PC-Compounds ::= { { id { id cid 60186797 }, 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 }, element { o, o, o, o, n, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 25, 65, 26, 31, 35, 9, 33, 16, 17, 18, 15, 22, 26, 21, 24, 28, 26, 32, 64, 34, 11, 12, 14, 15, 16, 38, 39, 17, 40, 41, 18, 19, 20, 42, 21, 23, 43, 44, 45, 46, 47, 48, 49, 50, 20, 51, 52, 53, 54, 22, 25, 55, 24, 27, 29, 56, 57, 30, 58, 59, 60, 61, 31, 62, 31, 63, 33, 34, 36, 37, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, double, 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, single, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 6, top 21, bottom 25, below 55, 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, 74 }, conformers { { x { { 2416, 10, -4 }, { -15342, 10, -4 }, { 71385, 10, -4 }, { -52434, 10, -4 }, { -11646, 10, -4 }, { -4614, 10, -4 }, { 32052, 10, -4 }, { -27961, 10, -4 }, { -60926, 10, -4 }, { 5345, 10, -4 }, { -533, 10, -4 }, { 7346, 10, -4 }, { -32655, 10, -4 }, { 1841, 10, -3 }, { -4527, 10, -4 }, { -12449, 10, -4 }, { 2042, 10, -4 }, { -18263, 10, -4 }, { -41822, 10, -4 }, { -43092, 10, -4 }, { 19242, 10, -4 }, { 825, 10, -3 }, { 31338, 10, -4 }, { 39646, 10, -4 }, { 10268, 10, -4 }, { -16096, 10, -4 }, { 36841, 10, -4 }, { 3691, 10, -3 }, { 53122, 10, -4 }, { 50296, 10, -4 }, { 5831, 10, -3 }, { -39382, 10, -4 }, { -39632, 10, -4 }, { -52904, 10, -4 }, 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}, { 44526, 10, -4 }, { 374, 10, -4 }, { 10142, 10, -4 }, { 7691, 10, -4 }, { 33528, 10, -4 }, { 20903, 10, -4 }, { 17131, 10, -4 }, { -629, 10, -4 }, { 9097, 10, -4 }, { 16354, 10, -4 } }, z { { -22533, 10, -4 }, { 1379, 10, -4 }, { 11674, 10, -4 }, { 21884, 10, -4 }, { -4005, 10, -4 }, { -7754, 10, -4 }, { -2193, 10, -4 }, { -4176, 10, -4 }, { 11516, 10, -4 }, { -5978, 10, -4 }, { 7779, 10, -4 }, { -14904, 10, -4 }, { 2842, 10, -4 }, { -3765, 10, -4 }, { -13446, 10, -4 }, { 696, 10, -3 }, { -8589, 10, -4 }, { -515, 10, -4 }, { -7575, 10, -4 }, { -3544, 10, -4 }, { -4972, 10, -4 }, { -8336, 10, -4 }, { 388, 10, -4 }, { 1148, 10, -4 }, { -22003, 10, -4 }, { -3234, 10, -4 }, { 3712, 10, -4 }, { -1885, 10, -4 }, { 4866, 10, -4 }, { 7452, 10, -4 }, { 799, 10, -3 }, { 4137, 10, -4 }, { 17367, 10, -4 }, { 1021, 10, -4 }, { 12034, 10, -4 }, { 27156, 10, -4 }, { -11899, 10, -4 }, { 13738, 10, -4 }, { 13565, 10, -4 }, { -24538, 10, -4 }, { -17562, 10, -4 }, { 13149, 10, -4 }, { -23959, 10, -4 }, { -13557, 10, -4 }, { 16737, 10, -4 }, { 5752, 10, -4 }, { -16289, 10, -4 }, { -411, 10, -4 }, { -9003, 10, -4 }, { 7933, 10, -4 }, { -1746, 10, -3 }, { -4275, 10, -4 }, { 2455, 10, -4 }, { -10716, 10, -4 }, { -62, 10, -3 }, { -30233, 10, -4 }, { -23732, 10, -4 }, { 3421, 10, -4 }, { 6964, 10, -4 }, { -1266, 10, -4 }, { -10979, 10, -4 }, { 5151, 10, -4 }, { 9964, 10, -4 }, { -12792, 10, -4 }, { -31289, 10, -4 }, { 15125, 10, -4 }, { 19537, 10, -4 }, { 211, 10, -3 }, { 26408, 10, -4 }, { 37376, 10, -4 }, { 25601, 10, -4 }, { -14702, 10, -4 }, { -11575, 10, -4 }, { -19792, 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 "039660AD00000001" }, { 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 { 1064792, 10, -4 } }, { urn { label "Feature", 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