PC-Compounds ::= { { id { id cid 60196441 }, 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 }, element { f, f, f, f, 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, 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, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 39, 40, 40 }, aid2 { 41, 41, 41, 42, 42, 42, 43, 15, 52, 18, 54, 25, 14, 17, 19, 19, 24, 23, 25, 30, 15, 18, 44, 16, 45, 17, 46, 47, 48, 49, 50, 51, 20, 21, 53, 23, 27, 25, 26, 28, 29, 24, 55, 31, 32, 33, 34, 56, 57, 58, 59, 60, 61, 62, 63, 64, 35, 65, 36, 66, 38, 39, 40, 67, 37, 42, 37, 41, 68, 43, 69, 70, 71, 72, 43, 73 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 18, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 14, 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 }, conformers { { x { { 52875, 10, -4 }, { 31615, 10, -4 }, { 38627, 10, -4 }, { 53179, 10, -4 }, { 5464, 10, -3 }, { 68888, 10, -4 }, { 22466, 10, -4 }, { -89416, 10, -4 }, { -63106, 10, -4 }, { -3418, 10, -4 }, { -54157, 10, -4 }, { -38734, 10, -4 }, { -1628, 10, -4 }, { -65782, 10, -4 }, { -75939, 10, -4 }, { -7296, 10, -3 }, { -57755, 10, -4 }, { -70693, 10, -4 }, { -41104, 10, -4 }, { -31205, 10, -4 }, { -18025, 10, -4 }, { 17903, 10, -4 }, { -15188, 10, -4 }, { -25803, 10, -4 }, { 337, 10, -3 }, { 28511, 10, -4 }, { -749, 10, -3 }, { 18358, 10, -4 }, { 20952, 10, -4 }, { 6135, 10, -4 }, { 36966, 10, -4 }, { 29702, 10, -4 }, { -1206, 10, -4 }, { -3655, 10, -4 }, { 4661, 10, -3 }, { 39344, 10, -4 }, { 478, 10, -2 }, { 8912, 10, -4 }, { -5047, 10, -4 }, { 6461, 10, -4 }, { 40608, 10, -4 }, { 55648, 10, -4 }, { 12744, 10, -4 }, { -63347, 10, -4 }, { -74002, 10, -4 }, { -77611, 10, -4 }, { -76749, 10, -4 }, { -54647, 10, -4 }, { -53431, 10, -4 }, { -69642, 10, -4 }, { -81135, 10, -4 }, { -94989, 10, -4 }, { -33228, 10, -4 }, { -66356, 10, -4 }, { -24289, 10, -4 }, { 27315, 10, -4 }, { 1857, 10, -3 }, { 9708, 10, -4 }, { 19368, 10, -4 }, { 31311, 10, -4 }, { 14428, 10, -4 }, { 13575, 10, -4 }, { -585, 10, -4 }, { 10888, 10, -4 }, { 36323, 10, -4 }, { 23003, 10, -4 }, { -8537, 10, -4 }, { 55312, 10, -4 }, { 13896, 10, -4 }, { -15554, 10, -4 }, { -3336, 10, -4 }, { 885, 10, -4 }, { 9427, 10, -4 } }, y { { 16715, 10, -4 }, { 15227, 10, -4 }, { 27998, 10, -4 }, { -19318, 10, -4 }, { 2356, 10, -4 }, { -8945, 10, -4 }, { 40923, 10, -4 }, { 194, 10, -3 }, { -25136, 10, -4 }, { -22684, 10, -4 }, { 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-10369, 10, -4 }, { -22167, 10, -4 }, { -25392, 10, -4 }, { -4603, 10, -4 }, { 11313, 10, -4 }, { 11112, 10, -4 }, { 34622, 10, -4 }, { 20077, 10, -4 }, { 7054, 10, -4 }, { 23574, 10, -4 }, { 27561, 10, -4 } }, z { { 27968, 10, -4 }, { 32274, 10, -4 }, { 16133, 10, -4 }, { -26719, 10, -4 }, { -27654, 10, -4 }, { -15838, 10, -4 }, { -14335, 10, -4 }, { 6236, 10, -4 }, { -9167, 10, -4 }, { 18837, 10, -4 }, { -1015, 10, -4 }, { 317, 10, -4 }, { -291, 10, -3 }, { 2973, 10, -4 }, { 7465, 10, -4 }, { -1751, 10, -4 }, { -2846, 10, -4 }, { -8768, 10, -4 }, { -1487, 10, -4 }, { -3805, 10, -4 }, { -4306, 10, -4 }, { 8456, 10, -4 }, { -2499, 10, -4 }, { -238, 10, -4 }, { 8557, 10, -4 }, { 6, 10, -1 }, { -672, 10, -3 }, { -1064, 10, -4 }, { 2262, 10, -3 }, { -15254, 10, -4 }, { -5059, 10, -4 }, { 14828, 10, -4 }, { 3851, 10, -4 }, { -19864, 10, -4 }, { -729, 10, -3 }, { 12594, 10, -4 }, { 1536, 10, -4 }, { 1275, 10, -4 }, { 18065, 10, -4 }, { -22439, 10, -4 }, { 22027, 10, -4 }, { -19116, 10, -4 }, { -11869, 10, -4 }, { 11537, 10, -4 }, { 1789, 10, -3 }, { -11573, 10, -4 }, { 2157, 10, -4 }, { -12599, 10, -4 }, { 515, 10, -3 }, { -18358, 10, -4 }, { -7505, 10, -4 }, { 8527, 10, -4 }, { -5219, 10, -4 }, { -16696, 10, -4 }, { 1144, 10, -4 }, { 922, 10, -4 }, { -11743, 10, -4 }, { 706, 10, -4 }, { 30629, 10, -4 }, { 2338, 10, -3 }, { 24912, 10, -4 }, { -13861, 10, -4 }, { -23461, 10, -4 }, { -18546, 10, -4 }, { -12029, 10, -4 }, { 23334, 10, -4 }, { -28259, 10, -4 }, { -208, 10, -4 }, { 9381, 10, -4 }, { 19783, 10, -4 }, { 20719, 10, -4 }, { 25021, 10, -4 }, { -32672, 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 "0396865900000001" }, { 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 { 1611272, 10, -4 } }, { urn { label "Feature", 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