PC-Compounds ::= { { id { id cid 60184026 }, 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 }, 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, 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, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36, 36 }, aid2 { 29, 20, 60, 22, 27, 36, 9, 14, 19, 15, 16, 22, 13, 18, 23, 9, 10, 11, 12, 37, 38, 13, 17, 15, 39, 40, 16, 41, 42, 14, 20, 43, 44, 45, 46, 47, 18, 21, 24, 25, 48, 49, 50, 51, 26, 52, 28, 53, 54, 55, 27, 56, 29, 30, 27, 57, 31, 58, 59, 32, 33, 61, 34, 62, 63, 35, 64, 35, 65, 66, 67, 68, 69, 70, 71, 72 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 20, below 43, 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 }, conformers { { x { { -329, 10, -2 }, { -36572, 10, -4 }, { 57497, 10, -4 }, { 5871, 10, -4 }, { -14695, 10, -4 }, { 35434, 10, -4 }, { -17343, 10, -4 }, { 9008, 10, -4 }, { -579, 10, -4 }, { 92, 10, -3 }, { 20478, 10, -4 }, { 15462, 10, -4 }, { -12796, 10, -4 }, { -21576, 10, -4 }, { 29983, 10, -4 }, { 25402, 10, -4 }, { 4808, 10, -4 }, { -682, 10, -3 }, { -16458, 10, -4 }, { -25857, 10, -4 }, { 1702, 10, -3 }, { 49247, 10, -4 }, { -31168, 10, -4 }, { -6799, 10, -4 }, { -30575, 10, -4 }, { 17191, 10, -4 }, { 5442, 10, -4 }, { 54108, 10, -4 }, { -38124, 10, -4 }, { -36101, 10, -4 }, { 69276, 10, -4 }, { -51201, 10, -4 }, { -4918, 10, -3 }, { 74827, 10, -4 }, { -56729, 10, -4 }, { -6501, 10, -4 }, { -893, 10, -4 }, { 3691, 10, -4 }, { 16357, 10, -4 }, { 26423, 10, -4 }, { 20931, 10, -4 }, { 7891, 10, -4 }, { -30715, 10, -4 }, { 24868, 10, -4 }, { 38037, 10, -4 }, { 29984, 10, -4 }, { 20343, 10, -4 }, { -13555, 10, -4 }, { -9996, 10, -4 }, { -29561, 10, -4 }, { -17744, 10, -4 }, { 26336, 10, -4 }, { -33379, 10, -4 }, { -3786, 10, -3 }, { -32631, 10, -4 }, { -16196, 10, -4 }, { 26652, 10, -4 }, { 50016, 10, -4 }, { 50594, 10, -4 }, { -39235, 10, -4 }, { -30327, 10, -4 }, { 72873, 10, -4 }, { 73494, 10, -4 }, { -57077, 10, -4 }, { -5348, 10, -3 }, { 71838, 10, -4 }, { 85763, 10, -4 }, { 71205, 10, -4 }, { -66911, 10, -4 }, { -10902, 10, -4 }, { -13462, 10, -4 }, { -4304, 10, -4 } }, y { { -10143, 10, -4 }, { 8214, 10, -4 }, { -16034, 10, -4 }, { 617, 10, -2 }, { -15509, 10, -4 }, { -173, 10, -2 }, { 21339, 10, -4 }, { -419, 10, -3 }, { -15242, 10, -4 }, { 8508, 10, -4 }, { -1599, 10, -4 }, { -8891, 10, -4 }, { 8804, 10, -4 }, { -253, 10, -3 }, { -13485, 10, -4 }, { -20412, 10, -4 }, { 21613, 10, -4 }, { 29382, 10, -4 }, { -20713, 10, -4 }, { -958, 10, -4 }, { 27717, 10, -4 }, { -18241, 10, -4 }, { 25625, 10, -4 }, { 42841, 10, -4 }, { -25351, 10, -4 }, { 41165, 10, -4 }, { 48607, 10, -4 }, { -22191, 10, -4 }, { -19714, 10, -4 }, { -35302, 10, -4 }, { -22778, 10, -4 }, { -24028, 10, -4 }, { -39617, 10, -4 }, { -26095, 10, -4 }, { -3398, 10, -3 }, { 6879, 10, -3 }, { -13859, 10, -4 }, { -25257, 10, -4 }, { 968, 10, -4 }, { 7068, 10, -4 }, { -517, 10, -4 }, { -11726, 10, -4 }, { -2392, 10, -4 }, { -22235, 10, -4 }, { -10897, 10, -4 }, { -2251, 10, -3 }, { -29618, 10, -4 }, { -13317, 10, -4 }, { -29446, 10, -4 }, { -10457, 10, -4 }, { 2644, 10, -4 }, { 22138, 10, -4 }, { 30809, 10, -4 }, { 17156, 10, -4 }, { 32398, 10, -4 }, { 48206, 10, -4 }, { 45768, 10, -4 }, { -32018, 10, -4 }, { -14785, 10, -4 }, { 9101, 10, -4 }, { -39829, 10, -4 }, { -30296, 10, -4 }, { -13158, 10, -4 }, { -19636, 10, -4 }, { -47374, 10, -4 }, { -18543, 10, -4 }, { -26429, 10, -4 }, { -35841, 10, -4 }, { -37339, 10, -4 }, { 69497, 10, -4 }, { 64568, 10, -4 }, { 79019, 10, -4 } }, z { { 2476, 10, -3 }, { -26234, 10, -4 }, { -13325, 10, -4 }, { 1072, 10, -3 }, { -9261, 10, -4 }, { -6136, 10, -4 }, { -4059, 10, -4 }, { -7583, 10, -4 }, { -13691, 10, -4 }, { -5292, 10, -4 }, { -17797, 10, -4 }, { 577, 10, -3 }, { -6965, 10, -4 }, { -11154, 10, -4 }, { -19162, 10, -4 }, { 4097, 10, -4 }, { -935, 10, -4 }, { -35, 10, -3 }, { 4256, 10, -4 }, { -25794, 10, -4 }, { 2683, 10, -4 }, { -4421, 10, -4 }, { -3702, 10, -4 }, { 351, 10, -3 }, { 6681, 10, -4 }, { 6569, 10, -4 }, { 6951, 10, -4 }, { 9297, 10, -4 }, { 16966, 10, -4 }, { -1381, 10, -4 }, { 9566, 10, -4 }, { 19189, 10, -4 }, { 844, 10, -4 }, { 23348, 10, -4 }, { 11128, 10, -4 }, { 1091, 10, -3 }, { -24591, 10, -4 }, { -1248, 10, -3 }, { -2764, 10, -3 }, { -14693, 10, -4 }, { 10299, 10, -4 }, { 13128, 10, -4 }, { -5131, 10, -4 }, { -23319, 10, -4 }, { -26112, 10, -4 }, { 13779, 10, -4 }, { 101, 10, -3 }, { 11797, 10, -4 }, { 5873, 10, -4 }, { -29809, 10, -4 }, { -32218, 10, -4 }, { 2542, 10, -4 }, { -1306, 10, -3 }, { -2208, 10, -4 }, { 4757, 10, -4 }, { 3608, 10, -4 }, { 9309, 10, -4 }, { 1188, 10, -3 }, { 16567, 10, -4 }, { -35543, 10, -4 }, { -9399, 10, -4 }, { 243, 10, -3 }, { 6396, 10, -4 }, { 27196, 10, -4 }, { -5425, 10, -4 }, { 30686, 10, -4 }, { 23061, 10, -4 }, { 26771, 10, -4 }, { 12861, 10, -4 }, { 904, 10, -4 }, { 18238, 10, -4 }, { 14142, 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 "039655DA00000001" }, { 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 { 1010758, 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 { 61068, 10, -3 } }, { urn { label 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0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1513684, 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 { 3884, 10, -1 } } } } }, 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, 60, 32, 22, 17, 59, 13, 20, 50, 18, 76, 3, 69, 10, 15, 65, 14, 55, 53, 45, 44, 29, 52, 73, 51, 68, 19, 9, 23, 67, 4, 7, 28, 43, 66, 5, 46, 34, 63, 40, 11, 26, 16, 56, 41, 47, 33, 25, 74, 21, 48, 49, 72, 42, 12, 6, 62, 37, 36, 30, 64, 54, 39, 2, 35, 61, 58, 38, 24, 71, 57, 27, 31, 70, 8, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", 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