PC-Compounds ::= { { id { id cid 60193689 }, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 43, 43, 43, 11, 19, 17, 24, 77, 12, 14, 17, 13, 26, 27, 16, 23, 28, 11, 12, 15, 44, 13, 45, 46, 47, 48, 49, 24, 25, 50, 51, 52, 53, 17, 18, 20, 21, 22, 54, 55, 22, 29, 23, 30, 31, 32, 56, 57, 58, 59, 60, 33, 61, 62, 63, 64, 65, 66, 67, 68, 34, 69, 35, 70, 36, 71, 37, 72, 38, 39, 36, 73, 37, 74, 75, 76, 40, 78, 41, 79, 42, 80, 42, 81, 43 }, order { 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, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 12, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 13, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 25, bottom 24, below 50, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 86426, 10, -4 }, { 75359, 10, -4 }, { 83993, 10, -4 }, { -12192, 10, -4 }, { -44364, 10, -4 }, { -31945, 10, -4 }, { -23035, 10, -4 }, { 23308, 10, -4 }, { -24369, 10, -4 }, { 249, 10, -4 }, { 1114, 10, -4 }, { -8597, 10, -4 }, { 9009, 10, -4 }, { 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{ -26974, 10, -4 }, { -28335, 10, -4 }, { -12187, 10, -4 }, { -55664, 10, -4 }, { -28118, 10, -4 }, { -27589, 10, -4 }, { -14273, 10, -4 }, { -6526, 10, -3 }, { -19334, 10, -4 }, { -51248, 10, -4 }, { -12499, 10, -4 }, { -35404, 10, -4 }, { 31267, 10, -4 }, { 53387, 10, -4 }, { 521, 10, -2 }, { 74314, 10, -4 } }, y { { 805, 10, -4 }, { -15026, 10, -4 }, { -18451, 10, -4 }, { 12689, 10, -4 }, { 10348, 10, -4 }, { 50083, 10, -4 }, { 14749, 10, -4 }, { 21677, 10, -4 }, { -16409, 10, -4 }, { 20337, 10, -4 }, { 14306, 10, -4 }, { 1173, 10, -3 }, { 2328, 10, -3 }, { 28018, 10, -4 }, { 21771, 10, -4 }, { -7317, 10, -4 }, { 6353, 10, -4 }, { -14119, 10, -4 }, { 2773, 10, -4 }, { -791, 10, -3 }, { -27546, 10, -4 }, { 167, 10, -4 }, { -28659, 10, -4 }, { 3625, 10, -3 }, { 26729, 10, -4 }, { 9284, 10, -4 }, { 33159, 10, -4 }, { -13952, 10, -4 }, { -10098, 10, -4 }, { -38875, 10, -4 }, { 6125, 10, -4 }, { -40546, 10, -4 }, { 4474, 10, -4 }, { -4177, 10, -4 }, { -50832, 10, -4 }, { 3957, 10, -4 }, { -51633, 10, -4 }, { -1789, 10, -4 }, { 6284, 10, -4 }, { -6241, 10, -4 }, { 1832, 10, -4 }, { -4432, 10, -4 }, { -9165, 10, -4 }, { 30385, 10, -4 }, { 4326, 10, -4 }, { 13345, 10, -4 }, { 1255, 10, -4 }, { 21487, 10, -4 }, { 33659, 10, -4 }, { 33124, 10, -4 }, { 24993, 10, -4 }, { 29475, 10, -4 }, { 12292, 10, -4 }, { 6162, 10, -4 }, { -6553, 10, -4 }, { 33966, 10, -4 }, { 34756, 10, -4 }, { 22709, 10, -4 }, { 20233, 10, -4 }, { 36548, 10, -4 }, { 10458, 10, -4 }, { 1052, 10, -4 }, { 42429, 10, -4 }, { 3246, 10, -3 }, { 34227, 10, -4 }, { -22464, 10, -4 }, { -5027, 10, -4 }, { -12901, 10, -4 }, { -16352, 10, -4 }, { -38411, 10, -4 }, { 12506, 10, -4 }, { -41254, 10, -4 }, { -5876, 10, -4 }, { -59581, 10, -4 }, { 8614, 10, -4 }, { -61015, 10, -4 }, { 55002, 10, -4 }, { -3495, 10, -4 }, { 11152, 10, -4 }, { -1114, 10, -3 }, { 3292, 10, -4 } }, z { { -8107, 10, -4 }, { -18091, 10, -4 }, { 1569, 10, -4 }, { 9593, 10, -4 }, { -1062, 10, -3 }, { -14596, 10, -4 }, { -18388, 10, -4 }, { 12014, 10, -4 }, { -18747, 10, -4 }, { -9794, 10, -4 }, { 4502, 10, -4 }, { -19212, 10, -4 }, { 14066, 10, -4 }, { -22943, 10, -4 }, { -16115, 10, -4 }, { -9634, 10, -4 }, { -1285, 10, -3 }, { 238, 10, -3 }, { 19797, 10, -4 }, { 14467, 10, -4 }, { 467, 10, -4 }, { 2272, 10, -3 }, { -1286, 10, -3 }, { -11322, 10, -4 }, { -34119, 10, -4 }, { 18203, 10, -4 }, { 17397, 10, -4 }, { -32969, 10, -4 }, { 17808, 10, -4 }, { 8801, 10, -4 }, { 34056, 10, -4 }, { -18317, 10, -4 }, { 11934, 10, -4 }, { 29162, 10, -4 }, { 3495, 10, -4 }, { 37256, 10, -4 }, { -9867, 10, -4 }, { -527, 10, -4 }, { 18581, 10, -4 }, { -6341, 10, -4 }, { 12768, 10, -4 }, { 306, 10, -4 }, { -5925, 10, -4 }, { -9079, 10, -4 }, { 3536, 10, -4 }, { -2971, 10, -3 }, { -17027, 10, -4 }, { 24565, 10, -4 }, { 12199, 10, -4 }, { -27209, 10, -4 }, { -26559, 10, -4 }, { -11243, 10, -4 }, { -16139, 10, -4 }, { 28878, 10, -4 }, { 16692, 10, -4 }, { -9032, 10, -4 }, { -2222, 10, -4 }, { -30846, 10, -4 }, { -42109, 10, -4 }, { -38552, 10, -4 }, { 29067, 10, -4 }, { 17183, 10, -4 }, { 12636, 10, -4 }, { 15229, 10, -4 }, { 28227, 10, -4 }, { -38452, 10, -4 }, { -35978, 10, -4 }, { -35166, 10, -4 }, { 11551, 10, -4 }, { 19244, 10, -4 }, { 40537, 10, -4 }, { -28703, 10, -4 }, { 31663, 10, -4 }, { 9883, 10, -4 }, { 46083, 10, -4 }, { -13791, 10, -4 }, { -6954, 10, -4 }, { -5701, 10, -4 }, { 28291, 10, -4 }, { -16029, 10, -4 }, { 18018, 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 "03967B9900000001" }, { 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 { 1267464, 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 { 50837, 10, -3 } }, { urn { label 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