PC-Compounds ::= { { id { id cid 52564377 }, 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 }, element { br, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 23, 5, 6, 7, 15, 15, 23, 14, 12, 13, 14, 16, 17, 10, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 18, 21, 37, 38, 19, 20, 22, 39, 24, 40, 25, 41, 27, 42, 23, 43, 26, 44, 26, 45, 46, 47, 48 }, order { single, double, double, single, single, 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, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 6626, 10, -3 }, { 37826, 10, -4 }, { 53511, 10, -4 }, { -23168, 10, -4 }, { 39632, 10, -4 }, { 4321, 10, -3 }, { 21154, 10, -4 }, { -28731, 10, -4 }, { -5296, 10, -4 }, { -1208, 10, -4 }, { 2893, 10, -4 }, { 13822, 10, -4 }, { 17857, 10, -4 }, { -19895, 10, -4 }, { 43983, 10, -4 }, { -23883, 10, -4 }, { -43089, 10, -4 }, { 42741, 10, -4 }, { -48406, 10, -4 }, { -5159, 10, -3 }, { -21941, 10, -4 }, { 49703, 10, -4 }, { 56, 10, -1 }, { -62226, 10, -4 }, { -65409, 10, -4 }, { -70728, 10, -4 }, { -23022, 10, -4 }, { -2901, 10, -4 }, { -6557, 10, -4 }, { -397, 10, -3 }, { 404, 10, -4 }, { 512, 10, -4 }, { 16304, 10, -4 }, { 16419, 10, -4 }, { 2067, 10, -3 }, { 23268, 10, -4 }, { -31006, 10, -4 }, { -14494, 10, -4 }, { 37255, 10, -4 }, { -42242, 10, -4 }, { -47974, 10, -4 }, { -19178, 10, -4 }, { 50038, 10, -4 }, { -66379, 10, -4 }, { -72035, 10, -4 }, { -81489, 10, -4 }, { -25582, 10, -4 }, { -21344, 10, -4 } }, y { { 30968, 10, -4 }, { -18811, 10, -4 }, { 1968, 10, -4 }, { -16307, 10, -4 }, { -24344, 10, -4 }, { -25458, 10, -4 }, { -15762, 10, -4 }, { 2655, 10, -4 }, { -4295, 10, -4 }, { -11284, 10, -4 }, { -9585, 10, -4 }, { -10199, 10, -4 }, { -8506, 10, -4 }, { -6527, 10, -4 }, { -227, 10, -3 }, { 14061, 10, -4 }, { 76, 10, -3 }, { 8169, 10, -4 }, { -12123, 10, -4 }, { 11817, 10, -4 }, { 25791, 10, -4 }, { 19801, 10, -4 }, { 17808, 10, -4 }, { -13948, 10, -4 }, { 9994, 10, -4 }, { -289, 10, -3 }, { 38518, 10, -4 }, { 6352, 10, -4 }, { -7274, 10, -4 }, { -21906, 10, -4 }, { -4048, 10, -4 }, { -20125, 10, -4 }, { -15825, 10, -4 }, { 304, 10, -4 }, { 205, 10, -3 }, { -12942, 10, -4 }, { 16242, 10, -4 }, { 11798, 10, -4 }, { 7528, 10, -4 }, { -21036, 10, -4 }, { 22027, 10, -4 }, { 23965, 10, -4 }, { 29106, 10, -4 }, { -2398, 10, -3 }, { 186, 10, -2 }, { -4311, 10, -4 }, { 41036, 10, -4 }, { 46635, 10, -4 } }, z { { 13007, 10, -4 }, { -3479, 10, -4 }, { 9943, 10, -4 }, { 11897, 10, -4 }, { -16723, 10, -4 }, { 8188, 10, -4 }, { -931, 10, -4 }, { -886, 10, -4 }, { 2658, 10, -4 }, { -10319, 10, -4 }, { 1444, 10, -3 }, { -12681, 10, -4 }, { 11688, 10, -4 }, { 5127, 10, -4 }, { -3638, 10, -4 }, { -881, 10, -3 }, { -362, 10, -4 }, { -1254, 10, -3 }, { 203, 10, -4 }, { -425, 10, -4 }, { 211, 10, -4 }, { -8154, 10, -4 }, { 3935, 10, -4 }, { 704, 10, -4 }, { 78, 10, -4 }, { 642, 10, -4 }, { -377, 10, -3 }, { 2078, 10, -4 }, { -18989, 10, -4 }, { -9765, 10, -4 }, { 23575, 10, -4 }, { 16403, 10, -4 }, { -21734, 10, -4 }, { -14243, 10, -4 }, { 10897, 10, -4 }, { 20108, 10, -4 }, { -16867, 10, -4 }, { -13858, 10, -4 }, { -21844, 10, -4 }, { -298, 10, -4 }, { -701, 10, -4 }, { 10572, 10, -4 }, { -13682, 10, -4 }, { 1012, 10, -4 }, { 57, 10, -4 }, { 1009, 10, -4 }, { -14002, 10, -4 }, { 3223, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0322119900000003" }, { 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 { 705864, 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 { 40615, 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 { "10673678 19 18130508638799500296", "10692045 39 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"34797466 226 18059863856461877439", "4072396 5 14634866457348640410", "4112364 45 17916284170353240264", "4325135 7 18411138043327877751", "4340502 62 18040713684343338474", "46194498 28 18059018276771092702", "5104073 3 18334019354465337003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54172, 10, -2 }, { 1827, 10, -2 }, { 329, 10, -2 }, { 125, 10, -2 }, { 643, 10, -2 }, { 232, 10, -2 }, { 2, 10, -2 }, { 636, 10, -2 }, { -207, 10, -2 }, { -296, 10, -2 }, { 1, 10, -1 }, { -15, 10, -1 }, { -21, 10, -2 }, { 158, 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 { 11, 10, 2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3174, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 66, 62, 50, 118, 40, 78, 18, 113, 49, 101, 107, 77, 58, 79, 123, 57, 112, 37, 98, 36, 71, 85, 130, 87, 20, 88, 27, 12, 32, 60, 89, 96, 90, 11, 114, 105, 99, 35, 46, 106, 91, 121, 83, 128, 21, 108, 95, 55, 131, 13, 93, 5, 129, 19, 8, 120, 9, 30, 82, 127, 24, 44, 75, 47, 97, 33, 52, 115, 125, 111, 74, 126, 41, 70, 23, 59, 119, 42, 67, 72, 43, 45, 92, 15, 73, 26, 10, 16, 63, 69, 100, 124, 84, 28, 56, 25, 39, 14, 76, 29, 17, 22, 110, 61, 102, 65, 132, 51, 48, 1, 94, 6, 31, 64, 81, 103, 7, 109, 80, 122, 116, 117, 68, 54, 34, 38, 104, 4, 53, 2, 86 } } } } }, 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 { "35", "1 -0.06", "12 0.36", "13 0.36", "14 0.57", "15 -0.02", "16 0.44", "17 0.12", "18 -0.15", "19 -0.15", "2 1.5", "20 -0.15", "21 -0.29", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.3", "3 -0.08", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.65", "7 -0.85", "8 -0.48", "9 0.06" } }, { 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 { 82, 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 { "8", "1 1 hydrophobe", "1 27 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 15 18 22 23 rings", "6 17 19 20 24 25 26 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 1 } } }