 66, 67, 68, 37, 69, 37, 70, 41, 71, 42, 72, 73, 74, 75, 43, 76, 43, 77, 78, 79, 80, 81 }, order { single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 16, below 45, 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, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -21442, 10, -4 }, { -10706, 10, -4 }, { 22207, 10, -4 }, { 29137, 10, -4 }, { 10741, 10, -4 }, { -48657, 10, -4 }, { -53937, 10, -4 }, { 16582, 10, -4 }, { -18671, 10, -4 }, { -40108, 10, -4 }, { -6756, 10, -4 }, { 4576, 10, -4 }, { 1, 10, -4 }, { -12178, 10, -4 }, { 14318, 10, -4 }, { 6236, 10, -4 }, { -23579, 10, -4 }, { -20583, 10, -4 }, { 28136, 10, -4 }, { -38194, 10, -4 }, { -35198, 10, -4 }, { 5956, 10, -4 }, { 803, 10, -3 }, { 39719, 10, -4 }, { -31225, 10, -4 }, { 51547, 10, -4 }, { 7473, 10, -4 }, { 9548, 10, -4 }, { -46622, 10, -4 }, { 9269, 10, -4 }, { -40358, 10, -4 }, { -2973, 10, -3 }, { 63581, 10, -4 }, { -51331, 10, -4 }, { -47993, 10, -4 }, { -37366, 10, -4 }, { -46496, 10, -4 }, { 7317, 10, -3 }, { 65109, 10, -4 }, { 12539, 10, -4 }, { 84287, 10, -4 }, { 76225, 10, -4 }, { 85815, 10, -4 }, { -63072, 10, -4 }, { 3876, 10, -4 }, { -4099, 10, -4 }, { 197, 10, -4 }, { -22448, 10, -4 }, { -17281, 10, -4 }, { -14655, 10, -4 }, { -16863, 10, -4 }, { -44728, 10, -4 }, { -41283, 10, -4 }, { -36214, 10, -4 }, { -41638, 10, -4 }, { 4587, 10, -4 }, { 8601, 10, -4 }, { 3655, 10, -3 }, { 42638, 10, -4 }, { 48658, 10, -4 }, { 54493, 10, -4 }, { 7249, 10, -4 }, { 10967, 10, -4 }, { -41908, 10, -4 }, { -22711, 10, -4 }, { -58633, 10, -4 }, { -42829, 10, -4 }, { -56181, 10, -4 }, { -54937, 10, -4 }, { -36164, 10, -4 }, { 72079, 10, -4 }, { 57695, 10, -4 }, { 13532, 10, -4 }, { 21799, 10, -4 }, { 3782, 10, -4 }, { 91751, 10, -4 }, { 77413, 10, -4 }, { 94469, 10, -4 }, { -70823, 10, -4 }, { -57853, 10, -4 }, { -68129, 10, -4 } }, y { { 8422, 10, -4 }, { -22691, 10, -4 }, { -17614, 10, -4 }, { 9651, 10, -4 }, { 60761, 10, -4 }, { 20524, 10, -4 }, { -35695, 10, -4 }, { -551, 10, -4 }, { -5265, 10, -4 }, { 3135, 10, -4 }, { -747, 10, -4 }, { 756, 10, -3 }, { -8254, 10, -4 }, { -10609, 10, -4 }, { -9806, 10, -4 }, { 21845, 10, -4 }, { -1414, 10, -3 }, { 9051, 10, -4 }, { 1284, 10, -4 }, { -11181, 10, -4 }, { 12012, 10, -4 }, { 32491, 10, -4 }, { 24277, 10, -4 }, { -7796, 10, -4 }, { -4852, 10, -4 }, { -4818, 10, -4 }, { 45568, 10, -4 }, { 37354, 10, -4 }, { 8476, 10, -4 }, { 47999, 10, -4 }, { -11679, 10, -4 }, { -8387, 10, -4 }, { -13475, 10, -4 }, { -1344, 10, -4 }, { -2204, 10, -3 }, { -18748, 10, -4 }, { -25577, 10, -4 }, { -9289, 10, -4 }, { -25667, 10, -4 }, { 62527, 10, -4 }, { -17295, 10, -4 }, { -33674, 10, -4 }, { -29487, 10, -4 }, { -42258, 10, -4 }, { 7918, 10, -4 }, { -18176, 10, -4 }, { -2706, 10, -4 }, { -24642, 10, -4 }, { -12409, 10, -4 }, { 11024, 10, -4 }, { 16229, 10, -4 }, { -13794, 10, -4 }, { -17345, 10, -4 }, { 22488, 10, -4 }, { 10511, 10, -4 }, { 30768, 10, -4 }, { 16307, 10, -4 }, { -18209, 10, -4 }, { -6258, 10, -4 }, { -6096, 10, -4 }, { 5727, 10, -4 }, { 5382, 10, -3 }, { 38528, 10, -4 }, { -8933, 10, -4 }, { -3154, 10, -4 }, { -8239, 10, -4 }, { -6838, 10, -4 }, { 4077, 10, -4 }, { -26878, 10, -4 }, { -21452, 10, -4 }, { 179, 10, -4 }, { -29046, 10, -4 }, { 73282, 10, -4 }, { 57833, 10, -4 }, { 59136, 10, -4 }, { -14039, 10, -4 }, { -43171, 10, -4 }, { -35722, 10, -4 }, { -35406, 10, -4 }, { -47296, 10, -4 }, { -50032, 10, -4 } }, z { { 11332, 10, -4 }, { -2561, 10, -4 }, { 17415, 10, -4 }, { -15081, 10, -4 }, { 17888, 10, -4 }, { -44998, 10, -4 }, { 34205, 10, -4 }, { 1727, 10, -4 }, { -15685, 10, -4 }, { -32193, 10, -4 }, { 5462, 10, -4 }, { -853, 10, -4 }, { 16925, 10, -4 }, { -4571, 10, -4 }, { 12274, 10, -4 }, { 4174, 10, -4 }, { -26257, 10, -4 }, { -18362, 10, -4 }, { -6084, 10, -4 }, { -29517, 10, -4 }, { -21624, 10, -4 }, { -4834, 10, -4 }, { 17792, 10, -4 }, { -2878, 10, -4 }, { 18214, 10, -4 }, { -11986, 10, -4 }, { -227, 10, -4 }, { 22401, 10, -4 }, { -43298, 10, -4 }, { 13391, 10, -4 }, { 10177, 10, -4 }, { 31624, 10, -4 }, { -9148, 10, -4 }, { -53725, 10, -4 }, { 15552, 10, -4 }, { 36998, 10, -4 }, { 28962, 10, -4 }, { 77, 10, -4 }, { -15747, 10, -4 }, { 31933, 10, -4 }, { 2701, 10, -4 }, { -13123, 10, -4 }, { -3899, 10, -4 }, { 25426, 10, -4 }, { -11778, 10, -4 }, { 1906, 10, -3 }, { 26349, 10, -4 }, { -23395, 10, -4 }, { -35066, 10, -4 }, { -27412, 10, -4 }, { -112, 10, -2 }, { -21143, 10, -4 }, { -37979, 10, -4 }, { -24638, 10, -4 }, { -12903, 10, -4 }, { -15474, 10, -4 }, { 25088, 10, -4 }, { -4154, 10, -4 }, { 7571, 10, -4 }, { -22508, 10, -4 }, { -11079, 10, -4 }, { -7291, 10, -4 }, { 3309, 10, -3 }, { -164, 10, -4 }, { 38068, 10, -4 }, { -49407, 10, -4 }, { -57854, 10, -4 }, { -61902, 10, -4 }, { 8768, 10, -4 }, { 47453, 10, -4 }, { 5299, 10, -4 }, { -22939, 10, -4 }, { 33736, 10, -4 }, { 35425, 10, -4 }, { 3757, 10, -3 }, { 9888, 10, -4 }, { -18257, 10, -4 }, { -1855, 10, -4 }, { 2183, 10, -3 }, { 1722, 10, -3 }, { 31247, 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 "0395F1DC00000001" }, { 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 { 159228, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55828, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release 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label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "57", "1 -0.33", "10 -0.66", "11 0.29", "12 0.44", "13 0.06", "14 0.57", "15 0.57", "16 -0.14", "17 0.3", "18 0.3", "19 0.57", "2 -0.57", "20 0.3", "21 0.3", "22 -0.15", "23 -0.15", "24 0.06", "25 0.1", "26 0.14", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.14", "34 0.06", "35 -0.15", "36 -0.15", "37 0.08", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.28", "41 -0.15", "42 -0.15", "43 -0.15", "44 0.28", "5 -0.36", "56 0.15", "57 0.15", "6 -0.57", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.36", "70 0.15", "71 0.15", "72 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.42", "9 -0.66" } }, { 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 { 14, 10, 0 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 11 12 13 15 rings", "6 16 22 23 27 28 30 rings", "6 25 31 32 35 36 37 rings", "6 33 38 39 41 42 43 rings", "6 9 10 17 18 20 21 rings" } } }, count { heavy-atom 44, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }