PC-Compounds ::= { { id { id cid 59215879 }, 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 { f, f, f, f, f, f, f, 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, 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, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 28, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 42, 42, 43, 43, 44 }, aid2 { 41, 45, 45, 45, 46, 46, 46, 21, 62, 29, 14, 15, 17, 18, 20, 22, 22, 26, 25, 29, 31, 16, 18, 47, 20, 21, 48, 19, 49, 50, 19, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 23, 24, 61, 25, 27, 26, 63, 30, 33, 29, 32, 34, 35, 36, 39, 64, 65, 66, 37, 38, 40, 67, 68, 69, 70, 71, 72, 73, 41, 76, 42, 74, 43, 75, 77, 78, 79, 41, 80, 44, 46, 44, 45, 81 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 18, bottom 16, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 20, bottom 21, below 48, parity any, 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 { { 2461, 10, -3 }, { 61187, 10, -4 }, { 60674, 10, -4 }, { 75912, 10, -4 }, { 36691, 10, -4 }, { 5772, 10, -3 }, { 42485, 10, -4 }, { -62498, 10, -4 }, { 5172, 10, -4 }, { -75837, 10, -4 }, { -48021, 10, -4 }, { -30702, 10, -4 }, { 5729, 10, -4 }, { -70654, 10, -4 }, { -66626, 10, -4 }, { -82332, 10, -4 }, { -89279, 10, -4 }, { -57641, 10, -4 }, { -94587, 10, -4 }, { -52937, 10, -4 }, { -71886, 10, -4 }, { -34399, 10, -4 }, { -25503, 10, -4 }, { -11938, 10, -4 }, { -7743, 10, -4 }, { -17435, 10, -4 }, { -2433, 10, -4 }, { 26824, 10, -4 }, { 11834, 10, -4 }, { 3067, 10, -4 }, { 13906, 10, -4 }, { 36402, 10, -4 }, { 1203, 10, -4 }, { 30402, 10, -4 }, { 28364, 10, -4 }, { 12201, 10, -4 }, { 36632, 10, -4 }, { 44883, 10, -4 }, { -589, 10, -4 }, { 10334, 10, -4 }, { 15834, 10, -4 }, { 45338, 10, -4 }, { 5359, 10, -3 }, { 53818, 10, -4 }, { 62656, 10, -4 }, { 45572, 10, -4 }, { -68959, 10, -4 }, { -65048, 10, -4 }, { -82221, 10, -4 }, { -82362, 10, -4 }, { -89061, 10, -4 }, { -95643, 10, -4 }, { -59238, 10, -4 }, { -53784, 10, -4 }, { -99549, 10, -4 }, { -101823, 10, -4 }, { -4577, 10, -3 }, { -53726, 10, -4 }, { -73228, 10, -4 }, { -81414, 10, -4 }, { -28938, 10, -4 }, { -65975, 10, -4 }, { -14858, 10, -4 }, { 19397, 10, -4 }, { 7204, 10, -4 }, { 20585, 10, -4 }, { -3095, 10, -4 }, { 24699, 10, -4 }, { 41045, 10, -4 }, { 28156, 10, -4 }, { 20344, 10, -4 }, { 28381, 10, -4 }, { 37835, 10, -4 }, { 29896, 10, -4 }, { 44981, 10, -4 }, { 16575, 10, -4 }, { 4588, 10, -4 }, { 2231, 10, -4 }, { -11325, 10, -4 }, { 13142, 10, -4 }, { 606, 10, -2 } }, y { { 38397, 10, -4 }, { -20431, 10, -4 }, { 864, 10, -4 }, { -7107, 10, -4 }, { 20951, 10, -4 }, { 2363, 10, -3 }, { 31581, 10, -4 }, { 33167, 10, -4 }, { -21745, 10, -4 }, { 761, 10, -4 }, { -4288, 10, -4 }, { -19952, 10, -4 }, { -16994, 10, -4 }, { -8975, 10, -4 }, { 1208, 10, -3 }, { -18619, 10, -4 }, { 3926, 10, -4 }, { -15095, 10, -4 }, { -955, 10, -3 }, { 6867, 10, -4 }, { 22612, 10, -4 }, { -7506, 10, -4 }, { 241, 10, -3 }, { -644, 10, -4 }, { -1334, 10, -3 }, { -22552, 10, -4 }, { 957, 10, -3 }, { -25591, 10, -4 }, { -21275, 10, -4 }, { 18296, 10, -4 }, { -16483, 10, -4 }, { -14401, 10, -4 }, { 10581, 10, -4 }, { -28651, 10, -4 }, { -39049, 10, -4 }, { 28035, 10, -4 }, { -2341, 10, -4 }, { -16288, 10, -4 }, { 17515, 10, -4 }, { 20322, 10, -4 }, { 29049, 10, -4 }, { 7833, 10, -4 }, { -6116, 10, -4 }, { 5945, 10, -4 }, { -813, 10, -3 }, { 20732, 10, -4 }, { -4175, 10, -4 }, { 16868, 10, -4 }, { -24183, 10, -4 }, { -25894, 10, -4 }, { 11069, 10, -4 }, { 7984, 10, -4 }, { -2095, 10, -3 }, { -21899, 10, -4 }, { -8436, 10, -4 }, { -13817, 10, -4 }, { 15156, 10, -4 }, { 3389, 10, -4 }, { 18446, 10, -4 }, { 26817, 10, -4 }, { 12229, 10, -4 }, { 39729, 10, -4 }, { -32672, 10, -4 }, { -25599, 10, -4 }, { -15646, 10, -4 }, { -7876, 10, -4 }, { 3995, 10, -4 }, { -37264, 10, -4 }, { -31062, 10, -4 }, { -20342, 10, -4 }, { -45949, 10, -4 }, { -38824, 10, -4 }, { -43871, 10, -4 }, { -733, 10, -4 }, { -25585, 10, -4 }, { 34926, 10, -4 }, { 25168, 10, -4 }, { 782, 10, -3 }, { 19136, 10, -4 }, { 21134, 10, -4 }, { 13879, 10, -4 } }, z { { -20499, 10, -4 }, { -24175, 10, -4 }, { -28534, 10, -4 }, { -15319, 10, -4 }, { 28985, 10, -4 }, { 24153, 10, -4 }, { 10923, 10, -4 }, { 12773, 10, -4 }, { 22221, 10, -4 }, { 1012, 10, -4 }, { -968, 10, -4 }, { 2912, 10, -4 }, { -527, 10, -4 }, { -8656, 10, -4 }, { 2328, 10, -4 }, { -9774, 10, -4 }, { -3761, 10, -4 }, { -3668, 10, -4 }, { -8673, 10, -4 }, { 7299, 10, -4 }, { 12126, 10, -4 }, { -856, 10, -4 }, { -4666, 10, -4 }, { -4603, 10, -4 }, { -788, 10, -4 }, { 2848, 10, -4 }, { -855, 10, -3 }, { 12344, 10, -4 }, { 11783, 10, -4 }, { 84, 10, -3 }, { -13033, 10, -4 }, { 8043, 10, -4 }, { -2198, 10, -3 }, { 27171, 10, -4 }, { 4856, 10, -4 }, { -3199, 10, -4 }, { 15049, 10, -4 }, { -2871, 10, -4 }, { 15317, 10, -4 }, { -26019, 10, -4 }, { -16628, 10, -4 }, { 1114, 10, -3 }, { -6778, 10, -4 }, { 226, 10, -4 }, { -1845, 10, -3 }, { 18624, 10, -4 }, { -18414, 10, -4 }, { -7445, 10, -4 }, { -19199, 10, -4 }, { -1562, 10, -4 }, { -12087, 10, -4 }, { 4163, 10, -4 }, { 5479, 10, -4 }, { -11365, 10, -4 }, { -18374, 10, -4 }, { -1641, 10, -4 }, { 7274, 10, -4 }, { 17689, 10, -4 }, { 2217, 10, -3 }, { 8765, 10, -4 }, { -78, 10, -2 }, { 1905, 10, -3 }, { 5829, 10, -4 }, { -1475, 10, -3 }, { -2164, 10, -3 }, { -12706, 10, -4 }, { -29491, 10, -4 }, { 30878, 10, -4 }, { 28313, 10, -4 }, { 33954, 10, -4 }, { 7774, 10, -4 }, { -5999, 10, -4 }, { 7627, 10, -4 }, { 23419, 10, -4 }, { -844, 10, -3 }, { 3974, 10, -4 }, { 2121, 10, -3 }, { 19534, 10, -4 }, { 16714, 10, -4 }, { -36478, 10, -4 }, { -2825, 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 "0387900700000001" }, { 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 { 1656659, 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 { 55905, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value 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17972311816065244314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 86408, 10, -2 }, { 2231, 10, -2 }, { 396, 10, -2 }, { 236, 10, -2 }, { 4458, 10, -2 }, { 87, 10, -2 }, { -1, 10, -2 }, { -77, 10, -2 }, { 346, 10, -2 }, { -302, 10, -2 }, { -88, 10, -2 }, { -438, 10, -2 }, { 85, 10, -2 }, { -103, 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 { 1879354, 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 { 4753, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 36, 33, 40, 15, 7, 32, 25, 18, 17, 5, 12, 20, 21, 42, 8, 31, 6, 35, 43, 9, 37, 23, 2, 38, 14, 34, 41, 11, 13, 4, 30, 3, 19, 16, 29, 22, 26, 24, 39, 28, 10 } } } } }, 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 { "49", "1 -0.19", "10 -0.81", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.27", "15 0.27", "17 0.27", "18 0.37", "2 -0.34", "20 0.37", "21 0.28", "22 0.41", "23 -0.15", "25 0.12", "26 0.16", "28 0.2", "29 0.57", "3 -0.34", "30 -0.14", "31 0.3", "32 -0.14", "33 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.34", "40 -0.15", "41 0.19", "42 -0.14", "43 -0.14", "44 -0.15", "45 1.16", "46 1.16", "5 -0.34", "6 -0.34", "61 0.15", "62 0.4", "63 0.15", "67 0.15", "7 -0.34", "74 0.15", "75 0.15", "76 0.15", "8 -0.68", "80 0.15", "81 0.15", "9 -0.57" } }, { urn { label "Count", name 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