PC-Compounds ::= { { id { id cid 72667921 }, 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 }, element { s, o, o, 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, 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, 1, 1, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 4, 5, 7, 27, 16, 17, 11, 13, 17, 11, 15, 10, 20, 21, 16, 18, 24, 11, 12, 14, 40, 13, 41, 42, 16, 43, 15, 19, 22, 18, 44, 45, 26, 46, 23, 29, 25, 47, 28, 48, 25, 31, 30, 49, 50, 51, 28, 52, 33, 34, 53, 32, 54, 36, 55, 56, 35, 57, 35, 58, 37, 59, 38, 60, 61, 62, 63, 64, 39, 65, 39, 66, 67 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 7, bottom 10, below 40, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 12, bottom 16, below 43, 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 }, conformers { { x { { -13173, 10, -4 }, { 40657, 10, -4 }, { 20963, 10, -4 }, { -7236, 10, -4 }, { -17132, 10, -4 }, { 17803, 10, -4 }, { -3246, 10, -4 }, { -11346, 10, -4 }, { 44005, 10, -4 }, { -898, 10, -4 }, { 3207, 10, -4 }, { 12684, 10, -4 }, { 23301, 10, -4 }, { -6431, 10, -4 }, { -8325, 10, -4 }, { 36618, 10, -4 }, { 25404, 10, -4 }, { 40035, 10, -4 }, { -10006, 10, -4 }, { -9566, 10, -4 }, { -23929, 10, -4 }, { -13637, 10, -4 }, { -21469, 10, -4 }, { 57237, 10, -4 }, { -30439, 10, -4 }, { -15455, 10, -4 }, { -27348, 10, -4 }, { -17275, 10, -4 }, { 1557, 10, -4 }, { 6824, 10, -3 }, { -22337, 10, -4 }, { 463, 10, -4 }, { -377, 10, -2 }, { -2817, 10, -3 }, { -11291, 10, -4 }, { 8215, 10, -3 }, { -48877, 10, -4 }, { -39344, 10, -4 }, { -49698, 10, -4 }, { 564, 10, -4 }, { 14837, 10, -4 }, { 13003, 10, -4 }, { 24787, 10, -4 }, { 45874, 10, -4 }, { 41637, 10, -4 }, { -8671, 10, -4 }, { -27821, 10, -4 }, { -14669, 10, -4 }, { 58797, 10, -4 }, { 57516, 10, -4 }, { -40586, 10, -4 }, { -18303, 10, -4 }, { -21413, 10, -4 }, { 10642, 10, -4 }, { 66559, 10, -4 }, { 67842, 10, -4 }, { -31441, 10, -4 }, { 8877, 10, -4 }, { -37399, 10, -4 }, { -20243, 10, -4 }, { -11913, 10, -4 }, { 83063, 10, -4 }, { 84306, 10, -4 }, { 89726, 10, -4 }, { -56949, 10, -4 }, { -4, 10, 0 }, { -584, 10, -2 } }, y { { 21915, 10, -4 }, { -12706, 10, -4 }, { 16085, 10, -4 }, { 16614, 10, -4 }, { 35838, 10, -4 }, { 5685, 10, -4 }, { 18142, 10, -4 }, { -1275, 10, -3 }, { 114, 10, -4 }, { -1584, 10, -4 }, { 4511, 10, -4 }, { -6254, 10, -4 }, { 2629, 10, -4 }, { 1062, 10, -3 }, { 21253, 10, -4 }, { -4524, 10, -4 }, { 11266, 10, -4 }, { 12283, 10, -4 }, { 11911, 10, -4 }, { -25133, 10, -4 }, { -11773, 10, -4 }, { 3336, 10, -3 }, { -32224, 10, -4 }, { -5214, 10, -4 }, { -2367, 10, -3 }, { 24011, 10, -4 }, { 12065, 10, -4 }, { 34659, 10, -4 }, { -30542, 10, -4 }, { 2517, 10, -4 }, { -45362, 10, -4 }, { -43586, 10, -4 }, { 17394, 10, -4 }, { -105, 10, -3 }, { -509, 10, -2 }, { -2861, 10, -4 }, { 9607, 10, -4 }, { -8838, 10, -4 }, { -3509, 10, -4 }, { -1798, 10, -4 }, { -16789, 10, -4 }, { -5225, 10, -4 }, { 11989, 10, -4 }, { 13396, 10, -4 }, { 20892, 10, -4 }, { 3717, 10, -4 }, { -2933, 10, -4 }, { 41916, 10, -4 }, { -5163, 10, -4 }, { -15689, 10, -4 }, { -25945, 10, -4 }, { 25196, 10, -4 }, { 44042, 10, -4 }, { -24941, 10, -4 }, { 2185, 10, -4 }, { 13092, 10, -4 }, { -51169, 10, -4 }, { -48043, 10, -4 }, { 27614, 10, -4 }, { -542, 10, -3 }, { -61016, 10, -4 }, { -13312, 10, -4 }, { -227, 10, -3 }, { 2966, 10, -4 }, { 13762, 10, -4 }, { -19039, 10, -4 }, { -9573, 10, -4 } }, z { { -18338, 10, -4 }, { 1561, 10, -3 }, { -24555, 10, -4 }, { -30456, 10, -4 }, { -17526, 10, -4 }, { -4023, 10, -4 }, { -5097, 10, -4 }, { 9096, 10, -4 }, { -3563, 10, -4 }, { 9564, 10, -4 }, { -4407, 10, -4 }, { 15414, 10, -4 }, { 9025, 10, -4 }, { 16688, 10, -4 }, { 7891, 10, -4 }, { 7359, 10, -4 }, { -14165, 10, -4 }, { -10538, 10, -4 }, { 30047, 10, -4 }, { 3347, 10, -4 }, { 14403, 10, -4 }, { 12065, 10, -4 }, { 5094, 10, -4 }, { -6358, 10, -4 }, { 12084, 10, -4 }, { 34411, 10, -4 }, { -14573, 10, -4 }, { 25472, 10, -4 }, { -3198, 10, -4 }, { 811, 10, -4 }, { 74, 10, -4 }, { -81, 10, -2 }, { -6893, 10, -4 }, { -19247, 10, -4 }, { -65, 10, -2 }, { -2232, 10, -4 }, { -3886, 10, -4 }, { -16241, 10, -4 }, { -856, 10, -3 }, { -12929, 10, -4 }, { 13609, 10, -4 }, { 26333, 10, -4 }, { 14526, 10, -4 }, { -19726, 10, -4 }, { -3971, 10, -4 }, { 37037, 10, -4 }, { 19198, 10, -4 }, { 5519, 10, -4 }, { -17206, 10, -4 }, { -3124, 10, -4 }, { 15051, 10, -4 }, { 4483, 10, -3 }, { 29064, 10, -4 }, { -5047, 10, -4 }, { 11644, 10, -4 }, { -2064, 10, -4 }, { 1242, 10, -4 }, { -13344, 10, -4 }, { -3249, 10, -4 }, { -25246, 10, -4 }, { -10423, 10, -4 }, { 892, 10, -4 }, { -12947, 10, -4 }, { 3099, 10, -4 }, { 2073, 10, -4 }, { -1991, 10, -3 }, { -6226, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454D31100000001" }, { 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 { 1218007, 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 { 66773, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18409446960954901853", "11421498 54 18199461079141699361", "11578080 2 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