PC-Compounds ::= { { id { id cid 60190092 }, 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 }, element { 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 33, 20, 63, 18, 30, 36, 9, 10, 16, 11, 14, 18, 13, 17, 24, 9, 10, 11, 12, 37, 38, 39, 40, 41, 42, 13, 15, 14, 20, 43, 17, 23, 27, 44, 45, 28, 19, 21, 22, 46, 47, 48, 25, 49, 50, 26, 51, 52, 29, 53, 58, 59, 60, 26, 54, 55, 56, 57, 31, 32, 30, 61, 30, 62, 33, 64, 34, 65, 35, 35, 66, 67, 68, 69, 70 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 20, bottom 13, below 43, parity counterclockwise, 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 }, conformers { { x { { 67174, 10, -4 }, { -25525, 10, -4 }, { -33336, 10, -4 }, { 23291, 10, -4 }, { 15512, 10, -4 }, { -26722, 10, -4 }, { -15436, 10, -4 }, { -2356, 10, -4 }, { 1492, 10, -4 }, { 11213, 10, -4 }, { -14413, 10, -4 }, { -3913, 10, -4 }, { -16561, 10, -4 }, { -29429, 10, -4 }, { 537, 10, -3 }, { 22601, 10, -4 }, { -22, 10, -2 }, { -35331, 10, -4 }, { -47606, 10, -4 }, { -35782, 10, -4 }, { -44877, 10, -4 }, { -58849, 10, -4 }, { 19325, 10, -4 }, { -26432, 10, -4 }, { -50517, 10, -4 }, { -63006, 10, -4 }, { 37301, 10, -4 }, { 3515, 10, -4 }, { 25157, 10, -4 }, { 17354, 10, -4 }, { 45592, 10, -4 }, { 42631, 10, -4 }, { 59213, 10, -4 }, { 56252, 10, -4 }, { 64542, 10, -4 }, { 14756, 10, -4 }, { -183, 10, -4 }, { -3128, 10, -4 }, { 10547, 10, -4 }, { 17355, 10, -4 }, { -1405, 10, -3 }, { -14556, 10, -4 }, { -36203, 10, -4 }, { 2163, 10, -3 }, { 18409, 10, -4 }, { -51398, 10, -4 }, { -43155, 10, -4 }, { -40748, 10, -4 }, { -34291, 10, -4 }, { -50321, 10, -4 }, { -67397, 10, -4 }, { -56068, 10, -4 }, { 25717, 10, -4 }, { -52722, 10, -4 }, { -43421, 10, -4 }, { -66538, 10, -4 }, { -71101, 10, -4 }, { -24287, 10, -4 }, { -35623, 10, -4 }, { -27545, 10, -4 }, { -2981, 10, -4 }, { 35928, 10, -4 }, { -29735, 10, -4 }, { 4156, 10, -3 }, { 36282, 10, -4 }, { 60403, 10, -4 }, { 75147, 10, -4 }, { 21125, 10, -4 }, { 9748, 10, -4 }, { 7687, 10, -4 } }, y { { -1054, 10, -3 }, { 12363, 10, -4 }, { -3057, 10, -3 }, { 54361, 10, -4 }, { -15743, 10, -4 }, { -8683, 10, -4 }, { 26321, 10, -4 }, { -7662, 10, -4 }, { -1588, 10, -3 }, { -12462, 10, -4 }, { -13054, 10, -4 }, { 7624, 10, -4 }, { 13015, 10, -4 }, { 5978, 10, -4 }, { 1785, 10, -3 }, { -27551, 10, -4 }, { 29557, 10, -4 }, { -18421, 10, -4 }, { -13504, 10, -4 }, { 10715, 10, -4 }, { -11649, 10, -4 }, { -2387, 10, -3 }, { 18705, 10, -4 }, { 35676, 10, -4 }, { -24189, 10, -4 }, { -26971, 10, -4 }, { -26445, 10, -4 }, { 41936, 10, -4 }, { 31029, 10, -4 }, { 42464, 10, -4 }, { -18848, 10, -4 }, { -33024, 10, -4 }, { -17829, 10, -4 }, { -32006, 10, -4 }, { -24407, 10, -4 }, { 65711, 10, -4 }, { -10995, 10, -4 }, { -25834, 10, -4 }, { -21192, 10, -4 }, { -4971, 10, -4 }, { -23979, 10, -4 }, { -9233, 10, -4 }, { 8045, 10, -4 }, { -29414, 10, -4 }, { -36452, 10, -4 }, { -4325, 10, -4 }, { 3541, 10, -4 }, { 20378, 10, -4 }, { -10256, 10, -4 }, { -2852, 10, -4 }, { -19794, 10, -4 }, { -33112, 10, -4 }, { 9995, 10, -4 }, { -22714, 10, -4 }, { -32494, 10, -4 }, { -37259, 10, -4 }, { -20247, 10, -4 }, { 42846, 10, -4 }, { 3042, 10, -3 }, { 40813, 10, -4 }, { 50543, 10, -4 }, { 31584, 10, -4 }, { 15411, 10, -4 }, { -13675, 10, -4 }, { -38956, 10, -4 }, { -37123, 10, -4 }, { -23611, 10, -4 }, { 74275, 10, -4 }, { 68082, 10, -4 }, { 64537, 10, -4 } }, z { { -14998, 10, -4 }, { 3021, 10, -3 }, { 3621, 10, -4 }, { -8249, 10, -4 }, { -1029, 10, -4 }, { 7999, 10, -4 }, { 1852, 10, -4 }, { 7047, 10, -4 }, { -5536, 10, -4 }, { 12679, 10, -4 }, { 14922, 10, -4 }, { 4385, 10, -4 }, { 4744, 10, -4 }, { 7545, 10, -4 }, { 1201, 10, -4 }, { -4701, 10, -4 }, { -302, 10, -4 }, { 2811, 10, -4 }, { -4235, 10, -4 }, { 20616, 10, -4 }, { -1917, 10, -3 }, { -3186, 10, -4 }, { -673, 10, -4 }, { 676, 10, -4 }, { -25695, 10, -4 }, { -17527, 10, -4 }, { -1642, 10, -4 }, { -3498, 10, -4 }, { -3871, 10, -4 }, { -525, 10, -3 }, { -9897, 10, -4 }, { 9445, 10, -4 }, { -7065, 10, -4 }, { 12275, 10, -4 }, { 4021, 10, -4 }, { -9529, 10, -4 }, { -15197, 10, -4 }, { -598, 10, -3 }, { 19307, 10, -4 }, { 17766, 10, -4 }, { 15626, 10, -4 }, { 25177, 10, -4 }, { -751, 10, -4 }, { -15486, 10, -4 }, { 18, 10, -3 }, { 307, 10, -4 }, { 24369, 10, -4 }, { 19332, 10, -4 }, { -21591, 10, -4 }, { -22818, 10, -4 }, { 2345, 10, -4 }, { 1978, 10, -4 }, { 329, 10, -4 }, { -36305, 10, -4 }, { -24773, 10, -4 }, { -18688, 10, -4 }, { -20614, 10, -4 }, { -7285, 10, -4 }, { -1964, 10, -4 }, { 10256, 10, -4 }, { -4398, 10, -4 }, { -5257, 10, -4 }, { 38427, 10, -4 }, { -18562, 10, -4 }, { 15972, 10, -4 }, { 20909, 10, -4 }, { 6223, 10, -4 }, { -11981, 10, -4 }, { -8, 10, -3 }, { -17815, 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 "03966D8C00000001" }, { 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 { 1126077, 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 { 61082, 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 { 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528, 10, -2 }, { -249, 10, -2 }, { -195, 10, -2 }, { -59, 10, -2 }, { -342, 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 { 1538549, 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 { 385, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 84, 74, 14, 29, 46, 51, 9, 40, 76, 82, 15, 83, 55, 68, 4, 86, 80, 36, 45, 79, 7, 30, 81, 61, 69, 52, 23, 44, 8, 28, 18, 35, 22, 38, 77, 32, 12, 5, 73, 56, 47, 19, 75, 63, 88, 58, 85, 39, 13, 17, 78, 59, 70, 49, 20, 62, 67, 71, 6, 37, 11, 90, 53, 26, 25, 48, 43, 21, 54, 34, 16, 66, 24, 57, 87, 10, 41, 42, 2, 72, 89, 27, 64, 31, 50, 60, 3, 33, 65 } } } } }, 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 { "39", "1 -0.19", "10 0.21", "11 0.3", "12 -0.16", "13 -0.33", "14 0.48", "16 0.41", "17 -0.15", "18 0.57", "19 0.06", "2 -0.68", "20 0.28", "23 -0.15", "24 0.26", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "5 -0.69", "53 0.15", "6 -0.66", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.05", "8 0.16", "9 0.21" } }, { 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "4 5 8 9 10 rings", "5 19 21 22 25 26 rings", "5 7 12 13 15 17 rings", "6 15 17 23 28 29 30 rings", "6 27 31 32 33 34 35 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 36, 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 } } }